lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: KRTCYVKYLLHIIK-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.48, ALogP 2.82, HBA 6, HBD 4, PSA 133.31, QED 0.22
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: HETZJVWRQHUFPY-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.54, ALogP 3.98, HBA 6, HBD 4, PSA 133.31, QED 0.15
Compound (SMILES): O=c1[nH]c(C2CCC(N3CCC(c4ccccc4)CC3)C2)nc2ccccc12
InChIKey: LJIFLONRFXAXBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.5, ALogP 4.44, HBA 3, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO
InChIKey: ZQXBAARKUQXQTK-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 434.5, ALogP 3.43, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1ccc2ncccc2c1)NO
InChIKey: ZMMZVMRJGIFSBY-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.48, ALogP 2.82, HBA 6, HBD 4, PSA 133.31, QED 0.22
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc2ncccc2c1)NO
InChIKey: OGDATKAZVUTESS-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.54, ALogP 3.98, HBA 6, HBD 4, PSA 133.31, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO
InChIKey: UQHOEZZMKKZSOR-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 464.52, ALogP 3.92, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: HQEGOBBCQUNPMY-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.48, ALogP 2.56, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccccn1)C(=O)NCc1ccccc1)NO
InChIKey: MTUWFVYAAFPXMH-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 4, PSA 120.42, QED 0.26
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccccc1)NO
InChIKey: OMYCWMZHYWUJMH-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.52, ALogP 3.11, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: UCYZKVPQADWDKK-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.5, ALogP 3.05, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): Brc1cccc2[nH]ncc12
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1cccc2[nH]ncc12
InChIKey: CQTGQYVQJOJQCM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Fc1cccc2[nH]ncc12
InChIKey: YTNDJUBXSVSRQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.13, ALogP 1.7, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Ic1cccc2[nH]ncc12
InChIKey: CJQXSPSUIGJNJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 244.03, ALogP 2.17, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Clc1ccc2[nH]ncc2c1
InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Ic1ccc2[nH]ncc2c1
InChIKey: CGCHCLICSHIAAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 244.03, ALogP 2.17, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Brc1ccc2cn[nH]c2c1
InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1ccc2cn[nH]c2c1
InChIKey: VUZQHUVRBPILAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Fc1ccc2cn[nH]c2c1
InChIKey: CFMZDEQEVCDMRN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.13, ALogP 1.7, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Brc1cccc2cn[nH]c12
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Clc1cccc2cn[nH]c12
InChIKey: WIYOYUQVNPTVQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 152.58, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]ncc12
InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): CN(C)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: ZJYDXTPEPDCCRJ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.32, ALogP 3.52, HBA 5, HBD 2, PSA 57.18, QED 0.67
Compound (SMILES): CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: MWCSFYNDOUZTLZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 2.82, HBA 5, HBD 2, PSA 57.18, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against rat neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: YZVGXJBXRGLPRH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 2.85, HBA 6, HBD 2, PSA 66.41, QED 0.62
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1
InChIKey: QMQZDGQMFWZYJI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): N=c1n(CCOc2ccccc2)c2ccccc2n1CCN1CCCCC1
InChIKey: LXXHJSPSMPODIJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.49, ALogP 3.49, HBA 5, HBD 1, PSA 46.18, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to truncated iNOS construct (1-490) by spectral assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccc(Cl)c(Cl)c1
InChIKey: UWYSBMBUXTYGDX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 4.45, HBA 5, HBD 2, PSA 57.18, QED 0.6
Compound (SMILES): N=c1n(CCOCCOCCn2c(=N)n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1
InChIKey: UVXSHNYUJZUHEO-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.7, ALogP 4.99, HBA 8, HBD 2, PSA 85.88, QED 0.2
Compound (SMILES): COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: DCEYALJDOVAYRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.52, ALogP 5.21, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: XLYASTCRGPGRAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: ROYXKWFBXGVHOV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 5.61, HBA 5, HBD 2, PSA 72.06, QED 0.45
Compound (SMILES): COc1cc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: GGSBVDHIZXYUTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.6, ALogP 5.77, HBA 5, HBD 2, PSA 54.99, QED 0.39
Compound (SMILES): COc1cc(N2CC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: KATMSXHFPANAOH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.56, ALogP 4.81, HBA 5, HBD 0, PSA 62.32, QED 0.44
Compound (SMILES): COc1cc(N2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: WTVQMTFZYWXSRS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 0, PSA 71.55, QED 0.4
