lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)O)c(OC)c2)c1
InChIKey: YXHYQZHYZKZKRS-DHDCSXOGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 396.4, ALogP 3.1, HBA 6, HBD 2, PSA 117.88, QED 0.49
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)N1CCOCC1
InChIKey: AWGSQTPAQJZTOT-ATVHPVEESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 418.45, ALogP 2.87, HBA 6, HBD 1, PSA 100.47, QED 0.62
Compound (SMILES): Nc1ccc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: AYAUKEHRHLIRRY-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-substrate-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 467.48, ALogP 5.16, HBA 6, HBD 2, PSA 89.59, QED 0.28
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CNc3cc(F)ccc3C)C2=O)cc1OC
InChIKey: XOVSKZMGQOOLCH-GIJQJNRQSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Mixed-type inhibition of human kallikrein7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate assessed as enzyme-inhibitor complex after 15 to 60 mins by Lineweaver-Burk/Eadie-Hofstee plot analysis
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 402.45, ALogP 4.26, HBA 6, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)OCO4)c2)c1
InChIKey: KPWPDYBKZUEMKE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.5, ALogP 5.09, HBA 5, HBD 1, PSA 73.34, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)c1
InChIKey: IKSLXFDASXZMQP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.53, ALogP 5.43, HBA 5, HBD 0, PSA 64.55, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc4c(c3)CCN4C)c2)c1
InChIKey: XEEPPHMHVMVKLE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.57, ALogP 5.35, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)N(C)Cc3ccc4nccnc4c3)c2)c1
InChIKey: ULPQQGAHEZWSET-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.55, ALogP 5.64, HBA 5, HBD 0, PSA 71.87, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1
InChIKey: MGOSVDSICIKUHG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 423.52, ALogP 5.37, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1
InChIKey: RMNQJSGVCQSPSE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.56, ALogP 5.42, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)c1
InChIKey: DTNUVBAESWSCAN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.52, ALogP 5.37, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(F)c(C)c3)c2)c1
InChIKey: WEJMYAGDVLOVAM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.51, ALogP 5.8, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)c2)c1
InChIKey: IMQJZFRIBVACFJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 479.48, ALogP 6.52, HBA 3, HBD 1, PSA 54.88, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC
InChIKey: YQNOMGKXEKEYIB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.54, ALogP 5.37, HBA 5, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: NQFLNDBVLNDBCI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.51, ALogP 5.21, HBA 5, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: KEBWWKOJTZNCBZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.47, ALogP 5.04, HBA 5, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc2-c2cccnc2)cc1OC
InChIKey: SBMCXKIXTOWWLO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 561.48, ALogP 6.8, HBA 5, HBD 1, PSA 73.34, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: HCBUJXNAUZXQJZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 459.93, ALogP 5.41, HBA 5, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: PAVJJDHZLVSRMX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.92, ALogP 5.55, HBA 5, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CN1[C@@H]([C@H]2CSC(c3ccccc3O)=N2)SC[C@H]1C(=O)O
InChIKey: NYBZAGXTZXPYND-GBIKHYSHSA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 324.43, ALogP 1.71, HBA 6, HBD 2, PSA 73.13, QED 0.88
Compound (SMILES): CN1[C@@H](c2csc(-c3ccccc3O)n2)SC[C@H]1C(=O)O
InChIKey: WZDSSYSAWFBHKJ-GXFFZTMASA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 322.41, ALogP 2.65, HBA 6, HBD 2, PSA 73.66, QED 0.9
Compound (SMILES): CN1C(c2csc(-c3ccc(O)cc3O)n2)SC[C@H]1C(=O)O
InChIKey: VNFKVBSUMZICBM-NKUHCKNESA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 338.41, ALogP 2.35, HBA 7, HBD 3, PSA 93.89, QED 0.79
Compound (SMILES): CN1C(c2csc(-c3ccc(N)cc3O)n2)SC[C@H]1C(=O)O
InChIKey: LRBYKLSFZOYSFO-NKUHCKNESA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 337.43, ALogP 2.23, HBA 7, HBD 3, PSA 99.68, QED 0.74
Compound (SMILES): COc1ccc(N)cc1-c1nc(C2SC[C@@H](C(=O)O)N2C)cs1
InChIKey: QOCIWPBFEQSIIQ-ZSOXZCCMSA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.45, ALogP 2.53, HBA 7, HBD 2, PSA 88.68, QED 0.82
Compound (SMILES): COc1ccc(F)cc1-c1nc(C2SC[C@@H](C(=O)O)N2C)cs1
InChIKey: RRPYRDYWZWYKBF-ZSOXZCCMSA-N
Target: Fe(3+)-pyochelin receptor (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P42512
Assay: Displacement of Pch-55Fe(III) from Pseudomonas aeruginosa PAD07 FptA after 1 hr in presence of CCCP
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 354.43, ALogP 3.09, HBA 6, HBD 1, PSA 62.66, QED 0.91
