lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)NCC1CC1)c1ccccc1
InChIKey: AYAMQIMUPOXSKE-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 601.63, ALogP 6.63, HBA 4, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)[nH]c2c1
InChIKey: UMAAJZWIMZYNQE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.44, ALogP 3.83, HBA 4, HBD 2, PSA 70.35, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(C)ccc4[nH]3)cc2c1
InChIKey: ABQGCWNEYZRYSY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)CC4CCCCC4)CC3)CC2)c1
InChIKey: KSDUDINTMMXLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.69, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: AVPJXROCPJGJBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: XROIFKGGWPRMAM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.95, ALogP 4.97, HBA 4, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): CCCCCNC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: TUNCEYFRHAURAU-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.54, ALogP 5.54, HBA 3, HBD 4, PSA 90.04, QED 0.28
Compound (SMILES): O=C(NCCc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: DYCQCODPYFFXEG-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.55, ALogP 5.6, HBA 3, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCN2CCN(C)CC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: NUKCQDDVORQLDB-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 706.46, ALogP 6.11, HBA 5, HBD 1, PSA 73.12, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(C)cc4[nH]3)cc2c1
InChIKey: QXSIQVZHEWNALE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)C(C)C)CC3)CC2)c1
InChIKey: IKQRMTVLIXROJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.6, ALogP 2.22, HBA 5, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: AEOYTBFWYXDAMX-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.44, ALogP 2.76, HBA 5, HBD 7, PSA 174.13, QED 0.2
Compound (SMILES): NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: LMPLONXZQILWNS-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.4, ALogP 3.72, HBA 3, HBD 4, PSA 104.03, QED 0.45
Compound (SMILES): O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: UGSQHSFDWPZTQE-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.58, ALogP 5.66, HBA 4, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): COc1cccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)c1
InChIKey: DZYPSVTZKKZHTK-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 464.53, ALogP 5.88, HBA 4, HBD 4, PSA 99.27, QED 0.25
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccccc1
InChIKey: BQGPTNJEHZTGRZ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.5, ALogP 5.88, HBA 3, HBD 4, PSA 90.04, QED 0.28
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccccc1F
InChIKey: QZKXIAUYGVWANJ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.49, ALogP 6.01, HBA 3, HBD 4, PSA 90.04, QED 0.26
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: SAGXSWWCECPDLO-DXPJPUQTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 666.34, ALogP 6.73, HBA 4, HBD 2, PSA 103.94, QED 0.16
Compound (SMILES): COCCNc1nc(-c2ccc(C(C)=O)s2)nc2c1ncn2C(C)C
InChIKey: NGDPEZQIMUFAOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.46, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccccc1Cl
InChIKey: YXMSVWJXKXWNKV-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.94, ALogP 6.53, HBA 3, HBD 4, PSA 90.04, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)cc1
InChIKey: DDWTXFIEPNXZTA-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.53, ALogP 5.88, HBA 4, HBD 4, PSA 99.27, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)c(OC)c1
InChIKey: WFMWDGGQDMDLHZ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.55, ALogP 5.89, HBA 5, HBD 4, PSA 108.5, QED 0.23
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DHLFJZAIZCMWEO-JDGFICQVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin like activity of proteasome
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 551.75, ALogP 3.95, HBA 6, HBD 3, PSA 130.67, QED 0.3
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)c1
InChIKey: ASLYBIVLEQEAAE-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.54, ALogP 6.08, HBA 4, HBD 4, PSA 107.11, QED 0.22
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: VLOPNYYNACVDTC-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 651.33, ALogP 7.14, HBA 3, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: YZUBURSBNFMLPN-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 464.53, ALogP 5.88, HBA 4, HBD 4, PSA 99.27, QED 0.25
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(O)c1ccccc1
InChIKey: WBNALPRJYICFIM-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.51, ALogP 4.9, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)N(O)Cc1ccccc1
