lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCN(C=O)C1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHHGCRMRDBRTQS-WFQJRKAESA-N
Target: 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P56937
Assay: Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol after 7 hrs
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.76, ALogP 6.82, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FWIAKJCGLTYNRM-QWRGUYRKSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 352.42, ALogP -1.51, HBA 5, HBD 5, PSA 144.38, QED 0.34
Compound (SMILES): NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BQOOXGOWUUFKRN-STQMWFEESA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 391.45, ALogP -1.03, HBA 5, HBD 6, PSA 160.17, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B mediated pNPP hydrolysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)OC)c(O)c1
InChIKey: IGPWYKNSJVLRFJ-KWCWTYMSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B mediated pNPP hydrolysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 690.83, ALogP 5.22, HBA 12, HBD 6, PSA 192.44, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: QSTORXOHOONJBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B mediated pNPP hydrolysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.66, ALogP 7.66, HBA 6, HBD 4, PSA 124.29, QED 0.1
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccnc(Cl)c3)n2)ccn1
InChIKey: LHHRYGILULYQQG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 282.69, ALogP 2.45, HBA 5, HBD 1, PSA 91.14, QED 0.73
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)ccn1
InChIKey: LDTILRVDNRDWEX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.26, ALogP 1.67, HBA 6, HBD 1, PSA 114.93, QED 0.76
Compound (SMILES): COc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: PUTRHUICKBWDCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): COc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: PVNZBHXFSZYCEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 25240 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): COc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: OQMQZCNXFUWGMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 293.35, ALogP 2.21, HBA 5, HBD 2, PSA 80.32, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1NC1CCCC1)C(F)(F)F
InChIKey: OOKKNKJSQBQKDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.31, ALogP 2.7, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccncc1NC1CCCC1
InChIKey: CIWATJKMNLQEKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 255.34, ALogP 1.81, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCN(C(C)=O)CC2)CC3)cc1
InChIKey: BNGJUFOQKFIMHD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.68, ALogP 4.24, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2ccccc2)CC3)cc1
InChIKey: FWROZMQRBMGKLZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.63, ALogP 5.43, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccc(NC(C)=O)c2)CC3)cc1
InChIKey: JWVAOOHPEPQNQV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 5.39, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cccs2)CC3)cc1
InChIKey: NCLAAFBKONZYBL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.66, ALogP 5.49, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: SNHKGZCRUXCSTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.88, ALogP 4.42, HBA 4, HBD 0, PSA 51.54, QED 0.56
Compound (SMILES): C/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: QMASRRNMOQPGAD-LUOAPIJWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.32, ALogP 4.71, HBA 5, HBD 0, PSA 60.66, QED 0.36
Compound (SMILES): C/N=C/C(=O)c1ccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1
InChIKey: PVGZEPOYEQBVCV-LUOAPIJWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.32, ALogP 4.71, HBA 5, HBD 0, PSA 60.66, QED 0.36
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1ccccn1
InChIKey: KBBUUCXOXWJCLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.22, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1cccnc1
InChIKey: XYQSURDVJCTREQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.22, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: XCBVVBMORUYAJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 332.41, ALogP 3.72, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: VQSBCCFCEYSUBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 375.43, ALogP 2.82, HBA 6, HBD 2, PSA 93.37, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: SQEREIXEURLXJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 347.42, ALogP 3.31, HBA 6, HBD 2, PSA 76.3, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HKOUNDNKRVMCIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.52, ALogP 4.25, HBA 7, HBD 2, PSA 92.52, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc(C)c1O
InChIKey: XVEXECDZILLSIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.46, ALogP 4.05, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(-c3ccccc3)ccc1-2
InChIKey: DXRZFDYGJGBYNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.78, ALogP 3.81, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(NC3CC3)ccc1-2
InChIKey: DRZUDAIPBYGUPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 312.76, ALogP 2.72, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: WKYYFGMWPBWQAS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 314.74, ALogP 2.1, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2)C1CC1
InChIKey: XUYWOWROBBRKEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.77, ALogP 2.49, HBA 6, HBD 1, PSA 77.63, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: DUUGKXAWODQEGB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.79, ALogP 1.52, HBA 7, HBD 1, PSA 94.7, QED 0.59
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(-n3ccnc3)ccc1-2
InChIKey: FESQXMPJZDBHFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.75, ALogP 2.33, HBA 7, HBD 0, PSA 66.35, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O
InChIKey: LXGHDLRBHGKZFC-IUCAKERBSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 344.44, ALogP -1.86, HBA 5, HBD 6, PSA 154.4, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CS
InChIKey: LOCVDVSBGCABEL-KBPBESRZSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.45, ALogP -0.42, HBA 5, HBD 5, PSA 129.97, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CS
