lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)nc3c2)c1F
InChIKey: ICKYGXBLGOQLQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.49, ALogP 5.33, HBA 5, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(OC(F)(F)F)cc4)nc3c2)c1F
InChIKey: SJFJIQHFVSHARS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.49, ALogP 5.21, HBA 6, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(C#N)cc4)nc3c2)c1F
InChIKey: YMQFBHGWZHPVEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.5, ALogP 4.18, HBA 6, HBD 3, PSA 140.63, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc3c2)c1F
InChIKey: GYTYZVNVNJSRRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 549.58, ALogP 3.71, HBA 7, HBD 3, PSA 150.98, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OC)c4)nc3c2)c1F
InChIKey: BDZHMUCGTJCJSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.52, ALogP 4.32, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(C(F)(F)F)c4)nc3c2)c1F
InChIKey: XYGOORIUFIDMLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 539.49, ALogP 5.33, HBA 5, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccncc4)nc3c2)c1F
InChIKey: MKFALEHERVWGAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.48, ALogP 3.7, HBA 6, HBD 3, PSA 129.73, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccnc4)nc3c2)c1F
InChIKey: BGEHICVOCVZDFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.48, ALogP 3.7, HBA 6, HBD 3, PSA 129.73, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4F)nc3c2)c1F
InChIKey: FKGIIEGZBPZQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Cl)nc3c2)c1F
InChIKey: LYHREBSMJYKING-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Br)nc3c2)c1F
InChIKey: IBQRRPBHCPRUEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)c(F)c4)nc3c2)c1F
InChIKey: VAOXRZSJXYKAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 507.47, ALogP 4.59, HBA 5, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)c(Cl)c4)nc3c2)c1F
InChIKey: GKQHAHJCZUMIJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 540.38, ALogP 5.61, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Br)cc4)nc3c2)c1F
InChIKey: PSMDMBRYXFYWDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(F)c4)nc3c2)c1F
InChIKey: ZBKPMNHXDDQISP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Cl)c4)nc3c2)c1F
InChIKey: KXJWYIDDHLEUGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Br)c4)nc3c2)c1F
InChIKey: WFMYBODJPBDGBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 550.39, ALogP 5.07, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)cc4)nc3c2)c1F
InChIKey: WAHIGHXXDPPBIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.93, ALogP 4.96, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)cc4)cc3c2)c1F
InChIKey: ZCOVYZWHPVVOJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.95, ALogP 5.57, HBA 4, HBD 3, PSA 103.95, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(Cl)cc4)nn3c2)c1F
InChIKey: AUAASSAIAFFIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.93, ALogP 4.73, HBA 6, HBD 2, PSA 105.46, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCNCC4)nc3c2)c1F
InChIKey: SXCPLHGADRFJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.11, HBA 6, HBD 4, PSA 128.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCCNC4)nc3c2)c1F
InChIKey: HNZJXZRKSLJHCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.11, HBA 6, HBD 4, PSA 128.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4)nc3c2)c1F
InChIKey: KDQSGILOUJHVKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.49, ALogP 4.31, HBA 5, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(CN2CCC(c3ccc(OC)c(NC(=O)c4cnccn4)c3)CC2)cc1
InChIKey: TYLWQVNABXQUNI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 473.62, ALogP 4.96, HBA 6, HBD 1, PSA 70.59, QED 0.47
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: MIWHEUSUNJLFSA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 447.5, ALogP 4.03, HBA 7, HBD 1, PSA 110.49, QED 0.43
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: ZVSSTHGPTWJGCV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 417.51, ALogP 3.7, HBA 6, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: GJRLQXOSHNCWHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 459.55, ALogP 4.08, HBA 6, HBD 2, PSA 96.45, QED 0.55
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc(N(CC)CC)cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: HOTPKSLREFUZRO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 485.67, ALogP 6.56, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: XWASUCRWVKVQKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.55, ALogP 5.63, HBA 5, HBD 1, PSA 84.71, QED 0.35
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1ccccc1
InChIKey: FTEKPBHSOOUJIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 429.56, ALogP 5.3, HBA 4, HBD 2, PSA 67.59, QED 0.5
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc(N(CC)CC)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: OUHNIKHVHCIKKY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 487.65, ALogP 5.35, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: VURDNTUYRFUWGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 461.52, ALogP 4.42, HBA 7, HBD 1, PSA 110.49, QED 0.39