InChIKey: CFODRTQCKKYLGR-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.53, ALogP 5.66, HBA 4, HBD 4, PSA 101.48, QED 0.19
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1ccccc1-2
InChIKey: BJVFIVCGBOFSNC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 267.35, ALogP 4.16, HBA 3, HBD 1, PSA 25.16, QED 0.66
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CSc1ccccc1-3
InChIKey: BVGUKMAMOJMOFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.33, ALogP 4.15, HBA 2, HBD 2, PSA 36.02, QED 0.63
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: ATPRYWVAPFXDLB-WINIVTDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 664.37, ALogP 6.22, HBA 4, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(CO)c1ccccc1
InChIKey: NSGWHFJPPBUEBV-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.54, ALogP 4.95, HBA 4, HBD 4, PSA 98.24, QED 0.27
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)C(CO)c1cccnc1
InChIKey: SKNZZOLATVKOMJ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.53, ALogP 4.34, HBA 5, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): O=C1NC(=S)SC1Cc1cc(Br)ccc1OCc1ccccc1
InChIKey: NOUDHSTXXXQQPP-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.34, ALogP 4.09, HBA 4, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ITGLUGRZGQQRKU-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 599.65, ALogP 6.79, HBA 3, HBD 2, PSA 78.51, QED 0.23
Compound (SMILES): O=C(N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MWNNCFMBOWEHQN-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 11.78 nM (pChEMBL 7.929999828338623)
Descriptors: MW 601.62, ALogP 5.63, HBA 4, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CCn1c2c(c3cc(O)ccc31)CSc1ccccc1-2
InChIKey: ZUESSZWIIWTSFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.38, ALogP 4.64, HBA 3, HBD 1, PSA 25.16, QED 0.7
Compound (SMILES): Cn1c2c(c3ccc(O)cc31)C(C)(C)Sc1cc(O)ccc1-2
InChIKey: GEZZUFGGOBWPET-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.41, ALogP 4.6, HBA 4, HBD 2, PSA 45.39, QED 0.64
Compound (SMILES): Cn1c2c(c3ccc(O)cc31)CCc1ccccc1-2
InChIKey: MZXLONQJNNQZJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 249.31, ALogP 3.65, HBA 2, HBD 1, PSA 25.16, QED 0.65
Compound (SMILES): O=C(N[C@H](C(=O)NCC1CC1)c1ccccc1)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WLMCQSSLYMLSFF-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 16.94 nM (pChEMBL 7.769999980926514)
Descriptors: MW 585.63, ALogP 6.3, HBA 3, HBD 3, PSA 87.3, QED 0.2
Compound (SMILES): CC(=O)n1c2c(c3cc(O)ccc31)CSc1ccccc1-2
InChIKey: NRIWHWOWZHTVRA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.36, ALogP 4.28, HBA 4, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)Cc6nonc6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: PVMMAUQTRBJOMP-UTKTYEEZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.69, ALogP 6.97, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: VZRIIPWYZCJJHH-RVEVILKZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.71, ALogP 6.67, HBA 4, HBD 3, PSA 90.12, QED 0.22
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIKey: PFDCZIPJIXGTEQ-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 633.69, ALogP 6.43, HBA 5, HBD 2, PSA 87.74, QED 0.21
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)NCC1CC1)c1ccccc1
InChIKey: LZARUEIWQJKNIW-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 69.84 nM (pChEMBL 7.159999847412109)
Descriptors: MW 617.69, ALogP 7.1, HBA 4, HBD 3, PSA 87.3, QED 0.16
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIKey: PIWBZSASXUKIOO-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 644.65, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)NCC1CC1)c1ccccc1
InChIKey: DWQRCUAXZBMWGR-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 628.65, ALogP 5.74, HBA 4, HBD 4, PSA 116.4, QED 0.17
Compound (SMILES): Cn1c2c(c3ccc(O)cc31)CCCc1ccccc1-2
InChIKey: LGQASALZGMUVJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 263.34, ALogP 4.04, HBA 2, HBD 1, PSA 25.16, QED 0.65
Compound (SMILES): Cn1c2c(c3ccc(O)cc31)CCSc1ccccc1-2
InChIKey: MYTWZEUCXJEBME-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.38, ALogP 4.2, HBA 3, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(C(=O)CN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MXKBVDBQOKHFMA-CLYVBNDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 678.35, ALogP 5.75, HBA 5, HBD 0, PSA 70.16, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: FXDOOWLBUJULIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.93, ALogP 4.94, HBA 3, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c([S+]([O-])Cc3ccccc3)cccc21
InChIKey: YXACEIROLMUHRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 492.04, ALogP 6.55, HBA 3, HBD 1, PSA 65.29, QED 0.3
