lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AAUYNLNUWXYMOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 392.91, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: SBJYLYLBPXXYFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.36, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CQEOUAJBPCJJCW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.91, ALogP 2.91, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1
InChIKey: ACBWHQJSKCXNTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.42, ALogP 3.82, HBA 4, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IYQPPBLMXJPURV-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.02, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CS(=O)(=O)N(c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1)S(C)(=O)=O
InChIKey: HJXCLQZOCKOHNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.51, ALogP 3.18, HBA 6, HBD 0, PSA 97.3, QED 0.46
Compound (SMILES): CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DYQBXNPDSLWHJD-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.98, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCCCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VXHXXCGMOXJZRR-JOCHJYFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.02, ALogP 4.54, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KVSXFSNMYXYPHW-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.91, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCCN1CCO[C@H](c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCN1CCO[C@@H](c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1
InChIKey: SKWCPMOBKIPLTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncccn4)c3c2)cc1
InChIKey: VTLAREVWFKEHIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(NC(=O)c4ccccn4)c3c2)cc1
InChIKey: UDBGVXBZSGHAOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.48, ALogP 3.92, HBA 5, HBD 2, PSA 101.05, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncc([N+](=O)[O-])s4)c3c2)cc1
InChIKey: VGZBYVJCYXZGHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.49, ALogP 4.38, HBA 8, HBD 2, PSA 127.12, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncccc4Cl)c3c2)cc1
InChIKey: OVEFSTLGZKEMFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.91, ALogP 5.07, HBA 5, HBD 2, PSA 83.98, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4cccc(Cl)n4)c3c2)cc1
InChIKey: ZVFDDQBMECSXGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.91, ALogP 5.07, HBA 5, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1
InChIKey: RBEBLPVBJDMKCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.91, ALogP 5.07, HBA 5, HBD 2, PSA 83.98, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ccc(F)cn4)c3c2)cc1
InChIKey: QFJZACGIDPBUBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ccc(C(F)(F)F)cn4)c3c2)cc1
InChIKey: FMZGCAUIWBCQBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.47, ALogP 5.43, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): COc1ccc(C2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: ZVXGHRBRODGHFL-WUXMJOGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.46, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(-c4ccccn4)c3c2)cc1
InChIKey: OUYIVOXVMOHBFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 4.34, HBA 4, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(-c4cccnc4)c3c2)cc1
InChIKey: FXRHCXVVSOOGRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.45, ALogP 4.34, HBA 4, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2ccc(O)cc2)CC1
InChIKey: TWHVEWAXEFJHOY-VZUCSPMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.43, ALogP 5.88, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnc3cccc(-c4ccncc4)c3c2)cc1
InChIKey: WAUUHYFQLCYUDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.45, ALogP 4.34, HBA 4, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1
InChIKey: GJTCKUKIFXWJKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.55, ALogP 5.12, HBA 5, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1
InChIKey: OBLQTSBUQFNCJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.99, ALogP 5.77, HBA 5, HBD 2, PSA 83.98, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1
InChIKey: XSTSUOAYRBITOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1
InChIKey: IRTCDXAMYIOROG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
InChIKey: OLGSVSPNJXGSAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.01, ALogP 6.13, HBA 6, HBD 2, PSA 74.17, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)cc3)nc12
InChIKey: UQNMVTOJPFMVNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 503.01, ALogP 4.93, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: DNLQIFRJOZJGCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.95, ALogP 4.15, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: DKNHELJFXSXKQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.98, ALogP 4.49, HBA 7, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12
InChIKey: NMSHJWKGPWRUSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524, ALogP 3.97, HBA 8, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: BXUFOTJKNXPVHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 441.9, ALogP 3.75, HBA 7, HBD 3, PSA 131.09, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZBRROTSBDAODQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
InChIKey: NXTAONONNMIHOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 553.09, ALogP 4.82, HBA 8, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIKey: BGKZQFXBRTXGLE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 567.12, ALogP 5.21, HBA 8, HBD 2, PSA 111.55, QED 0.28
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NEZXSBDUANCCGB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.9, ALogP 4.1, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XRFPNOICOXIYQT-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12
InChIKey: KDTFQAJYJIGSFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 581.14, ALogP 5.6, HBA 8, HBD 2, PSA 111.55, QED 0.26
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VARMHQLFDBTLFX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.35, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12
InChIKey: PUJPRSYMMNNGBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 569.09, ALogP 4.06, HBA 9, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DABNWOSQWXLOKD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.97, ALogP 3.49, HBA 5, HBD 1, PSA 100.62, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: PDEWZRGITAXNMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 511.01, ALogP 3.7, HBA 8, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): N#Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MQYSUTXCKCTNCQ-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIKey: RCZHVXSTTOXWRM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.07, ALogP 5.36, HBA 8, HBD 2, PSA 108.31, QED 0.31
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIKey: VAWLAPYBUJTXRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 510.02, ALogP 4.63, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1
InChIKey: IGLCDBGHDFMOIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 609.2, ALogP 5.68, HBA 9, HBD 2, PSA 111.55, QED 0.23
Compound (SMILES): Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZWEHYQSGMOUIRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 573.51, ALogP 5.13, HBA 8, HBD 3, PSA 120.34, QED 0.27
Compound (SMILES): Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: CSXVLYGUGWXOAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 557.05, ALogP 4.62, HBA 8, HBD 3, PSA 120.34, QED 0.29
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KGEDVCKERSARMZ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): Cc1cc(-c2c(F)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: GPTPEUDRFUOZSX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 540.6, ALogP 4.1, HBA 8, HBD 3, PSA 120.34, QED 0.31
Compound (SMILES): COc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: LBQJFFJTMCRMMB-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: AJVISBGKRJRTQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 583.51, ALogP 4.59, HBA 8, HBD 3, PSA 120.34, QED 0.28
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKLAGRPBHYBUFD-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.9, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: SFYPWBCTUYQPBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.65, ALogP 4.6, HBA 7, HBD 3, PSA 115.9, QED 0.27
Compound (SMILES): N#Cc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: WXPYBMGDQFAXLV-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.92, ALogP 3.07, HBA 4, HBD 1, PSA 90.27, QED 0.81
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WKBVYYOKXHXPSV-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.91, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccccc1CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XNBFRXYQWCRQOU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XLISURXFHHZMLJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 528.9, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KKKQZHXRBXTMHB-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.89, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSJYUMWIYLPZII-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.8, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIKey: DFPFGNMGVBBRMH-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.96, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IBVIPCHEAYMOIU-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.89, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MWRHSZNEXBPBSH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAORNELHYDIGGM-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WLECZQCYRHOQET-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1NCCCC[C@H]1N(Cc1ccc(Cl)nc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SUKBLESURMHSNE-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.34, ALogP 3.25, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(C(C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZQEJEBKLSLSYSP-YQYDADCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.96, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(c1ccc(F)cc1)N([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOOFTKZTKCJEBG-JANGERMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.93, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LVCYPXCDADFPRY-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.86, ALogP 2.41, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC(C)CCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VPVVRFCKEBXXMA-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.92, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MZWWAGVDONSOQJ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.95, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IXMXTWAFVBCGLI-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.97, ALogP 3.83, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C1NCCCC[C@H]1N(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VUIJIEVKFDLWKH-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.94, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FDDILKPZEYSVMW-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.96, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MJSGRWNRSSPMPH-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.99, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNMIMIGHEUFPEA-RUZDIDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.1, ALogP 5.58, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZXNYDFDJDMJAK-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.86, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): N#CCCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RNVVDVPILJUBMN-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.9, ALogP 2.69, HBA 4, HBD 1, PSA 90.27, QED 0.73
Compound (SMILES): O=C1NCCCC[C@H]1N(CCCCCl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GOJLGVSOANZXRR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.34, ALogP 3.02, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(O)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QHVNGZYSKHFLJV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.9, ALogP 2.25, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): COc1ccc(CN(C2CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: ZDWNXPOJYVWOFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.87, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(CN([C@@H]2CCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: FIECAIYCNXLTKA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 40 levels in H4 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.9, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(CC2CCN(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: CBMZSCLEORCBGD-VQHVLOKHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 487.47, ALogP 6.13, HBA 3, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): COc1cccc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: YOCTWKPPDOTNOP-SOFGYWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.47, ALogP 6.13, HBA 3, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): COc1ccc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: YPEODQYLQKHNOB-YCRREMRBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.47, ALogP 6.13, HBA 3, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): CN(C)c1ccc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: YPXHFKKWHZNHQN-ONNFQVAWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.51, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(O)cc3)CC2)CC1
