lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCN4CCCC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: VZUAVFLTRIZLOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 3.88, HBA 9, HBD 1, PSA 97.64, QED 0.31
Compound (SMILES): COC[C@H](CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)OC(C)=O
InChIKey: BFLRXUQCNYUNBN-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.55, ALogP 3.76, HBA 10, HBD 0, PSA 100.83, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXFOOAQCZMCCOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.61, ALogP 3.48, HBA 9, HBD 1, PSA 80.57, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YEGXHZZEFKJQGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 4.2, HBA 8, HBD 0, PSA 85.61, QED 0.35
Compound (SMILES): CNC(=O)OCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: USWTXIMYBIOVHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 3.54, HBA 9, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC(C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HXQAPCVVLVJETP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.42, HBA 9, HBD 0, PSA 92.33, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccc(Cl)s2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: CKZSTRXMCOYTCV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.98, ALogP 6.09, HBA 7, HBD 1, PSA 76.16, QED 0.31
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: LGFNXKJQQVMYQI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.55, ALogP 1.44, HBA 9, HBD 1, PSA 140.99, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCNCCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: RUEUJHIYTXZELK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.71, ALogP 4.08, HBA 10, HBD 1, PSA 111.47, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(CCO)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NVJBAXNECMDGLO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 4.28, HBA 9, HBD 1, PSA 88.77, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: URQOCFMHKKPXJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 5.31, HBA 8, HBD 0, PSA 68.54, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccccc2C#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: UYAYNOCUUTUNCS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.56, ALogP 5.11, HBA 8, HBD 0, PSA 89.09, QED 0.3
Compound (SMILES): COc1cc(F)cc(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: NQBHHGUWHWBUDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.3, HBA 6, HBD 2, PSA 78.96, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1
InChIKey: BDMRXFODCGLAFM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.53, ALogP 3.96, HBA 7, HBD 1, PSA 101.49, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1C
InChIKey: SFKDMBHAUPXODT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 5.25, HBA 5, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: LGFNXKJQQVMYQI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Biochemical Kinase Assay: Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 16 mM MgCl2, 1122 uM ATP, 4 uM peptide (5-Fluo-Ahx-KKKKEEIYFFFG-NH2, Biosyntan GmbH) and 4.5 ul per well of enzyme solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 16 mM MgCl2, 6 nM FGFR4 (GST-FGFR4(388-802), produced in-house by expression in insect cells and affinity chromatography). Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.55, ALogP 1.44, HBA 9, HBD 1, PSA 140.99, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1
InChIKey: BDMRXFODCGLAFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.53, ALogP 3.96, HBA 7, HBD 1, PSA 101.49, QED 0.51
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: MVLVWYIBYUMIEQ-MRXNPFEDSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.95, ALogP 3.46, HBA 8, HBD 2, PSA 111.85, QED 0.38
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(Cl)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: FHYPPBSZWLGXOQ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.9, ALogP 4.79, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: ZCFCGIVOFXMJEF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.11, ALogP 6.26, HBA 6, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UYNCOPGHWUTKNM-SFTDATJTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.7, ALogP 1.15, HBA 7, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): CN1CCC[C@@H]1COc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: JCQSAYNTEFQHGH-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.47, ALogP 3.43, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1ccc2nc(N3CCN[C@H](C)C3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: IVGZYIDZKCELCR-RUZDIDTESA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 563.75, ALogP 5.2, HBA 7, HBD 3, PSA 85.42, QED 0.27
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: OWLYXAGENLRSKD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.55, ALogP 4.46, HBA 10, HBD 2, PSA 143.67, QED 0.35
Compound (SMILES): O=C(Cc1ccncc1)NCC(O)CN1CCc2ccccc2C1
InChIKey: QXZIFFLQGVGPLZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 1.16, HBA 4, HBD 2, PSA 65.46, QED 0.84
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1
InChIKey: FCKCJTUBGNGWLU-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.86, ALogP 2.43, HBA 10, HBD 3, PSA 161.42, QED 0.44
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(-c3ccccc3)c(=O)c12
InChIKey: KOBMOEJUFQHVKV-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 389.43, ALogP 3.98, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(F)ccc2n1
InChIKey: BOIWAFNDMNHRPW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 5388 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.46, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ncccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: PSHGBXMSVLGIGY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 0.37, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): CN(C)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIKey: BHOAFOUTWVNKQO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 383.49, ALogP 1.67, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): CN1CCC(n2ncc3cc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)ccc32)C1
InChIKey: QTGONXLYYHNHAG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 1.83, HBA 7, HBD 2, PSA 82.86, QED 0.53
Compound (SMILES): N=C(N)NC12CC3CC(C1)CC(C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc1)(C3)C2
InChIKey: IDYGBJGKFKQOAP-VQTYLSSRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.77, ALogP 2.41, HBA 6, HBD 6, PSA 194.78, QED 0.17
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIKey: ZPIDHGGDZDTVCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well microplates using a 12-channel Caliper LabChip instrument as a detection device. The enzymatic phosphorylation of a peptide results in a change in net charge, enabling electrophoretic separation of product from substrate. As substrate and product are separated, two peaks of fluorescence are observed. Change in the relative fluorescence intensity of the substrate and product peaks is the parameter measured, reflecting enzyme activity. In the presence of an inhibitor, the ratio between product and substrate is altered. The signal of the product decreases, while the signal of the substrate increases.For the measurement of CDK2/cyclinE activity, enzyme (0.22 nM) was incubated with 100 mM ATP and the phosphoacceptor substrate peptide (1 mM) for one hour. For the measurement of CDK4/CyclinD activity, enzyme (0.85 nM) was incubated with 200 mM ATP and the phosphoacceptor substrate peptide (1 mM) for three hours. Potential inhibitor compounds (as HCl salts) were tested using 12-point dose response curves in single point at the Km for ATP.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.59, ALogP 3.11, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): Cl.O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: JFEMHAFJJKGAAM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.39, ALogP 3.82, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): C=C(C)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12
