lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: UBKGFMZTCLCOLM-AVUNRILVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1740.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: SNEMRJZDOOLWPZ-LNIOHWKMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1856.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QBPUPEUBMHTUDK-QGCUPYRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1920.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BINHUIMAVHQSOM-QPGYUNECSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1495.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JGBGNKDRAKSUHZ-QGCUPYRHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LKIXKBAXFLOUEW-NVTOBUBFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XPWIQGFRIVVHRC-PRBNVRAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1989.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BEGFBZSFSWOZDK-UVBMYVOISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1961.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JMNUTDPHHUFMOG-YCWAFEIYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1947.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QSMNQYOEIKDHHC-OEJFCFSPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2024.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BGQGGVJRXUWNNU-UVBMYVOISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human serum albumin
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2092.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: YZDMWFGIVFREQG-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293 cells after 60 min by Liquid scintillation analysis
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.27, ALogP -1.29, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCl)[C@@H](O)[C@H]1O
InChIKey: IYUQGUBOYOOQQC-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 342.74, ALogP -1.62, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of MAPK p38beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of MAPK p38beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of MAPK p38beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: CGYRWWMWNACLSU-AEISUSGSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.34, ALogP -1.3, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: ISNMLOJARGEFLK-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells stably transfected with human adenosine A3 receptor cDNA
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 348.36, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: WUCYRTXFXRZKSV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.55, ALogP 4.49, HBA 8, HBD 2, PSA 114.81, QED 0.43
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIKey: UEHYTJCPYRCAPM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.76, ALogP 3.31, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 by fluorescence polarization assay in presence of 1 mM 2-mercaptoethanol
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLHXAPRRXSENQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.4, ALogP 1.14, HBA 9, HBD 3, PSA 127.2, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: WOZSWFRDVYBRCX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.43, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.54
Compound (SMILES): CCCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: AOPPYLPJMVDJIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.48, ALogP 2.27, HBA 9, HBD 2, PSA 118.41, QED 0.51
Compound (SMILES): C=CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: SHEGXBQWTASRIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.47, ALogP 2.04, HBA 9, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): C#CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OLHZYTQXINHKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 419.45, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.48
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WALOLHHHMAIRRS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.57, ALogP 3.44, HBA 9, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OLGKBROKZWGHDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.53, ALogP 3.06, HBA 9, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AJJJMOCUIZAGGG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.52, ALogP 3.2, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CYGGZUHZUBBEKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.97, ALogP 3.71, HBA 9, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: NQINUBQIGLPLLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.55, ALogP 3.37, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: CGICUGKVZVFASU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 501.55, ALogP 3.07, HBA 10, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLJHLZNFHMEDTP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.54, ALogP 2.93, HBA 10, HBD 2, PSA 142.2, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: FDCSDVKQACDISW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.52, ALogP 2.97, HBA 11, HBD 2, PSA 161.55, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: KSQCZXMYYQTPPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: XPTHBBKLXZTNTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 1 hr by quenched fluorescent resonance energy transfer assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.48, ALogP 2.45, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
InChIKey: ZZFJAPGUVYMXSJ-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.57, ALogP 2.92, HBA 6, HBD 1, PSA 89.33, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nccs3)CC2)CC1
InChIKey: OCPZAFIMVGSBSN-HUUCEWRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.51, ALogP 1.77, HBA 6, HBD 1, PSA 89.33, QED 0.85
Compound (SMILES): Cc1nc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)sc1C
InChIKey: NQRGNZATXBCCQO-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.56, ALogP 2.39, HBA 6, HBD 1, PSA 89.33, QED 0.82
Compound (SMILES): CCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: LABRGLYROLKYDZ-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.56, ALogP 2.33, HBA 6, HBD 1, PSA 89.33, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C4CC4)cs3)CC2)CC1
InChIKey: DHJLVNDEWZLWNB-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.57, ALogP 2.65, HBA 6, HBD 1, PSA 89.33, QED 0.78
Compound (SMILES): CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
InChIKey: JRNCUKITPWCDPD-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.62, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1
InChIKey: QVMBVVATXDOAND-ZIAGYGMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.51, ALogP 2.79, HBA 6, HBD 1, PSA 89.33, QED 0.75
Compound (SMILES): Cc1sc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)nc1C(F)(F)F
InChIKey: LQZGVZTWZJQLPS-HUUCEWRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.53, ALogP 3.1, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)c(Cl)s3)CC2)CC1
InChIKey: DFOVIXAHZKMWSO-CHWSQXEVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.95, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1
