lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(-n2nc(CO)c(-c3ccc(C(=O)NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)N3CCc4ccccc4C3)c2CCCC)cc1
InChIKey: FJOMZTDYEFCKDG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 770.95, ALogP 8.02, HBA 8, HBD 2, PSA 130.83, QED 0.11
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(-c2ccccc2)cc1
InChIKey: RMLVBMYFPSXMHI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 774.94, ALogP 8.51, HBA 7, HBD 2, PSA 121.6, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(CCO)cc1
InChIKey: JETFGVBOZMHEJM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 742.9, ALogP 6.38, HBA 8, HBD 3, PSA 141.83, QED 0.13
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(CCCO)cc1
InChIKey: JMLLUWAAJXMKFJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 756.92, ALogP 6.77, HBA 8, HBD 3, PSA 141.83, QED 0.12
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1cccc(CO)c1
InChIKey: FLHIZQWCAQPAES-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 728.87, ALogP 6.34, HBA 8, HBD 3, PSA 141.83, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(CO)nn1-c1ccccc1
InChIKey: UIOTZORIYDPUIO-UMSFTDKQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 728.87, ALogP 6.21, HBA 8, HBD 3, PSA 141.83, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(CO)nn1-c1ccccc1
InChIKey: AKIMJOMQRWMVBK-UMSFTDKQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 727.89, ALogP 6.17, HBA 8, HBD 3, PSA 147.62, QED 0.14
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC[Si](C)(C)C)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1
InChIKey: KDMMHDWLRNJPDK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 672.92
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: NTIZEUIQCJBZAQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 727.28, ALogP 7.1, HBA 8, HBD 2, PSA 130.83, QED 0.14
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)c1ccc(-c2c(CO)nn(-c3ccc(Oc4cccc(Cl)c4)cc3)c2CCCC)c(C(=O)N2CCc3ccccc3C2)c1
InChIKey: AYZJLANKCMLFJB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 769.36, ALogP 8.27, HBA 8, HBD 2, PSA 130.83, QED 0.1
Compound (SMILES): CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: GHXNXYHORDOYDQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 859.83, ALogP 9.94, HBA 8, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: RYKMGJGBPTWFIA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 675.85, ALogP 7.02, HBA 7, HBD 1, PSA 112.57, QED 0.15
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: DPLYNHHHBSLGPI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 710.3, ALogP 7.67, HBA 7, HBD 1, PSA 112.57, QED 0.14
Compound (SMILES): CCCNC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: AJCJVUCTNUGNEE-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 7795 nM (pChEMBL 5.110000133514404)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: NRZTVYWLTFVBLE-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XTGHTODIMMNNHA-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 563.91, ALogP 6.94, HBA 5, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VNILIMBZHPQFHO-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.89, ALogP 4.96, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZAIOBAPSQXCOKC-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4135 nM (pChEMBL 5.380000114440918)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: AJCJVUCTNUGNEE-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 548.9, ALogP 6.12, HBA 4, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CCCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: RORYUGRNSOPRJJ-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.93, ALogP 6.51, HBA 4, HBD 2, PSA 79.26, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1
InChIKey: NRZTVYWLTFVBLE-LJQANCHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 535.86, ALogP 6.16, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-driven A375P-F11 cell proliferation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1304.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)C(C)C
InChIKey: LIQDTPYQUQZTGR-GCFINZEGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 991.2, ALogP 2.27, HBA 11, HBD 11, PSA 331.45, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ZLXFGUGFOLETFJ-POPCVQDUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 804.99, ALogP 1.07, HBA 10, HBD 9, PSA 286.56, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
InChIKey: QPGAIIGEIAEEEV-CHLMOITFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 705.82, ALogP -1.67, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: OILQRSUIXCAKPE-GKKOWRRISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 747.9, ALogP -0.65, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ONHOINLCWRTXCR-DUNHVNQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 767.93, ALogP 2.62, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: HGMOIJOFHZHWKH-ZQGXUALKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 733.91, ALogP 2.42, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: QZSSZOWDSLCTPA-MAXJAHQXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 797.95, ALogP 2.63, HBA 10, HBD 7, PSA 231.39, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: TXGCKASBHJKJOM-RQNOWEOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 934.11, ALogP 0.56, HBA 10, HBD 12, PSA 348.24, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: XSXSYDVWNYPPNF-QJPNOCDPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 809.02, ALogP 3.57, HBA 8, HBD 8, PSA 224.96, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: KMJURIDKPLGXEZ-AZAPPJOUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 817.99, ALogP 3.77, HBA 9, HBD 7, PSA 222.16, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: IVHANADPEKMLMO-UITFUAMFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 757.89, ALogP 1.34, HBA 10, HBD 8, PSA 250.84, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
InChIKey: LFQDNOCWRVJOFJ-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1018.19
Compound (SMILES): CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CCLYNCOQSZYJOF-ZRTVKXBHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BADSUIREPKQCPL-UZKJHTDFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3CC3)CN2)CC1.CC(F)(F)C(=O)O.O=C(O)C(F)(F)F
InChIKey: GHBKSFIGXRGXEK-UZKJHTDFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 693.85
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C(C)(C)C)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VARIJSDRUHQSCS-UZKJHTDFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3(C)CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KJLXGHFINJQIJV-UZKJHTDFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNC3(CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LZUZAGMNDDTRPD-JQJBDSOESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 569.77, ALogP 3.05, HBA 5, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: MVEIALIQEDSFAK-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: FSIMYSAKEXUAHH-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
InChIKey: RMSWGJUPLHHSPI-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MJVSDWUKXXUPBE-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: VCTWEJIUVCJXEY-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: RTMKKGXDPBYWCA-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(/N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MBILICODPJKFNE-DYRRNQNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1326.58
