lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC1O[C@]2(O)CC[C@]13C(=CC[C@@H]1[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]13)C2
InChIKey: ORRNECJOVHVEPE-IWJSGQLFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 328.45, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CSC[C@]43CCC5=O)[C@@H]1CCC2=O
InChIKey: JRVVOLYDFLTFBD-DTQDHJKZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 330.49, ALogP 4.04, HBA 3, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: HHBJAYQKGVUDKP-XQYMAJCNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.29, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
InChIKey: VMTJGFVCWLTTPU-HOXJERDBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.4, ALogP 2.24, HBA 4, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): CO[C@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIKey: YMUKHCWRZBKVLF-WAPOVMQPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.44, ALogP 3.71, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIKey: JTGATAHQDSEPQD-OZWALMNPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.41, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H](C5=CCCC[C@@]53C)C4(F)F)[C@@H]1CC[C@@H]2O
InChIKey: OWEZHBXYFLGRMF-RDMYBHIHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.44, ALogP 4.8, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C[C@]12CCCC=C1[C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIKey: YCEGWNNPXYNXPL-OZWALMNPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Lineweaver- Burk plots analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.42, ALogP 5.01, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YKNFNBIQLQLVSB-SVYLRGBCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.45, ALogP 3.9, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CC1(C)C[C@@]2(C)C(=C(O)C1=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HBRIMTCGKYZYQE-IWLMRPHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.45, ALogP 3.79, HBA 4, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KTQBWTUPWNBXTH-RUVCREKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.4, ALogP 3.15, HBA 4, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43O)[C@@H]1CCC2=O
InChIKey: GJRBWTHMHQNJME-MZDBXJLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.39, ALogP 2.81, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CC(=O)O[C@]12CCCCC1=CC(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIKey: AANWPSJJHRRISJ-HVXNZKGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]androstenedione
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.42, ALogP 3.38, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CCC2=O
InChIKey: PZHMXJYDCRUEJC-IEVKZSNRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.4, ALogP 2.48, HBA 4, HBD 0, PSA 63.74, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45O[C@H]4C(=O)CC[C@]35C=O)[C@@H]1CCC2=O
InChIKey: LDMWGQWQVHPSPE-XFTQAWKASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.38, ALogP 1.66, HBA 5, HBD 0, PSA 80.81, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)[C@H]4O[C@]45C(=O)CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: VYVOLPSWDMEIKH-JFFGHAEBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.4, ALogP 2.48, HBA 4, HBD 0, PSA 63.74, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)[C@H]4O[C@]45C(=O)CCC[C@]35C=O)[C@@H]1CCC2=O
InChIKey: DHXBBCOZVQCHSW-DLSIVFQLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.38, ALogP 1.66, HBA 5, HBD 0, PSA 80.81, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CCC2=O
InChIKey: LIMBPOMDHZQBJH-MRXGKOFTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.41, ALogP 3.3, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C=O)[C@@H]1CCC2=O
InChIKey: DVCUYVKVGVCZHR-VGQYSFOPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.4, ALogP 2.48, HBA 4, HBD 0, PSA 63.74, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35CO)[C@@H]1CCC2=O
InChIKey: CBKKNJKKZTYIEF-VGQYSFOPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.41, ALogP 2.27, HBA 4, HBD 1, PSA 66.9, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C2[C@@H]1N=[N+]=[N-]
InChIKey: OXRQFUPVMMYGQZ-YGXCWQSUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.46, ALogP 3.92, HBA 5, HBD 0, PSA 109.2, QED 0.31
Compound (SMILES): C[C@]12CCC(=O)C3=C1C(=Nc1ccccc1S3)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LTWVHACDHFDERV-FYOKWZSWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human placental aromatase in presence of testosterone
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.56, ALogP 5.9, HBA 4, HBD 0, PSA 46.5, QED 0.54
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](Cc4nn(Cc5ccccc5)c5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: VUWRCRYQERJXBP-SLQGDATJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.55, ALogP 4.53, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](Cc4n[nH]c5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: MIZLBLCMIZJWJM-DFSLXGCWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 314.43, ALogP 3, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)c3onc(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DXTCXTUQZGZUEX-RUVCREKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 30 mins
Measurement: IC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.4, ALogP 3.48, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](Cc4noc5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O