Compound (SMILES): COc1cc(N2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: SUHIGGGFDFZBGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.56, ALogP 4.81, HBA 5, HBD 0, PSA 62.32, QED 0.44
Compound (SMILES): C/C(=C\COCCCc1ccccc1)CC/C=C(\C)CCCN(C)C
InChIKey: ULIFWRJMAXGXAQ-CZYWBIRRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii oxidosqualene cyclase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.56, ALogP 5.65, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): C/C(=C\COCCCc1cccc2ccccc12)CC/C=C(\C)CCCN(C)C
InChIKey: AMEWYGGTSAELPM-DPUQVZPMSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii oxidosqualene cyclase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.62, ALogP 6.8, HBA 2, HBD 0, PSA 12.47, QED 0.27
Compound (SMILES): COc1cc(N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: ITQZUNFIHYDKTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 487.56, ALogP 4.94, HBA 6, HBD 0, PSA 71.55, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)ccc1OCCN1CCCC1
InChIKey: GCGJCQDSXWRBSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.63, ALogP 6.83, HBA 7, HBD 1, PSA 55.85, QED 0.26
Compound (SMILES): C/C(=C\COCCCc1ccc(-c2ccccc2)cc1)CC/C=C(\C)CCCN(C)C
InChIKey: XHYXYKRRGPOGFO-OICAOKPUSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii oxidosqualene cyclase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.65, ALogP 7.32, HBA 2, HBD 0, PSA 12.47, QED 0.23
Compound (SMILES): CCCCCCOC/C=C(\C)CC/C=C(\C)CCCN(C)C
InChIKey: DYKXYQSMPCJKBO-IRVPIMSSSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii oxidosqualene cyclase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.54, ALogP 5.6, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: YBQBUHQJMXMCKL-BWAHOGKJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.52, ALogP 5.17, HBA 4, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): O=C1N/C(=C\c2ccc(CNC3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: ZCHRZUMAMPGDFF-ITYLOYPMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 5.61, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): O=C1N/C(=C\c2ccc(CNCc3ccccc3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: KJHXABIIBLNPFV-USHMODERSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.55, ALogP 5.87, HBA 4, HBD 2, PSA 70.67, QED 0.25
Compound (SMILES): CN(C)Cc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: GSYASMWTMWAJJZ-KQWNVCNZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.48, ALogP 4.64, HBA 4, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: KEDWKSVZLDLZLH-XHPQRKPJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 5.56, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCCCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: NKIPJOUJGLUDSA-OOAXWGSJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.57, ALogP 5.95, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCOCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: LQNWLKCBKLOFQL-BWAHOGKJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.51, ALogP 4.41, HBA 5, HBD 1, PSA 71.11, QED 0.44
Compound (SMILES): CN(C)CCNCc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: DFQQPSBLXHWXIC-BWAHOGKJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.55, ALogP 4.23, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(/C=C3\NC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)CC1
InChIKey: BEMBVNQBJNMZQM-DIBXZPPDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 496.57, ALogP 4.24, HBA 5, HBD 1, PSA 82.19, QED 0.41
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCN(c4ccccc4)CC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: FYZDOSGFCQEGGC-SXBRIOAWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.63, ALogP 5.9, HBA 5, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: ZVJUIIFILZVRAC-SJIPCVTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.66, ALogP 5.89, HBA 5, HBD 1, PSA 65.12, QED 0.22
Compound (SMILES): O=C1N/C(=C\c2ccc(CN3CCC(O)C3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: JTZCFBVAMKVSBV-XYGWBWBKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 455.51, ALogP 4.14, HBA 5, HBD 2, PSA 82.11, QED 0.43
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CCC(=O)CC(=O)OCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: LFLSVIINNVHTKU-HOTGVXAUSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 66880 nM (pChEMBL 4.170000076293945)
Descriptors: MW 544.36, ALogP 0.11, HBA 8, HBD 5, PSA 202.19, QED 0.15
Compound (SMILES): NC1CN(Cc2ccccc2)CC1c1ccc(Cl)cc1Cl
InChIKey: OHYGBKLWBNYXTE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.25, ALogP 3.92, HBA 2, HBD 1, PSA 29.26, QED 0.93
Compound (SMILES): CC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1
InChIKey: BHZBOQRCKMVOQF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 273.16, ALogP 2.27, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)cc1
InChIKey: XFWVFJXNYYSICX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.32, ALogP 3.42, HBA 3, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): CCNC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1
InChIKey: UHKRQTYPJJOITM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.21, ALogP 2.45, HBA 2, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): NC1CN(C(=O)NCc2cccc(F)c2)CC1c1ccc(Cl)cc1Cl
InChIKey: QNVPHHIXMGIKDT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.27, ALogP 3.77, HBA 2, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CCN(C)C(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1
InChIKey: OZVGISLZEFJBLP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.23, ALogP 2.79, HBA 2, HBD 1, PSA 49.57, QED 0.91
Compound (SMILES): COc1cccc(CN(C)C(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)c1
