lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: UQQVWZZUGGLLMZ-HXRQYLNASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.88, ALogP 4.66, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1Cl)C2
InChIKey: ANOXAVMRSZQMLQ-SUIYAGFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.88, ALogP 4.66, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1)C2
InChIKey: WYLPBGBKQSYZQQ-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at rat V1A receptor in Wistar rat
Measurement: Ki >= 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.99, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1)C2
InChIKey: WYLPBGBKQSYZQQ-BJESRGMDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: FHZXAQIIKYSFPE-MDPIYQRISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.85, ALogP 4.32, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1)C2
InChIKey: VABBLJRSRLVEEW-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 474.43, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(F)cc1)C2
InChIKey: NCALBOPMMTWYGT-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.98, ALogP 3.49, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: WGGRQKQCSWWROA-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.01, ALogP 3.66, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: HQFLWOURXMVMMC-JTOYRKQZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.01, ALogP 3.36, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C(C)(C)c1ccc(Cl)cc1)C2
InChIKey: YSQWQPAAOQGODI-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.49, ALogP 4.74, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c3ccc(Cl)cc3)CC1)C2
InChIKey: YHMAMSIULQZZNV-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 500.47, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)cc1
InChIKey: GHQWRKHHJNJDIS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: IJGBIFLPHHTYMD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 533.61, ALogP 5.78, HBA 6, HBD 0, PSA 71.45, QED 0.29
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: VUUCXUUURNKIIG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 514.63, ALogP 6.24, HBA 5, HBD 0, PSA 58.56, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: QQABGLMTWZDASC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ncccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: XGBOFEKFBXIRSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccoc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: NQRYUXSBLAYYRQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.59, ALogP 5.84, HBA 6, HBD 0, PSA 71.7, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5cc[nH]c5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: WSSGHIDBYUEYFZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.61, ALogP 5.57, HBA 5, HBD 1, PSA 74.35, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1
InChIKey: ZMZNSMSKTFUXDY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 572.67, ALogP 6.03, HBA 7, HBD 0, PSA 84.86, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: RGRSPCCFTMZQAL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 558.64, ALogP 5.94, HBA 6, HBD 1, PSA 95.86, QED 0.28
Compound (SMILES): COC(=O)c1cc(N2CCN(C(=O)c3ncc(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3)CC2)cc2ccccc12
InChIKey: PONUVWVWQZXJIX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 572.67, ALogP 6.03, HBA 7, HBD 0, PSA 84.86, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: JSEMFKSLBFOVOB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 558.64, ALogP 5.94, HBA 6, HBD 1, PSA 95.86, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: HEVGDZLXWKYNQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.74, ALogP 2.09, HBA 5, HBD 1, PSA 79.61, QED 0.83
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: OEZAPPGGKZESBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 376.77, ALogP 2.48, HBA 5, HBD 1, PSA 79.61, QED 0.82
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: UDOUOAWJZIGNLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.8, ALogP 2.87, HBA 5, HBD 1, PSA 79.61, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CCN2
InChIKey: QEDCHCLHHGGYBT-UHFFFAOYSA-N
Target: Interleukin-17F (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD4
Assay: TH17 Cytokine Inhibition ELISA: Human CD4+ T cells were differentiated to TH17 cells as described in the presence or absence of various concentrations of compounds in a final concentration of 0.1% DMSO in TexMACS medium. Supernatants were collected and stored at −20° C. until they were to be assayed for IL-17A, IL-17F, IL-17AF, IL-21 and/or IL-22 levels as determined by Ready-Set-Go ELISA kits (eBioscience) as per manufacturer's instructions. Endpoint absorbance was read at 450 nm and 570 nm according to manufacturer's instructions (eBioscience) using a microplate reader (Perkin Elmer). The percentage of cytokine inhibition was calculated with reference to DMSO treated cells and the IC50s were determined by GraphPad Prism software and presented in the table below.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 198.06, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): NCc1nc2ccccc2s1
InChIKey: VLBUERZRFSORRZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 164.23, ALogP 1.75, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): NCc1cc2ccccc2s1
InChIKey: WKYFWFHTABURGB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1
InChIKey: XSHJZXZIAWBGCX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.44, ALogP 3.77, HBA 3, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): Cc1cccc(Nc2ccc(-c3ccc(N4CCNCC4)nc3)cc2)n1
InChIKey: NVWQTSFYXZCHPE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 3.61, HBA 5, HBD 2, PSA 53.08, QED 0.76
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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 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 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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 408.45, ALogP 2.35, HBA 5, HBD 3, PSA 96.25, QED 0.59
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: Binding affinity to Cyclophilin A
Measurement: Kd = 3410 nM (pChEMBL 5.46999979019165)
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 by cell based assay
Measurement: IC50 = 2217 nM (pChEMBL 5.650000095367432)
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 by cell based assay
Measurement: IC50 = 2574 nM (pChEMBL 5.590000152587891)
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 by cell based assay
Measurement: IC50 = 3245 nM (pChEMBL 5.489999771118164)
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 by cell based assay
Measurement: IC50 = 3036 nM (pChEMBL 5.519999980926514)
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 by cell based assay
Measurement: IC50 = 13811 nM (pChEMBL 4.860000133514404)
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 by cell based assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
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 by cell based assay
Measurement: IC50 = 2769 nM (pChEMBL 5.559999942779541)
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 by cell based assay
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
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 by cell based assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
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 by cell based assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
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 by cell based assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
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 by cell based assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
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 by cell based assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 563.64, ALogP 1.16, HBA 12, HBD 5, PSA 184.41, QED 0.2
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 19.5 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 H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase by cell based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 249.36, ALogP 1.24, HBA 5, HBD 2, PSA 57.42, QED 0.84
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 275.4, ALogP 1.77, 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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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(NCC(C)C)c2)C1
InChIKey: PICSWVJBZNFKQI-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 1.82, HBA 5, HBD 3, PSA 66.21, QED 0.78
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.35, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.73
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CN1CCN(c2cc(N)nc(NC3CCCC3)n2)CC1
InChIKey: IGLCVBMHZYOWIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.39, ALogP 1.17, HBA 6, HBD 2, PSA 70.31, QED 0.86
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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(NCC(C)C)n2)C1
InChIKey: GCRPPSFRMMXKJN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): Nc1nc(N2CCCC2)cc(N2CCNCC2)n1
InChIKey: QSIPBARBLQUACT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 0.07, HBA 6, HBD 2, PSA 70.31, QED 0.77
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.36, ALogP 0.46, HBA 6, HBD 2, PSA 70.31, QED 0.82
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 0.66, HBA 6, HBD 1, PSA 61.52, QED 0.86