lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(N)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2n1
InChIKey: WTWXSSFXPGGUMZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.88, ALogP 4.4, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1
InChIKey: MTXOQAHHCQIOPA-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.41, ALogP 1.8, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCO)cn1
InChIKey: FKFVZYAGWHPLBU-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.4, ALogP 1.62, HBA 5, HBD 3, PSA 96.25, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIKey: SJUXEADOOTWBQZ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.5, ALogP 2.72, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIKey: ZLSHEHXHQAYGCO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 406.48, ALogP 3.99, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIKey: INPIJMMJIYSUTN-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 436.46, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIKey: ZOCNPBZODMOPIV-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.49, ALogP 2.93, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CO)cn1
InChIKey: WTWPZLNUJKBXKV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.45, ALogP 2.35, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-OIISXLGYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](O)[C@@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-BHYGNILZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-USXIJHARSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-PVAVHDDUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-UAGQMJEPSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-HYVNUMGLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: PKOHVHWNGUHYRE-ZFWWWQNUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of Cyclophilin A by Spectrophotometry
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.4, ALogP 0.23, HBA 4, HBD 4, PSA 128.52, QED 0.59
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C)s1
InChIKey: MPAFFZGRAQCJND-CVDLLHPYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.61, ALogP 1.94, HBA 9, HBD 4, PSA 132.61, QED 0.37
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C2CC2)s1
InChIKey: RBUWEWRCEBYIGA-BDRMCPCVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.65, ALogP 2.51, HBA 9, HBD 4, PSA 132.61, QED 0.34
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(-c2ccc(F)cc2)s1
InChIKey: BBNUOLZUSOKOOD-WOVIWESZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 578.67, ALogP 3.44, HBA 9, HBD 4, PSA 132.61, QED 0.24
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C#N)s1
InChIKey: HMIRYGSNGVROMG-HZNDTHDVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.59, ALogP 1.5, HBA 10, HBD 4, PSA 156.4, QED 0.36
Compound (SMILES): CNc1nc(C2(C)CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: UVUCYVLTGAIXNQ-MQWYCCBPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.61, ALogP 1.81, HBA 9, HBD 4, PSA 132.61, QED 0.37
Compound (SMILES): CCNc1nc([C@H]2C[C@@H](C)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: SCBKQDHXBDGKCY-ZMWUJFKZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.64, ALogP 2.27, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): CNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: ZFHLPUYUQKYDTJ-BYNBJNPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.56, ALogP 1.88, HBA 9, HBD 4, PSA 132.61, QED 0.36
Compound (SMILES): CNc1nc([C@H]2C=CCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: FHKSWOLIQBUJCL-LMFCIFFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.57, ALogP 1.41, HBA 9, HBD 4, PSA 132.61, QED 0.36
Compound (SMILES): CNc1nc([C@H]2C[C@H]3C[C@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: MGJFSYHPCJKUCF-BMSGLIPJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 496.59, ALogP 1.63, HBA 9, HBD 4, PSA 132.61, QED 0.37
Compound (SMILES): CNc1nc([C@H]2C[C@@H]3C[C@@H]3N2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: MGJFSYHPCJKUCF-RJCGINTCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.59, ALogP 1.63, HBA 9, HBD 4, PSA 132.61, QED 0.37
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CNc1nc([C@H]2c3cc(F)ccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: BPGLVRHHHRCXIG-DVSNZQAGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.62, ALogP 2.54, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CNc1nc([C@H]2c3ccc(F)cc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: WFIQWYDIJVTQMA-DVSNZQAGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.62, ALogP 2.54, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: XQIHPCLYRSFCFS-ISQWPPNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 563.64, ALogP 1.16, HBA 12, HBD 5, PSA 184.41, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: KUMRQNVYNXFMAQ-OSJHKOOESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.49, ALogP 2.72, HBA 5, HBD 4, PSA 115.73, QED 0.23