Compound (SMILES): C[C@H](c1ccccc1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: FSDQUSHNPJAZQP-CZMPONAYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.62, ALogP 5.72, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: GZNXOZBMUGJEGL-DVAGCTCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.64, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(C)C(=O)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: WRBNREYWMONIFZ-AGJZNMEFSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.58, ALogP 5.61, HBA 3, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1CCOCC1
InChIKey: KADHZTQMULOACF-HAZJNFAISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 543.61, ALogP 5.38, HBA 4, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)[C@@H]1CCCN1C
InChIKey: NJLGJIVVVAPJOY-VMWKKPLTSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.63, ALogP 5.05, HBA 4, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N(C/C=C/c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)[C@H](C)c2cc(F)cc(F)c2)n(C)n1
InChIKey: VSXKCMDTFNFBTN-NNVRKPJOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 553.61, ALogP 5.31, HBA 5, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: JEFZERUDBVOEHW-CLBBCHRVSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 516.59, ALogP 5.39, HBA 4, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): C[C@H](c1ccccc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: MNNURILBCATYRI-LEAPKJMJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 480.61, ALogP 5.11, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: OJPMDWJBEALLDT-UBRXKQIHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 492.62, ALogP 5.04, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)Cc1cc(F)cc(F)c1
InChIKey: BMINCMUOYCLAEZ-MRDBIULHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 502.57, ALogP 4.83, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C1CCCCCC1
InChIKey: FMRWVSPLSDNMNK-MOGHOSLNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.63, ALogP 5.08, HBA 4, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): Cc1ccc([C@@H](C)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C(C)(C)C)cc1F
InChIKey: CUZDSMAQNGFFFO-QFSLHFMNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 512.63, ALogP 5.56, HBA 4, HBD 1, PSA 75.19, QED 0.49
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: DYUUVBPOUOMLAV-HSCULCADSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 515.06, ALogP 5.77, HBA 4, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIKey: IENHCDUZUNPICI-RXPOHSHGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 568.55, ALogP 5.69, HBA 4, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1ccsc1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: GAPKJXGSZQANSF-JGZWXOSLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 556.64, ALogP 6.03, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)c1nccn1C
InChIKey: VFDRHALOJDLYPX-OWYNKSQRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 540.57, ALogP 4.39, HBA 6, HBD 1, PSA 93.01, QED 0.39
Compound (SMILES): Cc1noc(C)c1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: QEHHKXFWVQCUTL-MPLHWRLUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.59, ALogP 5.27, HBA 6, HBD 1, PSA 101.22, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: BEUICGVSHZDHTP-WXGMZPBLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.62, ALogP 4.98, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: RKADCONIJFEQAL-ROTAYESASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 477.61, ALogP 5.06, HBA 3, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: XJYAUYAJBKPGJN-NEEKEDPPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 490.61, ALogP 4.38, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N(CC#Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BPUHNEMQLUNYIN-KEEVHDRGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 478.6, ALogP 4.45, HBA 4, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)N(CCCc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: UXDXGHBXIOBTBN-WXGMZPBLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 493.65, ALogP 5.57, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)N(CCCc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: CDWIFANGBNPXSD-ROTAYESASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.64, ALogP 5.64, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: BURSVINJULGQMN-JJCDCTGGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 518.61, ALogP 5.31, HBA 4, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: UQAIKQPLSLVDNM-NEEKEDPPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 494.64, ALogP 4.96, HBA 4, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N(CCCc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: YYUSPECBRKLNEH-KEEVHDRGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 482.63, ALogP 5.03, HBA 4, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: RZFPBHZKAKASKU-WWWCUWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 515.6, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1
