lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: UKTPYPTWWZETGI-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 515.55, ALogP 1.91, HBA 6, HBD 2, PSA 114.77, QED 0.48
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C(N)=O)CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: DLTQLMLJNKCBBV-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.56, ALogP 0.87, HBA 6, HBD 3, PSA 134.07, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(F)cc4O)nc3)NC(=O)NC1=O)C2
InChIKey: OYSREZWFLMTDOM-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 9459 nM (pChEMBL 5.019999980926514)
Descriptors: MW 486.46, ALogP 2.19, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)NC5(CC5)C4=O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: LYGXFMJLULPLBO-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 535.46, ALogP 1.15, HBA 6, HBD 3, PSA 137.15, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccc4c3CCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: HQGDNERWBAPNFB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CCN1CCN(C(=O)C2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1
InChIKey: PMXSSNJPHGKQIW-CXMIBLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 598.66, ALogP 0.8, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4n[nH]c(=O)n4C4CCN(C)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: ZFULWCJCMWQZEQ-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 586.61, ALogP 0.5, HBA 10, HBD 3, PSA 163.78, QED 0.28
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: HEFRSJYQVAKNAZ-WPNNEGNSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 598.66, ALogP 0.94, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: YXXWEEAKJZRXJL-GJQLDDCUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.56, ALogP 1.05, HBA 6, HBD 3, PSA 137.15, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: HPEOJGLCIZIGJQ-CXMIBLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 616.65, ALogP 1.08, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: IACOVDKKTCMMGQ-NORZDRCHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 559.55, ALogP 1.19, HBA 6, HBD 3, PSA 137.15, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: GLMVHKDHYPQGMA-LDCRUHPQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 584.63, ALogP 0.55, HBA 7, HBD 2, PSA 131.6, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4(C(=O)O)C(C)(C)O)nc3)NC(=O)NC1=O)C2
InChIKey: NFTZFUZHJUXHQR-QXPUDEPPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 561.55, ALogP 0.4, HBA 8, HBD 4, PSA 178.47, QED 0.29
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: VEBZJOJBQZPEIO-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.55, ALogP 1.1, HBA 7, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: OMKVYAUUSVBLPP-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.56, ALogP 0.96, HBA 7, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NC(=O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: RHFKYNSMBHVYRH-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.57, ALogP 1.56, HBA 6, HBD 3, PSA 120.08, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: LSNWVSIFUCSPGI-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2961 nM (pChEMBL 5.53000020980835)
Descriptors: MW 532.56, ALogP 0.07, HBA 8, HBD 2, PSA 133.41, QED 0.41
Compound (SMILES): CCN1CCN(C(=O)c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: HTRUIAPEJOFNMQ-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.58, ALogP 0.46, HBA 8, HBD 2, PSA 133.41, QED 0.39
Compound (SMILES): CCNc1nnc(-c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)o1
InChIKey: ZBHVIEDBNRUBOM-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 517.5, ALogP 1.17, HBA 10, HBD 3, PSA 160.81, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cn[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: LZYIDYXVYYUPQS-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.43, ALogP 0.15, HBA 7, HBD 3, PSA 138.42, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(C)n[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: QPHZEBMMVJBDRZ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.46, ALogP 0.46, HBA 7, HBD 3, PSA 138.42, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(-c5cccnc5)n[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: MDQWZWSMKPNPNC-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 535.52, ALogP 1.22, HBA 8, HBD 3, PSA 151.31, QED 0.26
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: RKRZFMWPVKNRPF-AJLMHGPESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 629.67, ALogP 0.34, HBA 9, HBD 2, PSA 153.72, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C=O)NC(=O)NC1=O)C2
InChIKey: CEYGEGGSWNVPPZ-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.39, ALogP 1.09, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nnc(N)o4)cc3)NC(=O)NC1=O)C2
InChIKey: VUPOFUMNCVYNKF-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.43, ALogP 0.91, HBA 8, HBD 3, PSA 152.68, QED 0.39
Compound (SMILES): CCNc1nnc(-c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)o1
InChIKey: QIIFEWKYNUTMQJ-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.49, ALogP 1.76, HBA 8, HBD 3, PSA 138.69, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N)ccc3O)NC(=O)NC1=O)C2
InChIKey: FMOVYXGCLYORLQ-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.39, ALogP -0.04, HBA 7, HBD 4, PSA 146.88, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(O)c4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: MGXAFBGHCJUHMC-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 9906 nM (pChEMBL 5)
Descriptors: MW 498.5, ALogP 2.06, HBA 7, HBD 3, PSA 130.09, QED 0.36
Compound (SMILES): CCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1
InChIKey: XWBPFOWMRFEXOS-BQUQIILOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.6, ALogP 0.46, HBA 9, HBD 3, PSA 148.93, QED 0.11
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)NC1=O)C2
InChIKey: YBXAPBCXGHVKOC-NPRFROTHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 611.62, ALogP 1.06, HBA 12, HBD 2, PSA 171.55, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@@H](O)CC4=O)ccc3OC)NC(=O)NC1=O)C2
InChIKey: RRQAZVHTWDKNLU-ODCWNRFASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 837.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 505.49, ALogP -0.22, HBA 8, HBD 3, PSA 150.4, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4CO)ccc3OC)NC(=O)NC1=O)C2
InChIKey: CWPBQRYUCKYTPW-YHAMSUFESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 519.51, ALogP 0.17, HBA 8, HBD 3, PSA 150.4, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@H](O)CC4=O)ccc3OC)NC(=O)NC1=O)C2
InChIKey: RRQAZVHTWDKNLU-SGANQWHYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 505.49, ALogP -0.22, HBA 8, HBD 3, PSA 150.4, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CCC4C)ccc3OC)NC(=O)NC1=O)C2
