lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(Br)cc(Br)c2)cc1)C(=O)O
InChIKey: FVNMATFYGNOSRW-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 484.18, ALogP 5.34, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: BVMXQQASLFJCNS-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.39, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O
InChIKey: KSTNVCYPZQORSY-LYSGITKLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.44, ALogP 3.83, HBA 5, HBD 1, PSA 74.22, QED 0.63
Compound (SMILES): CCOc1cc(/C=C/COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1
InChIKey: KXPCNHRXRBQQBA-MNQSQUENSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.5, ALogP 4.61, HBA 5, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIKey: RXYCRTPUOHFIKR-SHTLVRLNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.44, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(C)C)cc(OC(C)C)c2)cc1)C(=O)O
InChIKey: LFCUSKJHPWXZGL-NJFIGMEYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.55, ALogP 5.39, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: BFPHAXWMTSCCLM-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.59, ALogP 7.15, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]ncc21
InChIKey: IOHGCEFLIGUPNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 355.41, ALogP 2.89, HBA 4, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: OJJQKWWWAKJKCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.44, ALogP 2.9, HBA 5, HBD 0, PSA 55.2, QED 0.78
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: PFRKPUIPKBLDOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.44, ALogP 3.33, HBA 6, HBD 0, PSA 64.16, QED 0.7
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1)C(=O)O
InChIKey: HJPVBSQDSPVCRZ-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.61, ALogP 6.25, HBA 7, HBD 1, PSA 108.36, QED 0.15
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)C(=O)O
InChIKey: FREWPBFGMAMPNE-AJPIAVEZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.63, ALogP 6.61, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NRQAJDJJLLMSNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine human cloned serotonin 5HT2C receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.46, HBA 5, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(/C=C/c3ccccc3)cc(/C=C/c3ccccc3)c2)cc1)C(=O)O
InChIKey: ADYURMHVIHXMML-SDEPAHMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.66, ALogP 8.15, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(CCc3ccccc3)cc(CCc3ccccc3)c2)cc1)C(=O)O
InChIKey: SFMPCCSZQLOKBC-AJPIAVEZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 534.7, ALogP 7.38, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: YVVDXXSBUJWADQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone human cloned dopamine D2 receptor
Measurement: Ki < 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O
InChIKey: SFLKUQNGCABHIS-SEGHEJGSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 590.8, ALogP 9.74, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)co2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: CQANIXYUUUXTBI-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)co2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: RCWIRHZWEKBMHH-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)cs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QHQNSVGZDQRIHI-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)cs2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: NWBXUUAZRNWGJE-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2csc(C(=O)O)n2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UYRYOCHWTZIQOM-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2csc(C(=O)O)n2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DQMWSMOQNQEGLL-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2ocnc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGXVKSIBYRIOTG-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2ocnc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: HJVSSDRCWQFUQC-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2occc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: YFYQFWWLQLLILT-VLIAUNLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1cccc(-c2occc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BQYBTKTZDVRZNT-VLIAUNLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1ccc(-c2sccc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MSMOXLIFEHLUGV-VLIAUNLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): C[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BHSXWAJCDNDMAX-VLIAUNLRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(O)c1ccoc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: HMWZLYLDLHPPCO-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.86, ALogP 4.03, HBA 5, HBD 4, PSA 94.73, QED 0.4
Compound (SMILES): O=C(O)c1ccsc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: QWYBUWOMJOUHER-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.93, ALogP 4.5, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cccc(Cl)c3)N2)cc1
InChIKey: YIGHPSGDRBAGJZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.73, ALogP 4.33, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(Cl)c1
InChIKey: PVDYHVJORZHHLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.73, ALogP 4.58, HBA 2, HBD 1, PSA 36.32, QED 0.89
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cccc(Cl)c3)N2)cc1Cl
InChIKey: YSVGUVAAWFHBTN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.18, ALogP 4.98, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)N2)cc1Cl
InChIKey: PCSHOZRRLWJMKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.62, ALogP 5.64, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): COc1ccccc1C1CN=C(c2ccc(OC(F)(F)F)c(Cl)c2)N1
InChIKey: HBZSFLJFXKNCOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.76, ALogP 4.34, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3ccccc3C(F)(F)F)N2)cc1Cl
InChIKey: GISDKHJQVKNEHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.73, ALogP 5.35, HBA 3, HBD 1, PSA 33.62, QED 0.69
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3ccccc3OC(F)(F)F)N2)cc1Cl
InChIKey: UUFPWPUPPVEDSS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.73, ALogP 5.23, HBA 4, HBD 1, PSA 42.85, QED 0.68
Compound (SMILES): Cc1cc(C)cc(CN2Cc3cc(OC(F)(F)F)ccc3C2=N)c1
InChIKey: XGUYIUIDDDYQNH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 334.34, ALogP 4.54, HBA 2, HBD 1, PSA 36.32, QED 0.89
Compound (SMILES): N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc2ccoc12
InChIKey: KROJRFASCRNBFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA NR2B receptor assessed as calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.31, ALogP 4.67, HBA 3, HBD 1, PSA 49.46, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: QXZZMQHORHAMFA-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1467.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: RZIOEFOWAMHSSP-SBMCEVEKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1438.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: VZTQKWBRYPDJJC-PBYUDUSSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1439.7
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: NZCMODAOHSUVLL-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1413.66
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: AOAJQBJOXCPWRD-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1354.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: DKHHHTFUCAPBFD-LTOCFOHVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1381.66
