lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: DSWGOVYHCBKYGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.42, ALogP 2.85, HBA 6, HBD 3, PSA 126.65, QED 0.49
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: UPNVOUINFODBLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.42, ALogP 2.55, HBA 7, HBD 3, PSA 135.88, QED 0.46
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2cnc3c(N)n[nH]c3n2)cc1
InChIKey: XAGOUGZTNGYJRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: QWVORDHXWMYPGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.44, ALogP 2.58, HBA 7, HBD 3, PSA 150.44, QED 0.47
Compound (SMILES): COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1
InChIKey: WGDISKHJLCXFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.44, ALogP 2.28, HBA 8, HBD 3, PSA 159.67, QED 0.44
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c(F)c3)cnc12
InChIKey: VZRWIHKCPQJCQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.29, ALogP 3.85, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIKey: NFEGNNZUUDFMLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.28, ALogP 4.13, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl
InChIKey: XPTVVTRLVZNJAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.27, ALogP 4.27, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cccc(Cl)c1Cl
InChIKey: MBHQIISXEJXGPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.27, ALogP 4.27, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: QUBOLPJSCCUVLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12
InChIKey: SADZGULVBNJDKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12
InChIKey: MXDZOWTTWZNIAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.87, ALogP 3.65, HBA 6, HBD 2, PSA 124.42, QED 0.51
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)cnc12
InChIKey: SLFPVIVLDVLCRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluorescently labeled peptide by substrate phosphorylation assay in presence of 10 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.4, ALogP 3.41, HBA 5, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCCC(=O)O)c2C(N)=O)cc1C
InChIKey: IWEQSOPPVVSGGA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) by FRET-based enzymatic assay in presence of 30 uM ATP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.44, ALogP 3.32, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)c1
InChIKey: VQYKTJZUIGNLQB-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.45, ALogP 3.02, HBA 5, HBD 2, PSA 86.38, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccccc4)[C@@H](C)C3)c12
InChIKey: AFUATWMQZAOHQC-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.43, ALogP 3.01, HBA 4, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Cc4ccccc4)[C@@H](C)C3)c12
InChIKey: MCTDUQPDBRONSD-HNNXBMFYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 349.44, ALogP 2.55, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)N[C@@H](C)c4ccccc4)[C@@H](C)C3)c12
InChIKey: OGBRRCBVEXWMQF-HOTGVXAUSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 378.48, ALogP 3.25, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)N[C@H](C)c4ccccc4)[C@@H](C)C3)c12
InChIKey: OGBRRCBVEXWMQF-JKSUJKDBSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.48, ALogP 3.25, HBA 4, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(C3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PIHWOKGTWVJGMD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 assessed as incorporation of P33 from ATP into biotinylated-cofilin substrate by scintillation counting analysis in presence of 2 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.49, ALogP 3.74, HBA 5, HBD 2, PSA 103.45, QED 0.67
Compound (SMILES): COc1cccc2c1c(NCC(C)(C)c1ccccc1)nn2C
InChIKey: HXEVLVCWXGPTTA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.41, ALogP 3.97, HBA 4, HBD 1, PSA 39.08, QED 0.77
Compound (SMILES): COc1cccc2snc(NCC(C)(C)c3ccccc3)c12
InChIKey: NKBXMDAHDCPWMN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.44, ALogP 4.69, HBA 4, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): COc1cccc2c1C(NCC(C)(C)c1ccccc1)=NC2=O
InChIKey: WVNWIKASGFTXTN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.38, ALogP 3.16, HBA 3, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ODHCNHMXLLLMPG-OLDVANGTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2411 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1026.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1111.32
Compound (SMILES): CN(C)Cc1ccc2c(c1)OCC1=NNC(=O)CN12
InChIKey: QSRFSAXBMZZQBW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.3, ALogP 0.39, HBA 5, HBD 1, PSA 57.17, QED 0.84
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CNC3)cc12
InChIKey: XKMTVGPOEMSDNX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.3, ALogP -0.29, HBA 6, HBD 3, PSA 77.99, QED 0.69
Compound (SMILES): O=C1CN2C(=NN1)COc1ccc(NC3CCC3)cc12
InChIKey: QQRFUZLBFCOPEO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 272.31, ALogP 1.29, HBA 5, HBD 2, PSA 65.96, QED 0.85
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@@H](CCCCC)NC1=O
InChIKey: IAXSAHXPKHCCRC-CLAROIROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): CCN(CC)c1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: FJFGTZQHFSUNCX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.47, ALogP 3.86, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.c1csc(-c2nc(N3CCNCC3)c3c(-c4cccs4)csc3n2)c1
InChIKey: HFJLFYNATMPMFX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.56, ALogP 4.56, HBA 7, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PIRFJRGEOQQQOU-QZHHGCDDSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 590.55, ALogP 4.26, HBA 10, HBD 4, PSA 160.05, QED 0.21