InChIKey: OXTXXOYXEVCBGN-KRXBUXKQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.44, ALogP 5.83, HBA 3, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): Cc1ccc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: CRLGVKGKGHFIHD-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.47, ALogP 6.43, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AKKGFQRBBVGLEB-KRXBUXKQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.89, ALogP 6.78, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: GJEHEIJDJXOGKI-KRXBUXKQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.98, ALogP 5.75, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCC(CN3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1OC
InChIKey: YGFCSUMVPABUBN-ONNFQVAWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.05, ALogP 5.49, HBA 4, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: GTUPCEXXRKONRA-RUDMXATFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491, ALogP 6.49, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: SVKHPURJFBRJLV-XCVCLJGOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.9, ALogP 6.23, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CCN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PFJTWZUXOGDMOI-KRXBUXKQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 505.92, ALogP 7.17, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): COc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)C3)CC2)cc1
InChIKey: SRWUYSGGMLUKLS-NYYWCZLTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.47, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(Cl)cc(Cl)c4)C3)CC2)cc1
InChIKey: URQRXSPEEJLVIK-YCRREMRBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 487.47, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(Cl)cc(Cl)c4)C3)CC2)cc1
InChIKey: URQRXSPEEJLVIK-SSZUCMNVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.47, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(Cl)cc(Cl)c4)C3)CC2)cc1
InChIKey: URQRXSPEEJLVIK-XJXOZCEMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.47, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIKey: VGGAERSVYZEQQX-YCRREMRBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.56, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIKey: VGGAERSVYZEQQX-SSZUCMNVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.56, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIKey: VGGAERSVYZEQQX-XJXOZCEMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.56, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1
InChIKey: WTRAKJGFQMWFED-YCRREMRBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.55, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): COc1ccc(C2CCN(C[C@@H]3CC[C@H](NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1
InChIKey: WTRAKJGFQMWFED-DQZIJKFVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.55, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): COc1ccc(C2CCN(C[C@H]3CC[C@@H](NC(=O)/C=C/c4cc(F)c(F)c(F)c4)C3)CC2)cc1
InChIKey: WTRAKJGFQMWFED-JRIRUICCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.55, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)NC1CCC(CN2CCC(c3ccc(F)c(F)c3)CC2)C1
InChIKey: JNBDHNIJUIUTOU-QHHAFSJGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.51, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccncc4)c3)cc2)C(=O)O)c(C)c1
InChIKey: POJROLLQRGSRDE-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4cccnc4)c3)cc2)C(=O)O)c(C)c1
InChIKey: UKAQISBBLIRWPF-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccccn4)c3)cc2)C(=O)O)c(C)c1
InChIKey: IJHIUSVLXYPICD-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 543.65, ALogP 4.9, HBA 5, HBD 3, PSA 125.46, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccco4)c3)cc2)C(=O)O)c(C)c1
InChIKey: JERKJXNMVDDVBC-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.62, ALogP 5.1, HBA 5, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ccc[nH]4)c3)cc2)C(=O)O)c(C)c1
InChIKey: GVYJQQSMQOOSHX-SANMLTNESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.63, ALogP 4.83, HBA 4, HBD 4, PSA 128.36, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)c4ncc[nH]4)c3)cc2)C(=O)O)c(C)c1
InChIKey: IFDIAYNOLNAOOF-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.62, ALogP 4.23, HBA 5, HBD 4, PSA 141.25, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC4=NCCN4)c3)cc2)C(=O)O)c(C)c1
InChIKey: MHGHYXQIIPLSCN-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.63, ALogP 3.62, HBA 6, HBD 4, PSA 119.89, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4n[s+]([O-])nc4NC4CC4)c3)cc2)C(=O)O)c(C)c1
InChIKey: MWIUZFQKGZQNSA-VYKQZUBZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.73, ALogP 5.09, HBA 8, HBD 4, PSA 156.37, QED 0.17
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: MLRJOXSFEYKLLF-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.67, ALogP 4.17, HBA 7, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NCc5ccccn5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: LSLKZALEBUNDHY-NDEPHWFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 624.72, ALogP 4.6, HBA 8, HBD 4, PSA 154.56, QED 0.15
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: JMDHBQUXJDLQSP-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 623.73, ALogP 5.2, HBA 7, HBD 4, PSA 141.67, QED 0.14
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)O
InChIKey: HUVJBZOVXVKRBF-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alpha-v-beta-3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.52, ALogP 1.81, HBA 7, HBD 4, PSA 141.67, QED 0.33