InChIKey: XLQFEMHQUPMADO-HOTGVXAUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.49, ALogP 0.06, HBA 5, HBD 6, PSA 145.76, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ODGALRNEGBSCJU-ONGXEEELSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 318.44, ALogP -0.84, HBA 5, HBD 5, PSA 127.31, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JZXFEKUNEFNTEZ-WPRPVWTQSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.46, ALogP -1.71, HBA 5, HBD 7, PSA 163.19, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BMWDGTKIIVYWPW-JSGCOSHPSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 337.45, ALogP 0.27, HBA 4, HBD 4, PSA 101.29, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O
InChIKey: HZTPOAPCICWCII-UWVGGRQHSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 289.4, ALogP -0.32, HBA 4, HBD 4, PSA 101.29, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)O
InChIKey: QPNHZIJNNMFBMD-HOZVGSINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B mediated pNPP hydrolysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.67, ALogP 3.9, HBA 8, HBD 6, PSA 156.91, QED 0.16
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): Clc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: HNDCPEUYYCSOHT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.68, ALogP 2.58, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Brc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: MKMZTQOPEVDRJL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 302.13, ALogP 2.69, HBA 4, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Fc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: BFLHFQJXLDEGFG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.23, ALogP 2.07, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): c1ccc(-c2cc(-c3n[nH]c(-c4ccncc4)n3)ccn2)cc1
InChIKey: NWZOWHIYBPGETB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 299.34, ALogP 3.6, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnn2ccccc12
InChIKey: CPQRFZBWMKEHSA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.71, ALogP 3.24, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccncc1NC1CCCCCC1)C(F)(F)F
InChIKey: PEIXSXDMECGKSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.37, ALogP 3.48, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=S(=O)(CCC(F)(F)F)Nc1ccncc1Nc1ccccc1
InChIKey: QAXARFDIAFRRRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 345.35, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2ccc(NC(C)=O)s2)CC3)cc1
InChIKey: UOAUSRFWBALLMN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.71, ALogP 5.45, HBA 5, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc[nH]2)CC3)cc1
InChIKey: MXDURFRQXNZIEX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2[nH]cnc2C)CC3)cc1
InChIKey: APDFBNVDTYKUDI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.62, ALogP 4.46, HBA 4, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc(C)[nH]2)CC3)cc1
InChIKey: IEWQTFGFLPFFRK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.62, ALogP 4.46, HBA 4, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)c(Br)c(=O)n1-c1ccncc1
InChIKey: SBUPGNUOQBIHSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.22, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccnc1
InChIKey: FLABRECGXSQDDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.21, ALogP 4.16, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccncc1
InChIKey: UTPMGJDMFOXBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.21, ALogP 4.16, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): Cc1cnc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIKey: UWWQNYRFLKCMOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.23, ALogP 3.86, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cnc(CO)cn1
InChIKey: LQOLVCAWVIQPRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.23, ALogP 3.05, HBA 6, HBD 1, PSA 77.24, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: QYSKUOOJFFFYCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.49, ALogP 2.37, HBA 7, HBD 2, PSA 110.44, QED 0.66
Compound (SMILES): Cc1nccn1Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FKASQBZKYSZCLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.52, ALogP 4.28, HBA 7, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): c1cc(-c2ccc3[nH]ccc3c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: DRAMIPAVQGEJMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.44, ALogP 4.21, HBA 5, HBD 2, PSA 66.07, QED 0.56
Compound (SMILES): COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1N
InChIKey: REQSEWPDVZEDAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.45, ALogP 3.31, HBA 7, HBD 2, PSA 85.53, QED 0.66
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: KBFYDAGNYWSKLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 307.69, ALogP 3.08, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABRA5,GABRB3,GABRG2 in recombinant human GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (human GABRA5) new assay type
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CS)C(N)=O
InChIKey: BETBSBSKTMIORB-ONGXEEELSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 327.41, ALogP -1.01, HBA 5, HBD 5, PSA 129.97, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O
InChIKey: HFSJZRBQRATXBR-ONGXEEELSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 303.43, ALogP 0.07, HBA 4, HBD 4, PSA 101.29, QED 0.48
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CS
InChIKey: LBUMASZSDUVWRJ-JTQLQIEISA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 295.36, ALogP -0.75, HBA 4, HBD 4, PSA 101.29, QED 0.5
Compound (SMILES): COC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O
InChIKey: SVSYTLDPFSIEJY-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by colorimetry
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 326.39, ALogP 4.01, HBA 4, HBD 0, PSA 44.76, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1F)c1cnn2ccccc12
InChIKey: JXSHBLZPRMDZAY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.25, ALogP 2.73, HBA 3, HBD 1, PSA 46.4, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1cnn2ccccc12
InChIKey: FCNUFXQPXUVYNX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cnn2ccccc12
InChIKey: COHJHRCDXKZWIK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.26, ALogP 3.61, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: DOBACNIZOIMDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIKey: RCVQHRFUQUDKCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: PLCWSMXIZXVZJL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.54, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.62
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: VBCQLYSVHVOFPI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.55, ALogP 4.55, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCOc1cc(NC2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: AETYXCWWYJOPNZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.54, ALogP 5.54, HBA 6, HBD 2, PSA 55.41, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cncn2C)CC3)cc1