InChIKey: MRABGDUHHKEVMA-LYGOMILNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 9537.2 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.52, ALogP 1.2, HBA 7, HBD 2, PSA 130.17, QED 0.46
Compound (SMILES): COCCN1CCN(c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: ACOGEAXTLFMFSL-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 5710.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 548.6, ALogP 0.45, HBA 9, HBD 2, PSA 125.57, QED 0.36
Compound (SMILES): COc1ccc(N2CCC2=O)nc1C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O
InChIKey: NBQYXQTUXNEFTJ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 493.45, ALogP 0.56, HBA 7, HBD 2, PSA 130.17, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)nc3)NC(=O)NC1=O)C2
InChIKey: LZGXRCVRZKUPAC-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.51, ALogP 1.67, HBA 6, HBD 2, PSA 103.87, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: YVPQHHKFAHQQFY-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 527.54, ALogP 1.21, HBA 9, HBD 2, PSA 138.88, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CCNCC5)nc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: LQDVPSDWUMXYTM-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 567.61, ALogP 1.16, HBA 9, HBD 3, PSA 138.02, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: BXMUWDBSIJWNKS-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 7043 nM (pChEMBL 5.150000095367432)
Descriptors: MW 601.64, ALogP 1.79, HBA 8, HBD 3, PSA 156.03, QED 0.26
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1
InChIKey: PXGXYAACUCACLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.55, ALogP 4.78, HBA 4, HBD 3, PSA 89.87, QED 0.15
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccccc1F)c1ccccc1F
InChIKey: XXYGJEOSLKEYKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 496.55, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccc1F)c1ccccc1F
InChIKey: PSHNWWBJXFQVNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.58, ALogP 5.43, HBA 4, HBD 2, PSA 78.87, QED 0.15
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIKey: HVADYLZKKIMJME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 518.51, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.1
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1
InChIKey: AKAQIBHYTWPOBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.53, ALogP 5.06, HBA 4, HBD 3, PSA 89.87, QED 0.11
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: CTYDTYDAFZRHDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.53, ALogP 5.37, HBA 4, HBD 3, PSA 87.66, QED 0.1
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: HYCMHEHTQWMTJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 546.56, ALogP 5.71, HBA 4, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)NO
InChIKey: LWVOUTJHSOJRLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.51, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.1
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1
InChIKey: FUZRYYGVCHLUJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 532.53, ALogP 5.06, HBA 4, HBD 3, PSA 89.87, QED 0.11
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: XMVMDNMZOYIMDX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.53, ALogP 5.37, HBA 4, HBD 3, PSA 87.66, QED 0.1
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: VOKBKLDMAUNMAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 546.56, ALogP 5.71, HBA 4, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): Cc1cc(F)ccc1C(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(F)cc1C
InChIKey: LQGNYHYDYAWRAO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.58, ALogP 5.05, HBA 4, HBD 4, PSA 98.66, QED 0.13
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1C)c1ccc(F)cc1C
InChIKey: HOZJFPBDJRYGNP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 524.61, ALogP 5.71, HBA 4, HBD 3, PSA 87.66, QED 0.12
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2)c2ccccn2)cc1)NO
InChIKey: LSXWQXSAGXJKMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.53, ALogP 3.69, HBA 5, HBD 4, PSA 111.55, QED 0.2
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2)c2ccccn2)cc1
InChIKey: DLGFEVSOZNKXJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.55, ALogP 4.03, HBA 5, HBD 3, PSA 102.76, QED 0.22
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: YRHJCHAZHFXBBF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.55, ALogP 4.34, HBA 5, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: QUGNTSVOMDFLFY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.58, ALogP 4.69, HBA 5, HBD 2, PSA 91.76, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2nccs2)c2nccs2)cc1)NO
InChIKey: BROBOEPOZIITSK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.58, ALogP 3.07, HBA 8, HBD 4, PSA 124.44, QED 0.2
Compound (SMILES): O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1)NO
InChIKey: LLMKLJYVKDDDFV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: PUNGPNWMLLKILJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.55, ALogP 4.78, HBA 4, HBD 3, PSA 89.87, QED 0.15
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2)C(F)(F)F)cc1)NO
InChIKey: PJRCWIUIGQCQES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.44, ALogP 3.81, HBA 4, HBD 4, PSA 98.66, QED 0.19
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)C(F)(F)F
InChIKey: BMKKVAXKPSWHHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.46, ALogP 4.46, HBA 4, HBD 3, PSA 87.66, QED 0.2
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cc1)NO
InChIKey: ABGCEFDJNXIKQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.5, ALogP 4.07, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO
InChIKey: CURWPFBNTHXHSD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 1.79, HBA 7, HBD 4, PSA 127.68, QED 0.24
Compound (SMILES): O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccccn2)c2ccccn2)c1)NO
InChIKey: ZTRSXNAGKPRTCP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.52, ALogP 2.95, HBA 6, HBD 4, PSA 124.44, QED 0.2
Compound (SMILES): COC(c1cccc(C(=O)NCCCCCCC(=O)NO)c1)(c1ccccn1)c1ccccn1
InChIKey: XIZTTYRAACRRHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.55, ALogP 3.6, HBA 6, HBD 3, PSA 113.44, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: NNSZWLSWUJJUNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.63, ALogP 3.86, HBA 5, HBD 4, PSA 118.97, QED 0.13
Compound (SMILES): CN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)c1
InChIKey: PCSONGOQRPCZOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.63, ALogP 3.86, HBA 5, HBD 4, PSA 118.97, QED 0.13
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1)NO
InChIKey: ITCJOGPZBYEIPY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.49, ALogP 4.41, HBA 6, HBD 3, PSA 107.45, QED 0.22