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc(N)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: WFHZYBSNVSUVEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 431.54, ALogP 4.09, HBA 6, HBD 2, PSA 93.37, QED 0.55
Compound (SMILES): CCOc1ccc(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1NC(=O)c1cnccn1
InChIKey: QGAIBJYYYSALEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium ion mobilization after 15 mins by microplate reader method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 473.58, ALogP 4.47, HBA 6, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): Cc1cc(NC(C)C)no1
InChIKey: DMKNIKJDHSNKAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 140.19, ALogP 1.8, HBA 3, HBD 1, PSA 38.06, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PCKPYMMHFFXBPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 265.31, ALogP 3.53, HBA 3, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2
InChIKey: LXCIPBCRZQIKLP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.37, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: DDMLOTHIGPOJCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.38, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)C2
InChIKey: FCXSSUYDHIGTNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 316.4, ALogP 2.66, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCc2ccc(C(=O)NO)cc2CC1
InChIKey: GECJKABPAPCNMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.36, ALogP 1.39, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2ccc(C(=O)NO)cc2CC1
InChIKey: JEVAPHKPLHFDAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.36, ALogP 1.78, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)CC2
InChIKey: VJFVIYCADWMIRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: GQTYYOVBTNWQKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.45, ALogP 3.71, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: PZXXBUHLQGFGAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.36, ALogP 2.13, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCCN(C(=O)C1CCCCCC1)C2
InChIKey: NZABIXCLMDZTQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.43, ALogP 3.05, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: RCFCAPBMLYJPNJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.45, ALogP 4.06, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)sc2C1
InChIKey: RDSDFOQTIQSZSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.36, ALogP 1.4, HBA 5, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)sc2C1
InChIKey: FCDIHRKCLZVPIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.37, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1cc2c(s1)CN(C(=O)C1CCCCC1)CC2
InChIKey: OSSSURYMDNZIQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.4, ALogP 2.33, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)N1CCc2sc(C(=O)NO)cc2C1
InChIKey: KYSVZACPHOYSLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.36, ALogP 1.4, HBA 5, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2sc(C(=O)NO)cc2C1
InChIKey: YTBGWLMWKANIBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 282.37, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1cc2c(s1)CCN(C(=O)C1CCCCC1)C2
InChIKey: DVCYFDNJHMXXGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.4, ALogP 2.33, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cc(F)c(F)c(F)c2F)cc1
InChIKey: WBWDRBCALQWQEY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)cc(F)c(F)c2F)cc1
InChIKey: MSXJZVJUQYHNHT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)cc(F)c2F)cc1
InChIKey: LRTQYZVGJCJSFY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IWNJSYQENFNIQU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 716.73, ALogP 7.57, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc3ccccc3c2)cc1
InChIKey: SBELTDJLMCVOBE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 676.84, ALogP 8.02, HBA 5, HBD 2, PSA 115.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(F)cc2C(F)(F)F)cc1
InChIKey: PFBLMVPTRHPROK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 712.76, ALogP 8.03, HBA 5, HBD 2, PSA 115.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: WLOGUWZVRWDETC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 726.84, ALogP 8.48, HBA 6, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WJGGWGUJFYCCQS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 698.84, ALogP 7.05, HBA 7, HBD 2, PSA 141.52, QED 0.14
Compound (SMILES): COC(=O)c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YDSXLKBOTPRNLX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 684.81, ALogP 6.66, HBA 7, HBD 2, PSA 141.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: UEUVIKQOEXBPOQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to Stat1 (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 770.7, ALogP 8.28, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2F)cc1
InChIKey: YIOFLWZUUUDFKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(F)c2)cc1
InChIKey: JMDFCZIIPKDGCK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(F)cc2)cc1
InChIKey: GZWGWNPBFHMEHJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2Cl)cc1
InChIKey: FZDKOOHDWKRTIJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 661.22, ALogP 7.52, HBA 5, HBD 2, PSA 115.22, QED 0.17