Compound (SMILES): O=C(N[C@H](C(=O)NCC1CC1)c1ccccc1)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DJPNRQAVBAIZPS-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 563.62, ALogP 5.61, HBA 3, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: VUQVGJNKHHADKH-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 76.52 nM (pChEMBL 7.119999885559082)
Descriptors: MW 613.68, ALogP 6.74, HBA 3, HBD 1, PSA 69.72, QED 0.24
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(CCF)ccc3n2)cc1
InChIKey: UJLJANIZEPZRJW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 283.35, ALogP 3.58, HBA 3, HBD 0, PSA 20.54, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
InChIKey: HFEFFYLNWHUHTO-PGUFJCEWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.79, ALogP 7.89, HBA 8, HBD 0, PSA 83.53, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
InChIKey: HFEFFYLNWHUHTO-DHUJRADRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.79, ALogP 7.89, HBA 8, HBD 0, PSA 83.53, QED 0.19
Compound (SMILES): COC(=O)C1=C(N(C)C)C2c3ccccc3SC12C(=O)OC
InChIKey: OCBBTYWXJVSJMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.38, ALogP 1.79, HBA 6, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIKey: OKONXEMKRUEWBR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.94, ALogP 4.64, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: BCFNIKDKIBXOIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.91, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(CCCF)ccc3n2)cc1
InChIKey: WUFMXZZCSBUBIT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 297.38, ALogP 3.97, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): COc1ccc2c(c1)SCc1c-2n(C)c2ccc(O)cc12
InChIKey: GQXGANPOBPDRHE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.38, ALogP 4.17, HBA 4, HBD 1, PSA 34.39, QED 0.73
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCC[C@H]1CN1CCCC1
InChIKey: SUZLPKQQBNRLRA-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.45, ALogP 3.6, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: HXVOFUQMHSVCKK-DHUJRADRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 667.75, ALogP 8.23, HBA 4, HBD 2, PSA 78.51, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: UWDSSSMLMCRRND-DHUJRADRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 678.71, ALogP 6.87, HBA 4, HBD 3, PSA 107.61, QED 0.14
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCCC1)c1ccccc1
InChIKey: UUILTKDSJRQYFN-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 628.65, ALogP 5.83, HBA 4, HBD 3, PSA 107.61, QED 0.22
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: MYFNKFATHKWVHY-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 579.66, ALogP 6.34, HBA 3, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(C(=O)CN2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: VIJXNUYNRMFKPQ-CRYYWNKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 692.39, ALogP 4.9, HBA 6, HBD 2, PSA 98.98, QED 0.29
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-DFHRPNOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): O=C(O)c1ccc(OC/C=C/Cn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: OMEQYHBVTVBHHD-BQYQJAHWSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.5, ALogP 3.77, HBA 7, HBD 1, PSA 103.67, QED 0.35
Compound (SMILES): O=C(O)c1ccc(OCC#CCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: SBFVWWACEPTXMV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.48, ALogP 3.22, HBA 7, HBD 1, PSA 103.67, QED 0.4
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: CXQUOFVDYCOSEZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.91, ALogP 4.96, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CNC(=O)C1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: JOYHHGJMDFDTHQ-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 303.37, ALogP 0.04, HBA 5, HBD 2, PSA 109.02, QED 0.76
Compound (SMILES): COC(=O)C1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: ROLRXEMMRMHTGC-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 304.35, ALogP 0.47, HBA 6, HBD 1, PSA 106.22, QED 0.76
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CCO)CCCC1
InChIKey: XMGOKUGTMOXDAB-BETUJISGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 290.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.15, QED 0.78
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZSRWPJXXLWJJSG-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 563.62, ALogP 5.7, HBA 3, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIKey: DWUCUTJBFNCJRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIKey: ZOKYIFYCPTXDCW-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): CC(C)COCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: QJKPBHTVAJSSRZ-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.45, ALogP 1.97, HBA 5, HBD 1, PSA 89.15, QED 0.77