InChIKey: MUPPANDMUHSZRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.33, ALogP 3.98, HBA 3, HBD 1, PSA 58.8, QED 0.83
Compound (SMILES): CCOC(=O)N1CC(N)C(c2ccc(Cl)cc2Cl)C1
InChIKey: XQTIUFQYVZLZLB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 303.19, ALogP 2.88, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1cccc(COC(=O)N2CC(N)C(c3ccc(Cl)cc3Cl)C2)n1
InChIKey: ITRWVBMTFXLWRQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.28, ALogP 3.76, HBA 4, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): NC1CN(c2ccccc2)CC1c1ccc(Cl)cc1Cl
InChIKey: KQIXDQQTPCBRIX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.22, ALogP 3.92, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC1CN(c2ccccn2)CC1c1ccc(Cl)cc1Cl
InChIKey: ALTLLWMJXRLXSQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.21, ALogP 3.32, HBA 3, HBD 1, PSA 42.15, QED 0.93
Compound (SMILES): NC1CN(c2ncccn2)CC1c1ccc(Cl)cc1Cl
InChIKey: XDFIFHVICUYMGV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.2, ALogP 2.71, HBA 4, HBD 1, PSA 55.04, QED 0.93
Compound (SMILES): COc1ccc(-c2cnc(N3CC(N)C(c4ccc(Cl)cc4Cl)C3)nc2)cc1
InChIKey: MGPCIBLVBGADEC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.32, ALogP 4.39, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): NC1CN(c2nccc(-c3ccccc3)n2)CC1c1ccc(Cl)cc1Cl
InChIKey: ANEZVMLVQSLOFS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.3, ALogP 4.38, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): NC1CN(c2nccc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl
InChIKey: ISIAZPQCRKPGLU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.33, ALogP 4.44, HBA 5, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): NC1CN(c2ccnc(-c3ccsc3)n2)CC1c1ccc(Cl)cc1Cl
InChIKey: PJWKDMOHPZSOHK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.33, ALogP 4.44, HBA 5, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(Cl)cc1Cl
InChIKey: XNMANXSJGMEZSD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.33, ALogP 4.44, HBA 5, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1ccc(F)cc1Cl
InChIKey: NPRMBEFOHOIZLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.87, ALogP 3.93, HBA 5, HBD 1, PSA 55.04, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)NCc2ccccc21
InChIKey: GMBOLUSXSNCWAM-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.43, ALogP 1.35, HBA 4, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: NGZPRNFFVBQJTM-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.41, ALogP 1.68, HBA 4, HBD 2, PSA 90.87, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: NREBCIBKLHCKRT-YTJLLHSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.42, ALogP 1.54, HBA 4, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: YRNULWHSWZKWLM-YTJLLHSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.42, ALogP 1.54, HBA 4, HBD 2, PSA 90.87, QED 0.8
Compound (SMILES): C[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: TYVIBVCYDWBTNJ-YTJLLHSVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.88, ALogP 2.05, HBA 4, HBD 2, PSA 90.87, QED 0.79
Compound (SMILES): C[C@H](NC(=O)Cc1cccnc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: VAYYYCIYWDRNOL-FVRDMJKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.42, ALogP 0.79, HBA 5, HBD 2, PSA 103.76, QED 0.8
Compound (SMILES): C[C@H](NC(=O)CC1CCCCC1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: NWBDPXHIXGJCBK-KTQQKIMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.48, ALogP 2.12, HBA 4, HBD 2, PSA 90.87, QED 0.81
Compound (SMILES): C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: DFRGCSQJKLQXGZ-GZWBLTSWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.49, ALogP 2.55, HBA 4, HBD 2, PSA 90.87, QED 0.65
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1Cl
InChIKey: QWUWSZCVPDEKJJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.86, ALogP 4.07, HBA 5, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cc1cccs1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: DVNZULBMBBBODA-WHUIICBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.46, ALogP 1.46, HBA 5, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: OHOPDRRPSWGLIL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: WXNZGOAMVLZAKR-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 384.44, ALogP 3.6, HBA 6, HBD 3, PSA 107.97, QED 0.45
Compound (SMILES): NC1CN(c2cc(-c3ccccc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: VMMSXEPJIRGODV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): O=C(O)CSc1nc2ccccc2[nH]1
InChIKey: UYNVBLJQBCTRKV-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 208.24, ALogP 1.74, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: ZEAKWWWXCZMODH-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 194.22, ALogP 1.58, HBA 4, HBD 2, PSA 76.21, QED 0.72
Compound (SMILES): N#Cc1ccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc2c1
InChIKey: GLWBDQNDKZJSLI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.39, ALogP 3.37, HBA 5, HBD 3, PSA 106.49, QED 0.53
Compound (SMILES): C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: RDTOJLGEUDKAOF-WHUIICBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.46, ALogP 1.46, HBA 5, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): C[C@H](NC(=O)Cc1ccco1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: XDRPGJMGXGKWMV-WHUIICBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.39, ALogP 0.99, HBA 5, HBD 2, PSA 104.01, QED 0.82
Compound (SMILES): C[C@H](NC(=O)C(=O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: JWYZOQCZGXINDA-PIJUOJQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.4, ALogP 1.32, HBA 5, HBD 2, PSA 107.94, QED 0.55