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)s1
InChIKey: ZQRSIOPIXLOGBQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 399.44, ALogP 6.3, HBA 4, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XSLPKHQATHBXTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.39, ALogP 5.93, HBA 3, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: GWEFBKPRECSSMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.39, ALogP 5.66, HBA 5, HBD 1, PSA 56.27, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
InChIKey: KPWVADZIPBQNQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.41, ALogP 5.94, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
InChIKey: KLJMFPNFFQDNEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.38, ALogP 6.07, HBA 3, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: LXIVKVDJYMPXSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.83, ALogP 6.58, HBA 3, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
InChIKey: QDYZHCWLSYWNGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.38, ALogP 6.95, HBA 3, HBD 1, PSA 37.81, QED 0.34
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(Cl)c(Cl)c2)c2ccccc2n1
InChIKey: BGOSYIAMSNSCCV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 448.28, ALogP 7.23, HBA 3, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): N#Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
InChIKey: AJINFWMJEQOQHE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.4, ALogP 5.8, HBA 4, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccccc3)cc2)c2ccccc2n1
InChIKey: SQHRNXZOQSGESZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.48, ALogP 7.59, HBA 3, HBD 1, PSA 37.81, QED 0.3
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2n1
InChIKey: XTVYSUJDLVZRFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 489.93, ALogP 8.25, HBA 3, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ccccc2n1
InChIKey: UOEVQCATFRIETA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.93, ALogP 8.25, HBA 3, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)c2ccccc2n1
InChIKey: VQAOTOOTFMFWRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 524.37, ALogP 8.9, HBA 3, HBD 1, PSA 37.81, QED 0.25
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccncc3)cc2)c2ccccc2n1
InChIKey: OZHWJTKJRJQEKI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.47, ALogP 6.99, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(-c2ccc(CNc3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)cc2)ccn1
InChIKey: SWASCNCPLZVFKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 524.47, ALogP 8.01, HBA 4, HBD 1, PSA 50.7, QED 0.24
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIKey: LQVWBVIQGBOMPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 2.2, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: CQNXRFKXUWYTAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.95, ALogP 2.65, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
InChIKey: YPNCCYRKEHPJMN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: BIEURYIWALLQOI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.39, ALogP 3.31, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(Br)cc3)CC2)C1
InChIKey: KPKZCYYTVDFXPA-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.84, ALogP 3.42, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)C1
InChIKey: TWFINIJCRDJMKR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 519.05, ALogP 4.32, HBA 5, HBD 2, PSA 76.12, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccsc4)cc3)CC2)C1
InChIKey: XYFCSVNWTFZYSC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.07, ALogP 4.38, HBA 6, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1
InChIKey: BBYFVGAOJBLRNL-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.01, ALogP 3.91, HBA 6, HBD 2, PSA 89.26, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIKey: FBTSKWSQTLDOFN-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.02, ALogP 3.26, HBA 7, HBD 2, PSA 89.01, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4Cl)C3)CC2)cc1
InChIKey: VAGATMJNQWGANU-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.98, ALogP 2.86, HBA 6, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4cc(Cl)c(O)c(Cl)c4)C3)CC2)cc1
InChIKey: MBCGDEROXRLCKP-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.43, ALogP 3.51, HBA 6, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Br)c4)C3)CC2)cc1
InChIKey: CZGJIKKVKZOGSB-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 529.44, ALogP 2.97, HBA 6, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(F)c4)C3)CC2)cc1
InChIKey: GJXUTTITVWHVCN-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.53, ALogP 2.34, HBA 6, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(C)c4)C3)CC2)cc1
InChIKey: VJYYJJZWLKJMCO-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.57, ALogP 2.51, HBA 6, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccccc1C=O
InChIKey: JWDVUSJNIGJSCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.22, ALogP 2.77, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1cccc(C=O)c1
InChIKey: XJXVEYLKVSDPHZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 201.22, ALogP 2.77, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc(C=O)cc1
InChIKey: FIQNXMIUHQZTDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 201.22, ALogP 2.77, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): CC(=O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: NDURMRZBGXFIPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 215.25, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): CCOC(=O)C(C)N(Cc1ccc(-c2c(C)noc2C)cc1)C(=O)c1ccc(OC)cc1
InChIKey: IDWWGGWRYPCPJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.51, ALogP 4.56, HBA 6, HBD 0, PSA 81.87, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1
InChIKey: QRCLJTDHTSGENG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.48, ALogP 5.89, HBA 5, HBD 1, PSA 55.36, QED 0.4
Compound (SMILES): CCN1C(=O)C2C(c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)C2C1=O
InChIKey: LACNPMHTNKNMLJ-DWLUCLHISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 2.8, HBA 6, HBD 1, PSA 103.95, QED 0.73
Compound (SMILES): CCCCN1C(=O)c2ccccc2NC(=O)C1c1ccc(-c2c(C)noc2C)c(OC)c1
InChIKey: MOXMBAGEOURGND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by biotinylated-JQ1 based AlphaScreen BRD binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.51, ALogP 4.9, HBA 5, HBD 1, PSA 84.67, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2[nH]c(=O)n(C)c2cc1N1CCCCC1
InChIKey: QYDUQYKVEIRSMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.45, ALogP 3.12, HBA 5, HBD 2, PSA 79.36, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)[nH]c(=O)n2C
InChIKey: MKEBPQDPLSALJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.45, ALogP 3.12, HBA 5, HBD 2, PSA 79.36, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)c1
InChIKey: NJFGFBPEEDLUSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)C(C)(C)C)cc21
InChIKey: OTWGLZUXLVOJPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.46, ALogP 2.85, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Cc3ccccc3)cc21
InChIKey: MNWXNRZNVGDBAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.48, ALogP 3.05, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C
InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 >= 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)Cc3ccccc3)cc21
InChIKey: BEZANICTCVEFDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 2.66, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccccc1OC)n(C)c(=O)n2C
InChIKey: IAOOGJGNGLFUMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 >= 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.37, ALogP 2.15, HBA 6, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C)n(C)c(=O)n2C
InChIKey: WYCMCZPKYKGMGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 2.45, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2C)n(C)c(=O)n3C)c1
InChIKey: NTUNQIAPYGHURV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-tagged-BRD4 BD1 Y390A mutant (1 to 477 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 2.45, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: CDZHPTFDWGBHGA-YIVBMFOKSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.41, ALogP 1.88, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
InChIKey: NYGXGWNSUDZHOQ-SCNOPHJPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.43, ALogP 2.22, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 273.38, ALogP 1.22, HBA 4, HBD 2, PSA 48.39, QED 0.87
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: RKEIEMMDGAEBGE-FUUIRLHUSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 275.37, ALogP 2.2, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: JNLSCODRHBNQPH-QHIYURPZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 301.43, ALogP 2.27, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1
InChIKey: JHJAHOCSWUTJGR-SKCDSABHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 587.5, ALogP 5, HBA 6, HBD 4, PSA 129.65, QED 0.17
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: XWMBYGCYHWLPMQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.3, ALogP 2.36, HBA 4, HBD 6, PSA 157.4, QED 0.27
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1F
InChIKey: PLRJPLKXHCDCHE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1Cl
InChIKey: HLYUGVWJGKJACE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: HQFQHOPPJBTIBG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccccc1C(CC(=O)O)NC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: OILZZIXLONGEMV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(Cl)c1
InChIKey: QRTUGFDKIIABQN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: LEBUVLVDRAIZDW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: UNCCZOQBJPENMD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(F)cc1
InChIKey: HCCLOZIGOHDHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(Cl)cc1
InChIKey: NOJLTMKHIVSHFR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.92, ALogP 4.14, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: IYLZCJGQHMLLPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.5, ALogP 3.79, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: RLSMGFIEFQMTPO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.5, ALogP 3.49, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): N#Cc1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: PBBRGHSUTCYOJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(C(F)(F)F)cc1
InChIKey: APIKKGOIHMESQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.47, ALogP 4.5, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(OC(F)(F)F)cc1
InChIKey: ADHOGOCWYMYMBV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.47, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1
InChIKey: KGVFBFPXRYIQHI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.57, ALogP 2.89, HBA 6, HBD 3, PSA 125.46, QED 0.47
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(-c2ccccc2)cc1
InChIKey: ANHVXOMSUJRVTQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.57, ALogP 5.15, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): N#Cc1cccc(C(CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)c1
InChIKey: CCHDZAZXCIHJMH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.49, ALogP 3.36, HBA 5, HBD 3, PSA 115.11, QED 0.55