InChIKey: APIDPIHWZPHRCS-DFSLXGCWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 30 mins
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 315.41, ALogP 3.27, HBA 4, HBD 1, PSA 63.33, QED 0.8
Compound (SMILES): CN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: TWFGPLJNLHUODO-ZCNRRNOXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 400.57, ALogP 5.56, HBA 3, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1
InChIKey: URUBEIOJXOTFND-BIBNKPHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.59, ALogP 5.57, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: NOZOLNDEPSVMIS-NUCRLNSBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 462.64, ALogP 7.14, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIKey: QPZWVWWSXHZXRU-VWNNZRIESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase after 30 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492.66, ALogP 7.15, HBA 4, HBD 0, PSA 41.9, QED 0.46
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AUPDIIHEVFWZCK-RGJWXQDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by double reciprocal plot analysis in presence of 4-androstene-3,17-dione
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.46, ALogP 6.4, HBA 3, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: GIWQIXCJHHWPIT-KVFKSIMTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.42, ALogP 4.17, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: GIWQIXCJHHWPIT-WWELPLAASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.42, ALogP 4.17, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YUWICAWRFGMTPC-UHLBHMMKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YUWICAWRFGMTPC-QTEIULIJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](Cc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MTXILKCYKGXIAV-XEQNACSNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.51, ALogP 5.39, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](Cc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MTXILKCYKGXIAV-NXYDILSSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 362.51, ALogP 5.39, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](Cc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: GMWWIECUBWJENW-PNLNHXMZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.5, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](Cc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: GMWWIECUBWJENW-RCPVBVNISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.5, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](CCCc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: PPHFOOOWKDPIFC-DYEKOUQNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.57, ALogP 6.17, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](CCCc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: PPHFOOOWKDPIFC-LJXSUUSKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 390.57, ALogP 6.17, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](CCCc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: YKCSZSWFPQOFBM-CLXNEQQCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.55, ALogP 6.38, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](CCCc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: YKCSZSWFPQOFBM-WRGWGIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.55, ALogP 6.38, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-NAKDTABQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]AD as substrate by radiometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OOBHNUCKCZMLOG-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 288.36, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FWRJQALYSMXXLH-MVWRLGRASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GCBCRGZIRHMTNJ-XSSYPUMDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 306.83, ALogP 4.26, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NC3CCN(C4CCC4)C3)c(F)c2)CC1
InChIKey: XPBVXDXNNKKAGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 403.54, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1cc(OC2CCN(C(C)C)CC2)ccc1C(=O)NC1CCN(C2CCC2)C1
InChIKey: KZOVEMKJEFSTGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 399.58, ALogP 3.6, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1cc(C(=O)NC2CCN(C(C)C)C2)ccc1OC1CCN(C(C)C)CC1
InChIKey: CSIKNYUBUIUCGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.57, ALogP 3.46, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NC2CCN(C3CCC3)C2)ccc1OC1CCN(C(C)C)CC1
InChIKey: SKHIGXGJJSLBAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 384.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.58, ALogP 3.6, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C(C)C)C2)C3=O)CC1
InChIKey: GVSNTQYPFWTBAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.58, ALogP 3.42, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C4CCC4)C2)C3=O)CC1
InChIKey: FFIARPFFHWEEEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.59, ALogP 3.56, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C4CCC4)CC2)C3=O)CC1
InChIKey: LHUBPYGBROIETR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.62, ALogP 3.95, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2CCN1C1CCN(C2CCC2)CC1