Compound (SMILES): CC(C)N1N=Cc2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)C1=O
InChIKey: SHAVRERCIGSECC-YXWRBFHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.47, ALogP 2.45, HBA 4, HBD 2, PSA 90.87, QED 0.72
Compound (SMILES): CC1=NN(C)C(=O)C(NC(=O)[C@H](C)NC(=O)Cc2cc(F)cc(F)c2)c2ccccc21
InChIKey: KZFAJIUORWGIKB-SZQRVLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.44, ALogP 2.07, HBA 4, HBD 2, PSA 90.87, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-ABRORHJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): CC1=NN(C)C(=O)C(NC(=O)[C@H](C)NC(=O)Cc2ccoc2)c2ccccc21
InChIKey: LHXZVZVBMWAIBJ-FVRDMJKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.42, ALogP 1.38, HBA 5, HBD 2, PSA 104.01, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIKey: KAZMQKPLIPWQNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Jnk2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.73, ALogP 7.17, HBA 6, HBD 2, PSA 84.31, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: FFHJMTQXXIYCKU-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.49, ALogP 2.7, HBA 4, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by tight binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3ccc(C(=O)O)cc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: UTUXDZDQMXRVHI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: LUCRWOVIRFVMSM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.46, ALogP 3.19, HBA 5, HBD 1, PSA 75.35, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccccc1C1=CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIKey: IDPQJBRATBKSKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.56, ALogP 4.12, HBA 6, HBD 2, PSA 107.08, QED 0.51
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by tight binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIKey: WWXSXVGKOQSOQE-IYARVYRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.58, ALogP 4.21, HBA 6, HBD 2, PSA 107.08, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1[C@H]1CC[C@@H](NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIKey: WWXSXVGKOQSOQE-HDICACEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.58, ALogP 4.21, HBA 6, HBD 2, PSA 107.08, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by tight binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIKey: FTPSVXUIIJXBJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 521.57, ALogP 3.15, HBA 7, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: UBXGPYOGZWQEDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.46, ALogP 3.03, HBA 6, HBD 1, PSA 89.18, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by tight binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1
InChIKey: HADDJWUKDPCVQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 548.55, ALogP 3.42, HBA 9, HBD 2, PSA 136.35, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1=O
InChIKey: PCXZXBSEQRZTCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 562.53, ALogP 2.94, HBA 9, HBD 2, PSA 153.42, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3S(C)(=O)=O)CC2)cc1
InChIKey: MJEWRMPWUXPMDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.55, ALogP 3.7, HBA 7, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12
InChIKey: PSPGVVDGXOYNRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 553.59, ALogP 4.61, HBA 8, HBD 2, PSA 105.45, QED 0.36
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCC[C@H]4O)CC3)cc12
InChIKey: IYCGPDFYFRTXIV-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 569.59, ALogP 3.93, HBA 9, HBD 3, PSA 125.68, QED 0.32
Compound (SMILES): CNCc1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1
InChIKey: JNNNQOVXXHMSBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 513.52, ALogP 3.73, HBA 8, HBD 3, PSA 114.24, QED 0.36
Compound (SMILES): CCN(C)Cc1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1
InChIKey: AKDHCBCCGAELNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.58, ALogP 4.47, HBA 8, HBD 2, PSA 105.45, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)CC1
InChIKey: WDSKYLNBSGAMDR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 521.57, ALogP 3.15, HBA 7, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: XFMNJQXJJFEFMB-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.5, ALogP 2.56, HBA 4, HBD 2, PSA 90.87, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: RAVLPHDSDGIBTK-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.5, ALogP 2.56, HBA 4, HBD 2, PSA 90.87, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1F)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: OOBIJSQKFMWPBV-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.5, ALogP 2.56, HBA 4, HBD 2, PSA 90.87, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: FJLCFJOFTFRWRX-LROBGIAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.54, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: FQJSJLGCMZSZQJ-LROBGIAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.54, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCCC1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: JHTLAAWJQMVUGR-AIBWNMTMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.56, ALogP 3.15, HBA 4, HBD 2, PSA 90.87, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: FFKAEWHVIHHSLK-SIGULFFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.51, ALogP 1.91, HBA 5, HBD 3, PSA 111.1, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
InChIKey: FFKAEWHVIHHSLK-YSTUSHMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.51, ALogP 1.91, HBA 5, HBD 3, PSA 111.1, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-NBHSMZAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66