InChIKey: BZEPMNICNGHYAY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.1, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): CN1CCC(c2cc3c(-c4cccc(NCCCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIKey: GQNURJDUNFQWGU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.58, ALogP 5.48, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: MVLVWYIBYUMIEQ-MRXNPFEDSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.95, ALogP 3.46, HBA 8, HBD 2, PSA 111.85, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: HVCMZEHRZHHFMA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 3.77, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: VKFNBQZRLKDCED-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.35, ALogP 3.98, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): CN1CCC[C@@H]1COc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIKey: JCQSAYNTEFQHGH-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK9/full-length human cyclin T1 expressed in baculovirus infected insect Sf21 cells using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate in presence of [gamma-33P]-ATP after 40 mins by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.47, ALogP 3.43, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: JDRCCHYIRIYYTG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1
InChIKey: FCKCJTUBGNGWLU-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.86, ALogP 2.43, HBA 10, HBD 3, PSA 161.42, QED 0.44
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(-c3ccccc3)c(=O)c12
InChIKey: KOBMOEJUFQHVKV-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 3.98, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): C=C(C)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12
InChIKey: BZEPMNICNGHYAY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.1, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12
InChIKey: DGXCZFNWOBRPQS-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 4.86, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIKey: BLDSSOYUHSYANK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 550.4, ALogP 4.8, HBA 7, HBD 1, PSA 91.62, QED 0.33
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: MVLVWYIBYUMIEQ-MRXNPFEDSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.95, ALogP 3.46, HBA 8, HBD 2, PSA 111.85, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: HVCMZEHRZHHFMA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 3.77, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(Cl)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: FHYPPBSZWLGXOQ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 430.9, ALogP 4.79, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: VKFNBQZRLKDCED-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.35, ALogP 3.98, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: JDRCCHYIRIYYTG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: OWLYXAGENLRSKD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 4.46, HBA 10, HBD 2, PSA 143.67, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cccc2c(=O)n1-c1cccnc1
InChIKey: FCKCJTUBGNGWLU-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.86, ALogP 2.43, HBA 10, HBD 3, PSA 161.42, QED 0.44
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3F)n(-c3ccccc3)c(=O)c12
InChIKey: KOBMOEJUFQHVKV-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 3.98, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): C=C(C)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12
InChIKey: BZEPMNICNGHYAY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 4.1, HBA 7, HBD 1, PSA 91.62, QED 0.47
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12
InChIKey: DGXCZFNWOBRPQS-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 4.86, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3cnn(C)c3c2)n1
InChIKey: KVESXJPIUPZVTP-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: DPQONBNBPFKFFV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.46, ALogP 4.66, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: VAKSYKJWXKUVKB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.92, ALogP 5.18, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: NIRFPCVPSDGCKE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.4, ALogP 4.94, HBA 5, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: ULTJMTMGGUSBQD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.38, ALogP 4.33, HBA 6, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: JWZFVFIQYANEMV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: JSCYXVQMMABPHZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: WKTDBKHXYAIYLY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 402.84, ALogP 4.85, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: IKSDRWFOWYSXKO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 367.41, ALogP 4.8, HBA 5, HBD 1, PSA 60.06, QED 0.56
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: WVBGZPOWGPUUIA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 383.86, ALogP 5.31, HBA 5, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: JVNCRCGGBGSBCK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2F)s1
InChIKey: KRPSGTIOSWWGJX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.34, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: QERGHILNBWVIKQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 370.33, ALogP 3.95, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1
InChIKey: MFNDGADPFDDSRC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1
InChIKey: DIWRKGVGTYTLDY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 387.33, ALogP 4.7, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccncc2F)s1
InChIKey: NHYVARJTRQPMNU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 371.32, ALogP 3.35, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cncc2F)s1
InChIKey: KOECEZLEGQWXJZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.32, ALogP 4.09, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cncc2F)s1
InChIKey: QBCLESTWBJLXNE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 389.31, ALogP 3.49, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: CBENHZBVMAZGQT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 391.37, ALogP 5.44, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: RDEZKOZGESAEAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 409.36, ALogP 5.58, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2
InChIKey: NLQRQEQPSYNBOP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 411.34, ALogP 4.37, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2
InChIKey: UMXYVWPMDRFJPE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 393.35, ALogP 4.23, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: FLYXKMPTLQKZJQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 410.35, ALogP 4.97, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: ZEUPXIISUNFGLH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 392.36, ALogP 4.83, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1OC
InChIKey: OZGNRFCBGBCSNJ-CPRJBALCSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.57, ALogP 5.16, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccccc1C(O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: ACNNRRQKRUXREB-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.57, ALogP 5.58, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: IICYPFHJKGRIGE-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.54, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.43