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(COC2CCCCC2)CCCC1
InChIKey: YSLNWFJIYMCMLL-CALCHBBNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.49, ALogP 2.64, HBA 5, HBD 1, PSA 89.15, QED 0.79
Compound (SMILES): COCCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: RHAQGXZWDJGEEV-OKILXGFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.39, ALogP 1.33, HBA 5, HBD 1, PSA 89.15, QED 0.8
Compound (SMILES): CCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: KHJGKHYVRFFVGL-GASCZTMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 318.42, ALogP 1.72, HBA 5, HBD 1, PSA 89.15, QED 0.72
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12
InChIKey: XPUUSHNCNMQACG-DHIUTWEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.59, ALogP 2.42, HBA 5, HBD 3, PSA 104.89, QED 0.58
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCC[C@H]1CN1CCCC1
InChIKey: VMKCHYACDWQJDE-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.9, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2o1)N1CCC[C@H]1CN1CCCC1
InChIKey: YDNJJJZGRLGNDI-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.83, ALogP 3.79, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: HXWDONFZGUZRTN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 278.29, ALogP 4.02, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(C)cccc4[nH]3)cc2c1
InChIKey: TULGYMNEQDDQEZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: DXPKEVJIZJQCLD-GASCZTMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 344.46, ALogP 2.3, HBA 5, HBD 1, PSA 96.99, QED 0.83
Compound (SMILES): O=C(c1cc2cc(C(F)(F)F)ccc2o1)N1CCC[C@H]1CN1CCCC1
InChIKey: BRBWJRMSGBCHFP-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.38, ALogP 4.15, HBA 3, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): O=C(c1cc2cc(C(F)(F)F)ccc2o1)N1CCC[C@H]1CN1CCCCC1
InChIKey: NFFSAYCUJYADQX-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.41, ALogP 4.54, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): C=Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: ULDCYYUWMNGYMB-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.52, ALogP 5.37, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: ZISFYLSXHJJWFZ-DEOSSOPVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.54, ALogP 5.99, HBA 5, HBD 2, PSA 89.96, QED 0.31
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: WLJNONUDPIMAJC-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.56, ALogP 5.79, HBA 5, HBD 2, PSA 89.71, QED 0.31
Compound (SMILES): CC#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: JDRVIQDEIGTXLO-DEOSSOPVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.53, ALogP 5.1, HBA 4, HBD 2, PSA 76.82, QED 0.37
Compound (SMILES): CCC(Oc1ccc(C2(c3ccc(OC(CC)C(=O)O)c(C)c3)CCCCC2)cc1C)C(=O)O
InChIKey: JYKLOADJOATWHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by transactivation of TK-MH100x4-LUC reporter gene in HEK293 cells
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.59, ALogP 6.04, HBA 4, HBD 2, PSA 93.06, QED 0.44
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)cc12
InChIKey: QAKBRLMMNDWGCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.51, ALogP 5.05, HBA 3, HBD 2, PSA 61.12, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)[nH]c2c1
InChIKey: AJFDNDHEMZTZEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 2, PSA 70.35, QED 0.43
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: XPBYNTVKVYATHN-MHZLTWQESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.58, ALogP 6.39, HBA 4, HBD 2, PSA 76.82, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=C(CCc2ccc(F)cc2F)CC1
InChIKey: SMWLFHWQLUJVNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.42, ALogP 4.06, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC2(C3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21
InChIKey: RFBJOFDVZVAQMZ-CTLOQAHHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 522.57, ALogP 2.72, HBA 5, HBD 4, PSA 132, QED 0.39
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXTGDADPVWGFHK-SANMLTNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.58, ALogP 4.45, HBA 5, HBD 2, PSA 102.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: DTYAISJWGQJWJI-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 726.47, ALogP 5.28, HBA 7, HBD 3, PSA 114.17, QED 0.25
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): CCN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SSWCBXZFRVUVJD-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.64, ALogP 4.44, HBA 4, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: DPKUUAZWPCGLJU-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.63, ALogP 5.02, HBA 4, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 469.67, ALogP 6.6, HBA 3, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57