InChIKey: DUKMTYTZDQEOLB-NRFANRHFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.01, ALogP 4.18, HBA 5, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: PEKMYBIYUNFRSY-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.97, ALogP 3.31, HBA 6, HBD 3, PSA 92.29, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: SBOAUFSJWHZZRA-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.95, ALogP 3.01, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: QJAYKDGGKXBVAZ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.43, ALogP 4.19, HBA 6, HBD 4, PSA 103.29, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: XSDAUYLGCBWDAK-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.01, ALogP 3.84, HBA 6, HBD 3, PSA 92.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)NC1CC1
InChIKey: RCAUBOLZGZHZHU-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 487.98, ALogP 3.54, HBA 6, HBD 4, PSA 103.29, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIKey: FEODIUOQCJLGCM-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.56, ALogP 3.33, HBA 6, HBD 3, PSA 92.29, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)NC1CC1
InChIKey: PYPUGVATTLSFNC-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.53, ALogP 3.02, HBA 6, HBD 4, PSA 103.29, QED 0.46
Compound (SMILES): NC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: XCBCSNKDPXVPNA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 447.92, ALogP 2.75, HBA 6, HBD 4, PSA 117.28, QED 0.51
Compound (SMILES): NC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: OOZRFFVYRKXFKQ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.92, ALogP 3.04, HBA 5, HBD 3, PSA 97.05, QED 0.65
Compound (SMILES): NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: AIBNCLLVENCCGP-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.91, ALogP 3.18, HBA 5, HBD 3, PSA 97.05, QED 0.63
Compound (SMILES): O=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIKey: LUXDNYIVTMMDTA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.92, ALogP 2.88, HBA 6, HBD 2, PSA 80.26, QED 0.74
Compound (SMILES): O=C1CCc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIKey: SYOVYMUIPNLGAP-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.94, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.74
Compound (SMILES): O=c1ccc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
InChIKey: FUANJWPWEJESIA-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.93, ALogP 3.39, HBA 5, HBD 2, PSA 74.79, QED 0.64
Compound (SMILES): O=c1[nH]c(=O)c2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1
InChIKey: QJGYBDAZSZAQSY-INIZCTEOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 457.91, ALogP 2.08, HBA 6, HBD 3, PSA 107.65, QED 0.54
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2o1
InChIKey: VTAMDRCWAHGLNN-IBGZPJMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.93, ALogP 4.6, HBA 5, HBD 1, PSA 55.07, QED 0.64
Compound (SMILES): Nc1nc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2s1
InChIKey: WZHDJJWUENEWGM-INIZCTEOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.97, ALogP 3.74, HBA 7, HBD 2, PSA 80.84, QED 0.62
Compound (SMILES): Cc1nc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2s1
InChIKey: CVGAXTRRJOEDEZ-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.98, ALogP 4.47, HBA 6, HBD 1, PSA 54.82, QED 0.63
Compound (SMILES): N[C@H](COc1cccc2c1NC(=O)CO2)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: DUIPHYMVNRMZCO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.48, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.76
Compound (SMILES): N[C@H](COc1cccc2ccc(=O)[nH]c12)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: NPRRMRYPBGEKBY-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.49, ALogP 2.84, HBA 5, HBD 2, PSA 80.58, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(OC)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: BQBIDAKKFBOFBK-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Displacement of [125I]MIP-1alpha from rat CCR1
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 459.52, ALogP 2.8, HBA 6, HBD 3, PSA 92.29, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: MIRODSZXBGGDNK-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 445.49, ALogP 2.49, HBA 6, HBD 4, PSA 103.29, QED 0.51
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: HKNAFPFXVBINRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.47, ALogP 4.86, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cn[nH]c4)ccn3)cc2)n1
InChIKey: YFPHGGTUESKWNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.4, ALogP 3.76, HBA 8, HBD 2, PSA 110.34, QED 0.47
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cc[nH]n4)ccn3)cc2)n1
InChIKey: IMELNYJZDCCKFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 384.4, ALogP 3.76, HBA 8, HBD 2, PSA 110.34, QED 0.47
Compound (SMILES): Fc1ccc(-c2conc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: RHSCMZYLDDYLKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.46, ALogP 5.12, HBA 6, HBD 1, PSA 63.42, QED 0.49
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2-c2ccccc2)cc1
InChIKey: JPHFWHGEUJYIJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.55, ALogP 6.79, HBA 6, HBD 1, PSA 63.42, QED 0.28
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2C2CC2)cc1
InChIKey: FRQAHATZTUYBKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.52, ALogP 6, HBA 6, HBD 1, PSA 63.42, QED 0.38
Compound (SMILES): Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: OLSHHRXKZFBOEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.48, ALogP 5.43, HBA 6, HBD 1, PSA 63.42, QED 0.46