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: NNTMYQZSPIDWQU-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1354.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: VOESTCHADXZLBP-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1354.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: UWTUUIVWTCFEMO-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1354.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: XNCYAZCMJUHWQD-NCLLTCEZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1382.6
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: JLQKFVNDYFYPNI-NCLLTCEZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1382.6
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)O
InChIKey: LGCVKVQRQGDKBU-XFHJJCFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1354.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: AEVSHBYFGNOHTO-MHAGQXJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1437.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: RXMQMOBVVONVMO-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1423.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: NCLOLQHLGADAJX-IIKYVXECSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1395.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: HHZRXYCIJFTHGI-WEOSOBNISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1437.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YKXQTDUMJNIEEX-XTWMSALESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1471.79
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: HCOGWECPWLBATM-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1407.7
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PDYCOUFQEJHKSA-OKYODGFXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1510.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: ZBZFWHOHLYKENF-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1455.81
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZOSQGZHKTDOJOZ-JIFKPXKWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1411.69
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XXHOHLMWFQOZLU-HQSWAJDZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1425.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O
InChIKey: OJRSPDQDBGRWIQ-JIFKPXKWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1427.76
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OYVNOIKZMAUKMB-BWWWXRFQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1487.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: HOMJZZJAWANEPE-AKINKBRQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1438.71
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CSGRRMHNTXNQKB-KXMGBTAGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1452.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DGWCBJRKDAXROD-AKINKBRQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1439.7
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PJQPKFUICGHWSD-KXMGBTAGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1453.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: FXNQGXFXHDDKHN-RGJVTFNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1461.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RVAWYHLZKFYNPE-MHAGQXJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1452.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VMSAGPMINGCYRA-OYUQUYMZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1480.8
Compound (SMILES): CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: RQGDLNGPFYVXAY-JWVSAPQESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1441.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIKey: HWMNWYRKDGTXKC-MHAGQXJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1437.77
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: MBBDYLZLYHLFQD-LPVKXCIPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1413.73
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: XCUJZAPGZWLEFQ-ZMQPLOATSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1425.67
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: XNQLJVCERYYPNZ-IPUFBRFUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1457.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: SCYGILROSOHZQU-MXJCFHHQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1367.64
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: DSCXMGJXPMXAIU-QGRLJIIXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1447.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: QPCCDMNGHMTMJT-QPOQXUDSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1423.74
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: RZIOEFOWAMHSSP-TYKIHYHESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1438.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: LSFIVTCNFUIXEO-TYKIHYHESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1423.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: QAYBUPXHICBPLY-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1441.78
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: MPJDCDGYAFGIDW-ZMQPLOATSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1424.69
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: IWCAKWSBCNYCAN-PBYUDUSSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1438.72
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: CAADYCXTEFQFCH-KVSAUVJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1466.77
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: NDTCFDQVFMNUPY-LPVKXCIPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1397.66
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: ABMBWIMPBDIXSK-DXBFVEDKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1411.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: WFNRIHNNSIFJOG-WHRYRMECSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1409.72
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: HRIFZABPJDYLMC-OKLPCNTDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1496.8
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: CIXCIESAGDMOLO-RRQRCRDCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1473.76
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: AEZNKLUYZHBBQF-VBYKQBAYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1381.66
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: ZUUISDLIRBRXKP-WPHBTMOLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1423.74
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: VZTQKWBRYPDJJC-UPOJOGIYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 1439.7
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from human wild type CXCR4 expressed in COS7 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1
InChIKey: RTFHBXLCOFNPOR-XSFVSMFZSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.39, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccc2ccccc2c1
InChIKey: YBFRSHOJJYXSAV-LDADJPATSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=Cc1ccc(/C=C2\CN3CCC2CC3)cc1
InChIKey: WHMBRGWAMLKWOZ-OQLLNIDSSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 227.31, ALogP 2.61, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): C(=C1/CN2CCC1CC2)\c1ccc(C2OCCO2)cc1
InChIKey: XVNXKIXYFBYGNP-WJDWOHSUSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.84, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccc(C2OCCO2)cc1
InChIKey: XVNXKIXYFBYGNP-LFIBNONCSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.84, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1ccc(CC2CN3CCC2CC3)cc1
InChIKey: YWLRVKNQQQOFJH-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 201.31, ALogP 2.57, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc2cc(C3=CN4CCC3CC4)ccc2c1
InChIKey: KZWBNNXTWZPPPP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.36, ALogP 3.91, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: MDVVVQXRYFFKIA-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 299.37, ALogP 1.67, HBA 4, HBD 1, PSA 49.77, QED 0.67