InChIKey: WGGOOXADDFSJLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.63, ALogP 4.1, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZYEAWBJJBGJKEX-FUDKSRODSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.62, ALogP 3.66, HBA 4, HBD 4, PSA 104.45, QED 0.36
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: LDBQXFRGRRHRBJ-GNKBHMEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.73, ALogP 5.13, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: HGHAEGUYPHDNPU-DNCXPJJSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.75, ALogP 5.53, HBA 4, HBD 3, PSA 93.45, QED 0.25
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ABCAJTNHZBVTMO-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.74, ALogP 5.44, HBA 6, HBD 3, PSA 136.59, QED 0.13
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(N)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: BWFRYIYTLPAESR-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 536.76, ALogP 5.12, HBA 5, HBD 4, PSA 119.47, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: RHFHVSZXPAAACQ-JCGRVDTESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZJSXWYUGPQRHQW-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: XFRQLBAQWSWTGY-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(=O)OC)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: MKTQRSWZSBMSBW-HEWUYBSCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 579.78, ALogP 5.32, HBA 6, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: SSVHSPMGNOPDAQ-HYPZGNBFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 593.81, ALogP 5.71, HBA 6, HBD 3, PSA 119.75, QED 0.15
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)O)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: VESHBUHVRXGJNM-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 565.76, ALogP 5.23, HBA 5, HBD 4, PSA 130.75, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)OCC)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: MRUWUFGPDHTBHG-HYPZGNBFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 593.81, ALogP 5.71, HBA 6, HBD 3, PSA 119.75, QED 0.15
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: PDPXGZWBXZTTKN-XXJPWZBZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 565.76, ALogP 5.23, HBA 5, HBD 4, PSA 130.75, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3ccccc23)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: POXHOPVLCKNBJI-BVRIVJPRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 571.81, ALogP 6.69, HBA 4, HBD 3, PSA 93.45, QED 0.17
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: GXWARQIPVDSJKJ-VBQVRTRESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.81, ALogP 6.69, HBA 4, HBD 3, PSA 93.45, QED 0.17
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3cccnc23)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: AYPZKGAMMIWRPA-HYPZGNBFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.79, ALogP 6.08, HBA 5, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZGUNTZKJIWJKEH-GSZYCOFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.79, ALogP 6.08, HBA 5, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: BEKVADNXSCMXQY-DGKNVMSKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 628.86, ALogP 6.51, HBA 6, HBD 3, PSA 115.57, QED 0.13
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: LRYNGGMFNCGTJT-DGKNVMSKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 597.84, ALogP 7.2, HBA 4, HBD 3, PSA 93.45, QED 0.14
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZBCXDUNUUKRQSV-RWPDHJIBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 522.73, ALogP 4.93, HBA 5, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1
InChIKey: JVTNOENVDLOXQB-MHZLTWQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as inhibition of amidolysis in presence of fibrinogen
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.63, ALogP 4.16, HBA 5, HBD 3, PSA 106.34, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)C(=O)N[C@H](C#N)CCCCN
InChIKey: JHRTYGAJJPZCBY-LOWOSHSCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 600.76, ALogP 3.78, HBA 8, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CAJXYXPLLJDEOB-SLFFLAALSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.59, ALogP 1.66, HBA 7, HBD 5, PSA 182.48, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(OCc2ccncc2)cc1)C(=O)N[C@H](C#N)CCCCN
InChIKey: SQEZRNIJZCGLOQ-CKZJNZIISA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.64, ALogP 2.2, HBA 7, HBD 4, PSA 156.15, QED 0.28
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: DUXLYEAWIBTDJS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.38, ALogP 4.55, HBA 2, HBD 1, PSA 45.75, QED 0.51
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2s1
InChIKey: QKICNSKZVAXBRS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.43, ALogP 5.28, HBA 3, HBD 0, PSA 29.96, QED 0.44
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2[nH]1
InChIKey: HYWHTRBICODNEL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 293.37, ALogP 3.94, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2s1
InChIKey: SPVOMRWFAIYBLV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 4.68, HBA 4, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cnccc2o1
InChIKey: TTZSFRQMCLSOMH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cccnc2o1
InChIKey: AHASUENEBIPXPP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2c(F)cccc2o1