Compound (SMILES): N#Cc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: QETNKKQHGNSASN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.47, ALogP 4.99, HBA 7, HBD 1, PSA 87.21, QED 0.47
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2N2CCOCC2)cc1
InChIKey: OQNXCPKEFDUABP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.56, ALogP 4.96, HBA 8, HBD 1, PSA 75.89, QED 0.4
Compound (SMILES): CN(C)c1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: SAHIOUDYBIEVOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.53, ALogP 5.19, HBA 7, HBD 1, PSA 66.66, QED 0.43
Compound (SMILES): CNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: SUSNDQCWEIEVDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.5, ALogP 5.16, HBA 7, HBD 2, PSA 75.45, QED 0.42
Compound (SMILES): Fc1ccc(-c2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)noc2NCc2ccccc2)cc1
InChIKey: KWDPUYBWFHVCIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 521.6, ALogP 6.74, HBA 7, HBD 2, PSA 75.45, QED 0.23
Compound (SMILES): CN(C)CCNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: VKVNPOVQPAJWLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 502.59, ALogP 5.1, HBA 8, HBD 2, PSA 78.69, QED 0.33
Compound (SMILES): Oc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1
InChIKey: GZPFDAFEABEMRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.46, ALogP 4.83, HBA 7, HBD 2, PSA 83.65, QED 0.47
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4C)ccn3)cc2)n1
InChIKey: UTGPUHPCLJSYPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.37, ALogP 3.68, HBA 7, HBD 1, PSA 81.66, QED 0.61
Compound (SMILES): Cn1cc(-c2conc2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)cn1
InChIKey: HTBUQOXMBFBWIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.46, ALogP 3.72, HBA 8, HBD 1, PSA 81.24, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: APODVSVTRILENH-XCNSUXLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.74, ALogP 7.32, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): c1cc(-c2nocc2C2CC2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: SCZZQTKTFQIQPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 362.43, ALogP 4.19, HBA 6, HBD 1, PSA 63.42, QED 0.73
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cnn(C)c4)ccn3)cc2)n1
InChIKey: YURRRJQEDGWUNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (39 to 402 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.43, ALogP 3.77, HBA 9, HBD 1, PSA 99.48, QED 0.48
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cn[nH]c4C)ccn3)cc2)n1
InChIKey: SNAKELXBWICEIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.43, ALogP 4.07, HBA 8, HBD 2, PSA 110.34, QED 0.46
Compound (SMILES): Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4c(C)n[nH]c4C)ccn3)cc2)n1
InChIKey: RLTYMZOLUUHEKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.46, ALogP 4.38, HBA 8, HBD 2, PSA 110.34, QED 0.44
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
InChIKey: XTMTYXNBYYKMPE-MNBJERMJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by spectrophotometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 644.13, ALogP 8.44, HBA 7, HBD 1, PSA 97.27, QED 0.13
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
InChIKey: KUHYCYZPVRQIEP-PKAZHMFMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by spectrophotometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.6, ALogP 7.08, HBA 6, HBD 2, PSA 93.7, QED 0.16
Compound (SMILES): O=C1/C(=C\c2cn(CCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: OZUDNSLTDXTQNF-COEJQBHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by spectrophotometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 699.59, ALogP 10.12, HBA 6, HBD 1, PSA 84.91, QED 0.13
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
InChIKey: HZNLKIFIXCRSFS-LQNQUEJISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 630.1, ALogP 8.05, HBA 7, HBD 1, PSA 97.27, QED 0.14
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-DMISBUROSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XNCMTBXGJAVONM-UCYYYPAZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.36, ALogP -0.76, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XNCMTBXGJAVONM-XIXKKTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 344.36, ALogP -0.76, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SSQDSAFOXKKNBY-BGXOLSLGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 314.33, ALogP -0.13, HBA 7, HBD 5, PSA 119.61, QED 0.51
Compound (SMILES): C[C@H](CCc1ccc(O)cc1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SSQDSAFOXKKNBY-WMNSZERYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 314.33, ALogP -0.13, HBA 7, HBD 5, PSA 119.61, QED 0.51
Compound (SMILES): C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: ZRDADUROYMLJRH-AISUOSFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as dopachrome formation after 5 mins by spectrophotometry
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 506.5, ALogP -2.94, HBA 13, HBD 9, PSA 218.99, QED 0.16
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccccn3)cc(N3CCc4ccccc4C3)n2)n1
InChIKey: CRIUNMCLXYXUBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.49, ALogP 3.98, HBA 7, HBD 1, PSA 71.76, QED 0.56