lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VMATVFNOMSFWNE-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 473.53, ALogP 2.91, HBA 7, HBD 2, PSA 99.01, QED 0.38
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)COc3ccccc32)CC1
InChIKey: NNRBEHWLAFGHPH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.57, ALogP 3.55, HBA 6, HBD 1, PSA 79.31, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: AJVUWOJCUJMYCS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 472.54, ALogP 3.9, HBA 7, HBD 1, PSA 84.91, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: VFJLUSQFBJYEIR-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 470.57, ALogP 3.71, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: RYNOMDCROVJNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: LRUQDGQDQUKJEI-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.56, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: DFHYYUOTBAUYHX-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: MFAWWJPOJNZHOM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: XSYRPGQSNLOMKV-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2)CC1
InChIKey: WNTURYBMEBLEJN-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.46, ALogP 2.55, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: NCDRTMQMVMDRCU-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: BOXIFJWEKQNIOS-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2C(F)(F)F)CC1
InChIKey: UMNHBQRHGQYCEP-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: RVYZKEKQLMFLLY-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 360.35, ALogP 1.03, HBA 8, HBD 2, PSA 124.61, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1
InChIKey: MFDHEHSRVZGAHP-JKSUJKDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.35, ALogP 1.03, HBA 8, HBD 2, PSA 124.61, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: HBJCZLYQYZGGRO-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 380.78, ALogP 3.02, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1
InChIKey: CQTYPCIWXALTQA-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 394.81, ALogP 3.33, HBA 5, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: XHHSQAOCTYSLLM-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIKey: PQQJUWOCHPXYOJ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.42, ALogP 2.42, HBA 8, HBD 3, PSA 115.16, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1
InChIKey: TVOIDAAFBJKFDX-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.43, ALogP 3.02, HBA 7, HBD 3, PSA 102.27, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: VROISVCBZLCKGS-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.47, ALogP 3.38, HBA 8, HBD 3, PSA 110.75, QED 0.57
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: UZRNIRHADJQRMD-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.43, ALogP 2.33, HBA 8, HBD 3, PSA 115.16, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: GDRSWWRIQYSYTL-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.44, ALogP 2.94, HBA 7, HBD 3, PSA 102.27, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: ZCYFWERHBUTRFE-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.48, ALogP 3.3, HBA 8, HBD 3, PSA 110.75, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)F)n1
InChIKey: JNVJEPGPCYEEHD-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.4, ALogP 2.58, HBA 8, HBD 3, PSA 115.16, QED 0.53
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-DYXWJJEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-ZVDOUQERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-ZJOUEHCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SFHLNBCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIKey: KFUPFXKVTHKTDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.38, ALogP 4.72, HBA 4, HBD 2, PSA 95.32, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)cc3)c12
InChIKey: KEQJVXCNVVFRCN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: QBKQOZLUYDVLES-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)c12
InChIKey: ZAXFYYCHCGZIPG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: XYLIZJMVSVAJKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 3.64, HBA 4, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIKey: AOHAYPVSFSBLRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)cc1
InChIKey: PDYCRXHYUADPPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1
InChIKey: QDDMZQCENBRXHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1
InChIKey: QQMLABYRAYYJBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(F)c1
InChIKey: MNJUVXPWCIDYRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1
InChIKey: YLCVEKOPISEJPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(F)c1
InChIKey: ACBDSZDCBYPWDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ZLEPKOXIBITAFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: VXOPQVWLUHAERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.4, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HSWJYPLUOQXFKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: PSIQSWXUYHNQBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1
InChIKey: KWWIRYRJWPPZAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(C(F)(F)F)c1
InChIKey: CVOJZCARFHUPQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.37, ALogP 4.97, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(C(F)(F)F)c1
InChIKey: UPVLWBQZHWZOGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 448.78, ALogP 5.31, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(C(F)(F)F)c1
InChIKey: PILNLJIAIVQBCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.33, ALogP 4.8, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ODJSYSJYVGPFGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: XQBJOQYHGLHGRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.4, ALogP 3.96, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HTTIWQRQTJDTMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.81, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: CCXWRFYLVHVVKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.36, ALogP 3.79, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: CHUOFZCJVIALHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: GLKLCGNIPXPPEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.36, ALogP 3.34, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: QFTWJIXNCYSAOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: KLOKNVATJCZZAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.32, ALogP 3.18, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: SDLBBDLMTIDCII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: KENJGVRNUUTITJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.35, ALogP 2.74, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: CUJXXKFLURFGGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: OWRVGJUBYVVVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.31, ALogP 2.57, HBA 6, HBD 1, PSA 105.4, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12
InChIKey: TYRNWWPPNWABJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.4, ALogP 4.79, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c2ccccc12
InChIKey: WEXKYZXMDCSALY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.43, ALogP 5.1, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c2ccccc12
InChIKey: HUMXLHHYMMLIPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 430.85, ALogP 5.45, HBA 4, HBD 1, PSA 79.62, QED 0.44
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c2ccccc12