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXZWHUWYDVRMCP-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1071.29
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1077.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged human CDK4/Cyclin D1 expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: YIQROOJZKCUKBD-WCEZFKSLSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Activity against human P2Y2-GFP expressed in A549 cells by intracellular calcium increase
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1792.88
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: KYQWUSPCGJSMEW-BSCUABTQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: DATHVROBTIWOLM-BSCUABTQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: LMSMGCICKBDBBV-LMHTXRDLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1262.21
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: XTOJJRAEMAXVNP-DPRLHGBZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VVLNSAXNRFWPBR-DTBXOUEHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y purinoceptor 4 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1527.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZBSVTQAQZKUXMC-PQVMZIPSSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 2400.13
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: GRIXJAFEBWYBJE-ANUWOGMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1
InChIKey: OBIZFSZXDHWUJZ-ANUWOGMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki = 3509 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: MERKGGYYOYLGCB-ROPJLGIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 681.67, ALogP -0.83, HBA 15, HBD 9, PSA 254.16, QED 0.11
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)ccc12)c1cccs1
InChIKey: YAGXEFDTWYZUEO-PHHSGPBWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 1.91, HBA 10, HBD 5, PSA 146.94, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+]
InChIKey: YFBASYVPHDAEPI-NACWSHMVSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against Selectin P expressed in endothelial cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 989.31, ALogP 5.1, HBA 17, HBD 9, PSA 280.82, QED 0.03
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: QOKZXZWETXRJDT-DCKJRGLZSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 610.65, ALogP -2.39, HBA 14, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: FPURLYVPMZIUKZ-SKPFHBQLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: HXIUUHJTOUYZOH-WATLYSKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cccnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: JVBQOWJARKQGSK-QEMZJVQQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ccncc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: CDWWTUFRRQNQHI-QEMZJVQQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: AYMVUOQELHPZJV-LXWOLXCRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PKDSRGCOZODOGW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 573.64, ALogP 3.97, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncco4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PMTMOPMSHQVPAW-BERHBOFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 557.57, ALogP 3.51, HBA 7, HBD 3, PSA 120.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: QBBSBGDJPPSSKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIKey: JRIQEYXFGMOIRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.44, ALogP 4.05, HBA 5, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIKey: LYESCJLRRXBLPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.35, HBA 5, HBD 2, PSA 90.46, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: LMGUBGLYTIBZRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 498.59, ALogP 3.8, HBA 7, HBD 2, PSA 96.94, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: NOVRNVMLNCWCAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: UCJOIOBLGZJVCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: FDEKMPDQEHGRKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: ZZGGOXMEIWLVTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 512.62, ALogP 4.11, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
InChIKey: NTELLZOPFKQQHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.58, ALogP 3.94, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RXRZLNAQLIRKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AMFPVVQTYDTMMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 554.66, ALogP 4.34, HBA 8, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: QSMLEYYCYZLPGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 590.69, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: CAAQIXNRUIJYOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 640.75, ALogP 6.54, HBA 8, HBD 2, PSA 106.17, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LUIPBUGZNLTUHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 666.79, ALogP 7.05, HBA 8, HBD 2, PSA 106.17, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(Oc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AIYPEEWHMFSHOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 682.79, ALogP 7.18, HBA 9, HBD 2, PSA 115.4, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(OCc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXIOWWFZWFQOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 696.81, ALogP 6.96, HBA 9, HBD 2, PSA 115.4, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIKey: AAFHSECTTHOVFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.57, ALogP 3.27, HBA 8, HBD 2, PSA 103.09, QED 0.54
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): NC/C=C(/F)COc1ccccc1
InChIKey: QSDFWTFBQMZVBH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: FCYOQNRECMAIAJ-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 237.32, ALogP 3.18, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1cccc(C(F)(F)F)c1
InChIKey: OWBAPWDINBFKSK-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 249.21, ALogP 2.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1ccc(C(N)=O)cc1
InChIKey: YVXSKOJVHAUISZ-WEVVVXLNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.24, ALogP 0.98, HBA 3, HBD 2, PSA 78.34, QED 0.78
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: XJTLIUXAOFUPSH-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 292.35, ALogP 2.55, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-SWEABUAFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-MPMPPSQCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC1(C)OC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZFJZAKGETLLQQC-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 219.24, ALogP 1.94, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(C)(C)C2=O)cc1
InChIKey: ZYRNCIWULACSEK-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.25, ALogP 1.59, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(c3ccccc3)C2=O)cc1
InChIKey: ACZZFTFNDINVDC-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.29, ALogP 2.56, HBA 5, HBD 0, PSA 72.91, QED 0.81
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CMYRRCQABXNUHE-LNFMTQTQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 594.68, ALogP 4.79, HBA 7, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: ZJHJRHOLIVTDGJ-JYUFKMNQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CELIKIDZYOXJMB-QRQMUESOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44