InChIKey: NEWCBLDMKSRBBC-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.61, ALogP 3.44, HBA 6, HBD 1, PSA 89.33, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1
InChIKey: MSHULPIKNRKAQH-QZTJIDSGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.66, ALogP 2.33, HBA 8, HBD 1, PSA 123.47, QED 0.65
Compound (SMILES): CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1
InChIKey: GVFZKOCFOOBUQV-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.6, ALogP 2.57, HBA 7, HBD 1, PSA 113.12, QED 0.73
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1
InChIKey: WIKIUJMLESFHCO-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1
InChIKey: PKKSDDOTWDEHSA-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1
InChIKey: VSLVCMQLWKKHKL-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): CCOC(=O)CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: HOZPVJIARMMPMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.49, ALogP 1.42, HBA 11, HBD 2, PSA 144.71, QED 0.4
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: MBUOUBRNUVNUIN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 452.48, ALogP 1.59, HBA 9, HBD 3, PSA 147.51, QED 0.43
Compound (SMILES): CC(C)NC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OIAUAPYXGOLUAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.51, ALogP 1.97, HBA 9, HBD 3, PSA 147.51, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWWLJTKHEJHDDV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.54, ALogP 2.51, HBA 9, HBD 3, PSA 147.51, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: TVCAGFFHIXOSGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.57, ALogP 2.9, HBA 9, HBD 3, PSA 147.51, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NC4CCCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: ROHJYJZXFAWJMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.6, ALogP 3.29, HBA 9, HBD 3, PSA 147.51, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: SLCQMPLIXDFFPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.55, ALogP 2.77, HBA 9, HBD 3, PSA 147.51, QED 0.33
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: JONIAMPRFRZSLQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.58, ALogP 2.81, HBA 9, HBD 3, PSA 147.51, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCCCc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OGOXUHKBRMQKAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 542.6, ALogP 3.2, HBA 9, HBD 3, PSA 147.51, QED 0.27
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLCUVXNMVMSRNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.54, ALogP 2.91, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: VZKWWDWVHHXLRU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549, ALogP 3.42, HBA 9, HBD 3, PSA 147.51, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: VTSQQYVKRAXQOP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.58, ALogP 3.08, HBA 9, HBD 3, PSA 147.51, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: KLHSAPDOXFVSLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.58, ALogP 2.78, HBA 10, HBD 3, PSA 156.74, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)Nc4ccncc4)CC3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: BMHJQSIHJVFMKF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.51, ALogP 2.48, HBA 10, HBD 3, PSA 160.4, QED 0.34
Compound (SMILES): CN1CCN(C(=O)N2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: USJVZWSGWXMRJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as forskolin/C1-IB-MECA-induced inhibition of cAMP production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.56, ALogP 1.22, HBA 10, HBD 2, PSA 141.96, QED 0.42
Compound (SMILES): CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12
InChIKey: SLFLTKOMDDREOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.82, ALogP 4.26, HBA 3, HBD 2, PSA 88.03, QED 0.5
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: WVXDJOGNHLCWST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UQFCFZNAKDXJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 10 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.85, ALogP 4.66, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XNNGJUPVGNOYRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.27, ALogP 5.01, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: LYYFSBQHOLAWII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 4.5, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AFRWXKHLYPWETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.96, ALogP 4.84, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12
InChIKey: FMYCCMUATOKUPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human recombinant CB1 receptor expressed in HEK293 cells assessed as stimulation of [3H]CP55940 binding
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.52, ALogP 4.69, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)CC2)CC1
InChIKey: AOXOTPFMIVMRQI-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 2.32, HBA 7, HBD 1, PSA 102.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1
InChIKey: UWWSISYOFNGXQB-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.57, ALogP 1.84, HBA 7, HBD 1, PSA 98.56, QED 0.76
Compound (SMILES): CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21
InChIKey: UUMNPPORDACEGG-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.63, ALogP 2.58, HBA 7, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIKey: GEATXDJAPAHPTP-FIDNZITISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by TR-FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.27, ALogP 1.8, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIKey: BNPONKLNSVKAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.39, ALogP 2.62, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: UGXHPLJCSWLUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/c1ccc(SC)cc1
InChIKey: XXFATDVGBODBIF-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIKey: JTXKNDUHHPCMOX-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by fluorescence spectrophotometric analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as enzyme-mediated metabolite formation using diclofenac as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.34, ALogP 5.38, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Indinavir transepithelial transport (basal to apical) (Indinavir: 0.05 uM) in Caco-2 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.2 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64
Compound (SMILES): CCC[N+](CCC)(CCC)CCC
InChIKey: OSBSFAARYOCBHB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in OCT1-expressing HeLa cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 186.36, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time-dependent inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time-dependent inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time-dependent inhibition of CYP2C19
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Displacement of [125I]PYY from mouse NPY Y5 receptor
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 362.45, ALogP 4.69, HBA 3, HBD 1, PSA 62.82, QED 0.57