InChIKey: OIRYAYABMIPBSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.39, ALogP 4.93, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1F
InChIKey: KRAVUTURLMCULG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: XKLJNZAOGDOIAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: IQNDVWAKBUZBNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
InChIKey: UIVLQAWXTZCEKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: JBQBAJBKVPMONK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: RBWKNYANHZHWSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ncc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: HKENFXOVRHUQKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1
InChIKey: ILCMELDGZVUPMY-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.4, ALogP 2.58, HBA 8, HBD 3, PSA 115.16, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1
InChIKey: HQLZZWZMHNTSQF-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: OJJDIBJZWJJAKR-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIKey: MTSRFBKYFNUKLC-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.4, ALogP 2.5, HBA 7, HBD 3, PSA 88.28, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1
InChIKey: SXSGWFWLRWMBQS-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.44, ALogP 2.86, HBA 8, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: YNYXDDGCGKZVTQ-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIKey: NIGLVPZXRAQFFR-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1
InChIKey: VOYTZTMJWMCIEM-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.41, ALogP 2.42, HBA 7, HBD 3, PSA 88.28, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: GWHVRKQTJJTMGP-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.45, ALogP 2.78, HBA 8, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(C(F)F)n1
InChIKey: SLNUGKKPUDREHR-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.43, ALogP 2.21, HBA 8, HBD 3, PSA 101.17, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIKey: MOEMZQSKNWPMLD-LLVKDONJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.43, ALogP 2.21, HBA 8, HBD 3, PSA 101.17, QED 0.6
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIKey: USPNMMQFVJAHQF-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 388.86, ALogP 2.05, HBA 8, HBD 3, PSA 115.16, QED 0.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIKey: MFKWWRHKHQQSTQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.86, ALogP 2.05, HBA 8, HBD 3, PSA 115.16, QED 0.63
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1
InChIKey: WBCCIAXNAVMOGS-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.88, ALogP 2.66, HBA 7, HBD 3, PSA 102.27, QED 0.64
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-IRFCIJBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Br)CC4)cc3)c12
InChIKey: WKBRCCPYCFUNGN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.39, ALogP 4.17, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)c12
InChIKey: ZCYQLRDWLRATNH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 94570 nM (pChEMBL 4.019999980926514)
Descriptors: MW 493.49, ALogP 4.43, HBA 4, HBD 2, PSA 95.32, QED 0.44
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DLMIIYCRVDADKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 83520 nM (pChEMBL 4.079999923706055)
Descriptors: MW 461.47, ALogP 3.69, HBA 4, HBD 2, PSA 95.32, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1
InChIKey: KCUAKLOMKSBNGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
InChIKey: NVMRBEYXROKPDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c12
InChIKey: ZINZLVSCZRWBEX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 65630 nM (pChEMBL 4.179999828338623)
Descriptors: MW 459.94, ALogP 4.06, HBA 4, HBD 2, PSA 95.32, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: WIHSVHRTKIJYHV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.52, ALogP 3.42, HBA 5, HBD 2, PSA 104.55, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1
InChIKey: OBKUJVHSKFHNGQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)c12
InChIKey: ZTVNFUOGJMGURB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 75290 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.43, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.35
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIKey: OKHCJZLKVVFPLZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: CJZDHNAPSGIJPC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 28790 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: VXPRMSHSUFWMNM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 = 56270 nM (pChEMBL 4.25)
Descriptors: MW 467.45, ALogP 3.99, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)NCCNC(=O)c1ccc(-c2cccc3[nH]nc(N)c23)cc1
InChIKey: BNQMUNINUMWZQI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: XZYNVPHYHRRQKH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) by ADP-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 2.98, HBA 5, HBD 4, PSA 122.13, QED 0.34
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: YTCGRVBJVOVVMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 729.9, ALogP 4.38, HBA 9, HBD 0, PSA 147.67, QED 0.15
Compound (SMILES): CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: PVGOQRJICUIPTG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human primary hepatocytes using kynurenine as substrate measured after overnight incubation by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1cccnn1
InChIKey: NEIWTLNQTVXJFF-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 363.76, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.72
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIKey: VDJQMUXJMMLKIN-WDEREUQCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.92, ALogP 3.01, HBA 8, HBD 3, PSA 110.75, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1
InChIKey: HUHRNIHSHWKZQT-QWHCGFSZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.43, ALogP 1.27, HBA 9, HBD 3, PSA 138.95, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1
InChIKey: MOYYGXHNCQHYEI-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.44, ALogP 1.87, HBA 8, HBD 3, PSA 126.06, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1
InChIKey: ZZVNMBNPUAGWHI-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.48, ALogP 2.23, HBA 9, HBD 3, PSA 134.54, QED 0.62
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1
InChIKey: QGTBKSTUWGAYSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.37, ALogP 3.42, HBA 7, HBD 3, PSA 120.44, QED 0.59
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: SJXZJHJITFKNHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 685.85, ALogP 4.13, HBA 8, HBD 0, PSA 138.44, QED 0.18
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: UZZUVIVTTDXMEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 715.87, ALogP 4.75, HBA 9, HBD 1, PSA 156.46, QED 0.16
Compound (SMILES): COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(OC)c(C(C)=O)c(O[C@H]3OC[C@@](O)(CO)[C@@H]3O)cc2c1
InChIKey: PGDDDJBSORSPAG-NCAJNNROSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Reversible-uncompetitive inhibition of sEH (unknown origin) by Lineweaver-Burk plot
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556.52, ALogP -1.94, HBA 14, HBD 7, PSA 214.06, QED 0.17
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RRDBKKJRGDARIV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: GHMASSBRZQUWTC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: AAXTYXQSGJCLLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 424.44, ALogP 4.11, HBA 7, HBD 2, PSA 107.58, QED 0.44