Compound (SMILES): CC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: CZZSPOIRUMSZGT-DWFNGTSHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472.54, ALogP 3.5, HBA 5, HBD 4, PSA 115.73, QED 0.2
Compound (SMILES): CC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: UWJVIXZEXAEJDI-QXHVWWCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.59, ALogP 3.56, HBA 6, HBD 4, PSA 124.96, QED 0.17
Compound (SMILES): CCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: UIMVZGPBQWIZLL-DFOZZHOTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.57, ALogP 3.89, HBA 5, HBD 4, PSA 115.73, QED 0.19
Compound (SMILES): CCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: IACGNQPIQKFPAO-INZJWMLVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.62, ALogP 3.95, HBA 6, HBD 4, PSA 124.96, QED 0.15
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCO)cn1
InChIKey: FNNINZNYEROZDW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.48, ALogP 2.74, HBA 5, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIKey: BMOCRUPXBPXIDF-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.58, ALogP 3.85, HBA 5, HBD 2, PSA 79.26, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DURMKQJKTCDZSJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.56, ALogP 3.46, HBA 5, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: NFNBEZTVDDCWJB-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.5, ALogP 2.68, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KIOSUCQKBFJHJW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KNVGLHUWSORNBW-HXOBKFHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1
InChIKey: NNOFJBXUZPTMFY-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.62, ALogP 4.24, HBA 5, HBD 2, PSA 79.26, QED 0.54
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIKey: GOWXCQHLZOLDPC-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.57, ALogP 4.03, HBA 5, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SSPORCPQXWFZQQ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.53, ALogP 2.3, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: OKDPJGFVONTIBH-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 2.14, HBA 6, HBD 2, PSA 99.57, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: OQUHWHUICWTGQJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 477.56, ALogP 2.69, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC)cn1
InChIKey: ZTHMSKAZMYITIW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.49, ALogP 2.58, HBA 5, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1
InChIKey: WHXLEMAORSOGRZ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.52, ALogP 2.92, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1
InChIKey: DLEUNUNOIADUGD-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.55, ALogP 3.36, HBA 5, HBD 3, PSA 88.05, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1
InChIKey: OYSWPIMRDJSCJW-HRTMPFAESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.61, ALogP 3.26, HBA 6, HBD 4, PSA 108.28, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCc2ccccc2)cn1
InChIKey: KIUCLWXKKIMRFD-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 497.59, ALogP 4.15, HBA 5, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: KLJYBGHIYLAIJK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.6, ALogP 4, HBA 5, HBD 3, PSA 88.05, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC2CCOCC2)cn1
InChIKey: DJJNHFXUJZZRIH-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.61, ALogP 3.38, HBA 6, HBD 3, PSA 97.28, QED 0.41
Compound (SMILES): CCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: UQOVKJIOGKKWIX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.58, ALogP 3.46, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC(CC)CC)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JKSOIFFXGYBIHA-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.58, ALogP 3.6, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NCCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZPHGFZZXUVZVFX-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.57, ALogP 3.93, HBA 5, HBD 2, PSA 62.19, QED 0.55
Compound (SMILES): CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: YEDJGIAMRHLBCX-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.55, ALogP 3.89, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1Cc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SPNSYYZDTXOIIC-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 2, PSA 62.19, QED 0.65
Compound (SMILES): CCC[C@H](NC1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JEYWVZNITKXMAA-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.63, ALogP 3.97, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC1COc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BOFBOKLRCCXCOC-LBAQZLPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.6, ALogP 3.41, HBA 6, HBD 2, PSA 71.42, QED 0.63