InChIKey: OGDMNYHBEYVSAB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 311.36, ALogP 4.95, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cc(F)ccc2o1
InChIKey: MHCRBRPRHYGEQO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.36, ALogP 4.95, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccc(F)cc2o1
InChIKey: LSIVPPXHPIZTIU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.36, ALogP 4.95, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cccc(F)c2o1
InChIKey: KDWGWYXVXYAXSE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 4.95, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cc([N+](=O)[O-])ccc2o1
InChIKey: HEEWOWGTMMNKCU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.36, ALogP 4.72, HBA 5, HBD 0, PSA 86.24, QED 0.26
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2o1
InChIKey: MBCPYEGBZWHGIC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.36, ALogP 4.72, HBA 5, HBD 0, PSA 86.24, QED 0.26
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccc(Br)cc2o1
InChIKey: AIHGZWRWDMEFLN-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.26, ALogP 5.58, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2cccc(Br)c2o1
InChIKey: ZOFAPBRJHKFROK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.26, ALogP 5.58, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)s1
InChIKey: SVECLRIRGLGNIS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)[nH]1
InChIKey: DFTRUYUEVDTQLP-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 4.85, HBA 3, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CS(=O)(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: WKLPMMTWSRPDDO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.42, ALogP 3.45, HBA 5, HBD 0, PSA 77.24, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: PQIOTWOTEJVXGA-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.45, ALogP 5.28, HBA 4, HBD 0, PSA 60.17, QED 0.46
Compound (SMILES): CS(=O)(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: DOYBVMHKDIBOHW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.42, ALogP 3.45, HBA 5, HBD 0, PSA 77.24, QED 0.52
Compound (SMILES): COc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: TWFNMYITMVUECE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 4.06, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: MCHQXCVGZTWKIE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 5.12, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(C(F)(F)F)cn2)o1
InChIKey: BAGGAODIFOJQHV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 6.13, HBA 4, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WCTOWEAFYVFGTD-FATQYQBQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 848.1, ALogP 0.67, HBA 11, HBD 11, PSA 310.19, QED 0.05
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1C
InChIKey: ZUYKNWLWIGKTSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.44, ALogP 1.64, HBA 9, HBD 1, PSA 113.16, QED 0.51
Compound (SMILES): COc1cc2nc(NC(=O)c3csc(COc4ccc(F)cc4)n3)sc2cc1OC
InChIKey: PCKXVDUIUFNAJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by ELISA
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 445.5, ALogP 4.74, HBA 8, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): NC1=Nc2nc3cc4c(cc3n2C(c2ccc(OCc3cn5ccccc5n3)cc2)N1)OCCCO4
InChIKey: YNNIPDFDZWDMRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by ELISA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 481.52, ALogP 3.52, HBA 10, HBD 2, PSA 113.22, QED 0.4
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC2)c1
InChIKey: ICIIOKBNLCNHRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.46, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(C)=O)C2)c1
InChIKey: LNCDQARJXWKHNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.53, ALogP 4.61, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1cccc(CCCCCCCCN2CCC(OC(=O)N(C)C)C2)c1
InChIKey: FGPAGOKEVAXSBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.54, ALogP 4.35, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(=O)N(C)C)C2)c1
InChIKey: OMBRFQWDDTUJKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.57, ALogP 4.74, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): COc1cccc(CCCCCCCCNCc2ccccc2OC)c1
InChIKey: KRXOCFVRVLIPMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.52, ALogP 5.38, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
InChIKey: CPIHZFXHCABWRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholine esterase preincubated for 10 mins followed by the addition of 550 uM of acetylcholine iodide as substrate measured after 20 mins by Ellman's method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 383.58, ALogP 6.11, HBA 3, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1
InChIKey: TVAUKYVCQKTZTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 353.55, ALogP 6.1, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@@H](C)NC(=O)OC)ncc3c2)c1F
InChIKey: MJKJTOBDFGGWCD-CQSZACIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 492.55, ALogP 4.49, HBA 6, HBD 3, PSA 109.42, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC[C@H](C)NC(=O)OC)ncc3c2)c1F
InChIKey: MJKJTOBDFGGWCD-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.55, ALogP 4.49, HBA 6, HBD 3, PSA 109.42, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(N)cc3cc2OC)c1F
InChIKey: HILKHCSSTCIPDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 407.44, ALogP 3.92, HBA 5, HBD 2, PSA 94.31, QED 0.65