InChIKey: NEHBJWYHHPCAAH-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.62, ALogP 4.16, HBA 5, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2
InChIKey: JSMNLZMOYUANDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.47, ALogP 2.16, HBA 4, HBD 2, PSA 78.09, QED 0.87
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2
InChIKey: KEFIIBVZFPRZIW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.52, ALogP 2.95, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: DRIFJIZBEOCUBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.5, ALogP 2.68, HBA 5, HBD 2, PSA 101.88, QED 0.68
Compound (SMILES): Cc1ncc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1
InChIKey: CHZDZXOVCILOLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.23, ALogP 3.86, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1CN
InChIKey: XIAJFWOACHIGML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.3, ALogP 4.28, HBA 4, HBD 1, PSA 57.25, QED 0.61
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN)c1
InChIKey: AHCOXERXKVTVOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.3, ALogP 4.28, HBA 4, HBD 1, PSA 57.25, QED 0.61
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1
InChIKey: NWWGASAIFNYQIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.3, ALogP 4.28, HBA 4, HBD 1, PSA 57.25, QED 0.61
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN(C)C)c1
InChIKey: YKKDTWCJTMOIQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.35, ALogP 4.89, HBA 4, HBD 0, PSA 34.47, QED 0.49
Compound (SMILES): COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O
InChIKey: TVTOSNJQUDDNPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.43, ALogP 3.44, HBA 7, HBD 2, PSA 79.74, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)cc1
InChIKey: JMNXFCIFXVHPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.54, ALogP 3.85, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1
InChIKey: YATMAUBCVFJJHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.57, ALogP 4.24, HBA 6, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: HKMQCDWYQWFDPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.54, ALogP 3.09, HBA 7, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: XITRVGKUVZAAKK-DCWCUINXSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1127.41
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: HTZSGRKELWPYHA-BRNUHCTCSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1231.52
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](C)O1
InChIKey: ARGVYIZWNUOCMR-RCNBRWLUSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1211.49
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](C)O1
InChIKey: FSRAYEPFCGIWHD-LRSZOYCWSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1169.45
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](OC(C)=O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: OKSHTWZOWGVSGP-CCLPZIEXSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1169.45
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: VVNYLPFVNQZFKJ-XKFNPASWSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1169.45
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](OC(C)=O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: FBDYSLYBEQJIJR-GVGKDKRTSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1169.45
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@H](OC)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: GVTBNQNUIVIAOJ-YKTUUQIKSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1141.44
Compound (SMILES): COC[C@@H](CC1O[C@@](O)([C@@H]2OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C[C@@H]2O)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIKey: BGIXVQPJBLGABA-DFTYRMFRSA-N
Target: ATP synthase subunit beta, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00830
Assay: Inhibition of yeast mitochondrial F0F1-ATPase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1129.38
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CS
InChIKey: RESYYXMVOQIMAM-QWRGUYRKSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 325.39, ALogP -1.39, HBA 5, HBD 5, PSA 121.52, QED 0.38
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cnn2ccccc12
InChIKey: SJTYXICMAFQVBM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.27, ALogP 2.46, HBA 4, HBD 1, PSA 70.19, QED 0.77
Compound (SMILES): O=C(Nc1cnn2ccccc12)c1ccccc1Cl
InChIKey: GJIQPZBOGUYGFI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.71, ALogP 3.24, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Clc1ccccc1NCc1cnn2ccccc12
InChIKey: IINGEIZSBIZSLB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.72, ALogP 3.6, HBA 3, HBD 1, PSA 29.33, QED 0.78
Compound (SMILES): Cc1cccn2ncc(C(=O)Nc3ccccc3Cl)c12
InChIKey: KQPPEGZXTCVFKC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.73, ALogP 3.55, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1cc(NC2CCC(NCc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: IEFUXYCUDWQTPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.57, ALogP 5.22, HBA 6, HBD 2, PSA 55.41, QED 0.53
Compound (SMILES): CCOc1cc(N2CCN(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: SYBKDFAGCDIJKV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CCOc1cc(NCc2cccc(Nc3nc4ccccc4s3)c2)ccc1OC
InChIKey: CUVVFQXOZYCYQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.52, ALogP 6.06, HBA 6, HBD 2, PSA 55.41, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIKey: KHIPONGBEAENSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.99, ALogP 5.43, HBA 6, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4s3)CC2)ccc1OC
InChIKey: SUTRIXISORYJFX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.53, ALogP 4.18, HBA 7, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): N#C/N=C(/NCCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: CGWIQIDEPCKACR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.38, ALogP 1.6, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): N#C/N=C(/NCCCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: VCFBARYQQKOTIN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 1.99, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): N#C/N=C(/NCCCC1CCCCC1)NCCc1c[nH]cn1
InChIKey: ZKCADQAZIJSWPX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 302.43, ALogP 2.33, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(Cl)cc1
InChIKey: FZJXQKUIUQXCDR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.93, ALogP 3.46, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl
InChIKey: CZZLANJHXIERAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.96, ALogP 3.77, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59