Compound (SMILES): CCC[C@H](NC1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DHKAZVAQQFUSEE-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cccc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZQZDVBKDVXHBPB-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BISRUWVRRYLPDL-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 455.62, ALogP 4.11, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KSECKJGIGTVRJF-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.61, ALogP 4.25, HBA 5, HBD 2, PSA 62.19, QED 0.57
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KSECKJGIGTVRJF-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.61, ALogP 4.25, HBA 5, HBD 2, PSA 62.19, QED 0.57
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCCC2)cn1
InChIKey: NNLOMIQJKYIBQF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.64, ALogP 4.64, HBA 5, HBD 2, PSA 62.19, QED 0.54
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1
InChIKey: FIJKEHHUIPTQRA-UGKGYDQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 461.6, ALogP 4.15, HBA 5, HBD 3, PSA 70.98, QED 0.5
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1
InChIKey: BAVKGRNZJHKGCG-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 447.57, ALogP 3.71, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: FHIHMMBLXDSEHQ-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.61, ALogP 3.48, HBA 6, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(F)(F)F)cn1
InChIKey: UZCHMOJAHQYHCT-PXNSSMCTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 501.54, ALogP 4.3, HBA 5, HBD 3, PSA 70.98, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2CCN(c3cccnc3)CC2)CC1
InChIKey: CRZGKAWVJIDZPZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC3CCCC3)n2)C1
InChIKey: UGJJQVQFBJRCAA-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCc3ccccc3)n2)C1
InChIKey: XGDRAPPPENHYNV-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.39, ALogP 1.47, HBA 6, HBD 3, PSA 79.1, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCCO)n2)C1
InChIKey: YEONCWYNVXCPOF-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 252.32, ALogP -0.74, HBA 7, HBD 4, PSA 99.33, QED 0.55
Compound (SMILES): CC(C)Nc1cc(N2CCN(C)CC2)cc(N)n1
InChIKey: LUKSYCWZFMYISW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 249.36, ALogP 1.24, HBA 5, HBD 2, PSA 57.42, QED 0.84
Compound (SMILES): CC(C)N(C)c1cc(N2CCN(C)CC2)cc(N)n1
InChIKey: OCWNZRZQIIWTCT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 263.39, ALogP 1.26, HBA 5, HBD 1, PSA 48.63, QED 0.89
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)cc(N)n1
InChIKey: VBTKEDYTOHXBDJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.39, ALogP 1.48, HBA 5, HBD 2, PSA 57.42, QED 0.86
Compound (SMILES): CN1CCN(c2cc(N)nc(N3CCCC3)c2)CC1
InChIKey: RNWGMHYKGNBPDW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 261.37, ALogP 1.02, HBA 5, HBD 1, PSA 48.63, QED 0.86
Compound (SMILES): CN1CCN(c2cc(N)nc(NC3CCCC3)c2)CC1
InChIKey: KCEDEBUAOPDHGT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.4, ALogP 1.77, HBA 5, HBD 2, PSA 57.42, QED 0.88
Compound (SMILES): CN1CCN(c2cc(N)nc(NCc3ccccc3)c2)CC1
InChIKey: QHDHRAFLKNZECJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 297.41, ALogP 2.03, HBA 5, HBD 2, PSA 57.42, QED 0.9
Compound (SMILES): CN1CCN(c2cc(N)nc(NCC(C)(C)C)c2)CC1
InChIKey: MAVXZOSDJWSRSB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 277.42, ALogP 1.87, HBA 5, HBD 2, PSA 57.42, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1
InChIKey: SGPLDGDCOVIGGN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 249.36, ALogP 1.28, HBA 5, HBD 3, PSA 66.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(N(C)C(C)C)c2)C1
InChIKey: JRVJEJHULGMYIV-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 263.39, ALogP 1.31, HBA 5, HBD 2, PSA 57.42, QED 0.86
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCC(C)C)c2)C1
InChIKey: PICSWVJBZNFKQI-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 263.39, ALogP 1.53, HBA 5, HBD 3, PSA 66.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(N3CCCC3)c2)C1
InChIKey: KQALDOIDJJPUHL-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 261.37, ALogP 1.06, HBA 5, HBD 2, PSA 57.42, QED 0.85
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC3CCCC3)c2)C1
InChIKey: YRVJMPFPNDEDBN-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 275.4, ALogP 1.82, HBA 5, HBD 3, PSA 66.21, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCc3ccccc3)c2)C1
InChIKey: RSADFFRMVWZCLP-CQSZACIVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.41, ALogP 2.07, HBA 5, HBD 3, PSA 66.21, QED 0.79
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCC(C)(C)C)c2)C1
InChIKey: BEYCZAXPXQZGCU-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 277.42, ALogP 1.92, HBA 5, HBD 3, PSA 66.21, QED 0.78
Compound (SMILES): CN1CCN(c2cc(NCCO)nc(N)n2)CC1
InChIKey: RMXGLKUAUKQRHF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 252.32, ALogP -0.79, HBA 7, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H]1CCN(c2cc(NC(C)C)nc(N)n2)C1
InChIKey: XOJGZLKPRQBGOK-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 250.35, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(N(C)C(C)C)nc(N)n2)C1
InChIKey: LFLJQIAXEUZUCD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 264.38, ALogP 0.7, HBA 6, HBD 2, PSA 70.31, QED 0.83
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC(C)C)nc(N)n2)C1
InChIKey: WCCSMIHUOXEBSQ-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(NC3CCCC3)nc(N)n2)C1
InChIKey: KETALUMMYOPNQP-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCc3ccccc3)nc(N)n2)C1
InChIKey: JRYMXEIMLLZCNR-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.39, ALogP 1.47, HBA 6, HBD 3, PSA 79.1, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCCO)nc(N)n2)C1
InChIKey: HEINSDWKRFGIAU-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 252.32, ALogP -0.74, HBA 7, HBD 4, PSA 99.33, QED 0.55
Compound (SMILES): CC(C)Nc1nc(N)cc(N2CCN(C)CC2)n1
InChIKey: GGPNUQFBNULEEM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 250.35, ALogP 0.63, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): CC(C)N(C)c1nc(N)cc(N2CCN(C)CC2)n1
InChIKey: NIDVTPNFWGIXKP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.38, ALogP 0.66, HBA 6, HBD 1, PSA 61.52, QED 0.86
Compound (SMILES): CC(C)CNc1nc(N)cc(N2CCN(C)CC2)n1
InChIKey: RATHSSWQLRODPW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CN1CCN(c2cc(N)nc(N3CCCC3)n2)CC1
InChIKey: FYUJHYJPBNXYAI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 262.36, ALogP 0.41, HBA 6, HBD 1, PSA 61.52, QED 0.83
Compound (SMILES): CN1CCN(c2cc(N)nc(NC3CCCC3)n2)CC1
InChIKey: IGLCVBMHZYOWIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 276.39, ALogP 1.17, HBA 6, HBD 2, PSA 70.31, QED 0.86
Compound (SMILES): CN1CCN(c2cc(N)nc(NCc3ccccc3)n2)CC1
InChIKey: WHFQBPQVTMRFFZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 298.39, ALogP 1.42, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2cc(N)nc(NCCO)n2)CC1
InChIKey: ZUBSFEQQFUFJMC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 252.32, ALogP -0.79, HBA 7, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)n2)C1
InChIKey: UWCHDBZRYBZKIZ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 250.35, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(N(C)C(C)C)n2)C1
InChIKey: VOKNXLPPDJDMCQ-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 264.38, ALogP 0.7, HBA 6, HBD 2, PSA 70.31, QED 0.83
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCC(C)C)n2)C1
InChIKey: GCRPPSFRMMXKJN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(N3CCCC3)n2)C1
InChIKey: QKBCZNNMNSXGPE-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 262.36, ALogP 0.46, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): Nc1nc(N2CCCC2)cc(N2CCNCC2)n1
InChIKey: QSIPBARBLQUACT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 248.33, ALogP 0.07, HBA 6, HBD 2, PSA 70.31, QED 0.77
Compound (SMILES): Nc1nc(N2CCCC2)cc(N2CC[C@@H](N)C2)n1
InChIKey: UQIYRRQVNCKGGE-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 248.33, ALogP 0.2, HBA 6, HBD 2, PSA 84.3, QED 0.78
Compound (SMILES): CN[C@@H]1CCN(c2cc(N3CCCC3)nc(N)n2)C1
InChIKey: LHEZCRHIKJOQOE-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 262.36, ALogP 0.46, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): CN[C@H]1CCN(c2cc(N3CCCC3)nc(N)n2)C1
InChIKey: LHEZCRHIKJOQOE-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 262.36, ALogP 0.46, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): Nc1nc(N2CCCC2)cc(N2CC3CCCNC3C2)n1
InChIKey: CIAJCBHTDCHXLB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.4, ALogP 0.85, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CC(C)Nc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: KAUYUPRYNGTHLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 250.35, ALogP 0.63, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): CC(C)N(C)c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: JPNMLUHEKASEQE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 264.38, ALogP 0.66, HBA 6, HBD 1, PSA 61.52, QED 0.86
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: LJUOJSBZZTZROX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CN1CCN(c2cc(NC3CCCC3)nc(N)n2)CC1
InChIKey: XUICXFGTHQTVRJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 276.39, ALogP 1.17, HBA 6, HBD 2, PSA 70.31, QED 0.86
Compound (SMILES): CCCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: HYGBQHVNEQFWSS-NJXRFNICSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.6, ALogP 4.28, HBA 5, HBD 4, PSA 115.73, QED 0.17
Compound (SMILES): CCCC/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: KZNMRYDLAALRKX-XIJDOWMKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.65, ALogP 4.34, HBA 6, HBD 4, PSA 124.96, QED 0.14