lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: HIEJAGUHJSVFNF-UHFFFAOYSA-N
Target: Serine protease SplB (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53781
Assay: Inhibition of Staphylococcus aureus SplB using fluorogenic Ac-Tro-Glu-Leu-Gln-ACC as substrate by spectrofluorometry
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 709.74, ALogP 4.14, HBA 9, HBD 5, PSA 218.24, QED 0.11
Compound (SMILES): COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIKey: VFTGGLHRTWDYRB-UHFFFAOYSA-N
Target: Serine protease SplB (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53781
Assay: Inhibition of Staphylococcus aureus SplB using fluorogenic Ac-Tro-Glu-Leu-Gln-ACC as substrate by spectrofluorometry
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 769.79, ALogP 4.15, HBA 11, HBD 5, PSA 236.7, QED 0.09
Compound (SMILES): CCc1ccc(OP(=O)(Oc2ccc(CC)cc2)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIKey: UJBYGOBPGVZJQO-UHFFFAOYSA-N
Target: Serine protease SplB (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53781
Assay: Inhibition of Staphylococcus aureus SplB using fluorogenic Ac-Tro-Glu-Leu-Gln-ACC as substrate by spectrofluorometry
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 765.84, ALogP 5.26, HBA 9, HBD 5, PSA 218.24, QED 0.08
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(O)cc2N1
InChIKey: FAIZAAHEHFKTID-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.34, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: HFPLDSTVYTXMTH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: QBIRRYYRDPYJNP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of hepatic CYP3A4
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: NCGZXHMTBPRAIQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 3.03, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: OKZQWDIOWQYOGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of hepatic CYP3A4
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OC3CCCC3)cc2N1
InChIKey: QQTBJUXWGVYTSE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OC3CCCC3)cc21
InChIKey: MOIMUBVZESBJEH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
InChIKey: VGFAZLJERHRJJT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc21
InChIKey: MTQBOVPCWAKWKD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 4.24, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Br)c2N1
InChIKey: HYNLMTDSFSQFFT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.16, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccccc3)c2N1
InChIKey: PXEWMLIGFXADSJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3cccnc3)c2N1
InChIKey: BWQZQKUWOGOVEF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccsc3)c2N1
InChIKey: WESPGWCQIAJQHK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli using progesterone as a substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 4.36, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: DKULOVKANLVDEA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.2, ALogP 2.53, HBA 8, HBD 2, PSA 142.21, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LXPHPKVWHQLBBA-JHOSIGDNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 2515.8
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1
InChIKey: LSQXFROVPNDBMN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 603.46, ALogP 3.73, HBA 10, HBD 2, PSA 146.68, QED 0.22
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIKey: WBTXDANWVHPDGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 603.46, ALogP 3.73, HBA 10, HBD 2, PSA 146.68, QED 0.22
Compound (SMILES): COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIKey: ADKWUFCPMCLUKI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 637.9, ALogP 4.39, HBA 10, HBD 2, PSA 146.68, QED 0.2
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccccc1
InChIKey: NECQSUNUSOOPMU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 5067 nM (pChEMBL 5.289999961853027)
Descriptors: MW 557.43, ALogP 3.6, HBA 8, HBD 2, PSA 128.22, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: BIHSQJMJRJBBHK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 571.46, ALogP 3.91, HBA 8, HBD 2, PSA 128.22, QED 0.26
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIKey: RULBFQDDCRBSBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.88, ALogP 4.25, HBA 8, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: VIQIKJNRAFJKTQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 636.33, ALogP 4.36, HBA 8, HBD 2, PSA 128.22, QED 0.23
Compound (SMILES): CCc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: DTSHFCFWFUAWDU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 585.48, ALogP 4.16, HBA 8, HBD 2, PSA 128.22, QED 0.24
Compound (SMILES): CC(C)c1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YBMIXYLICGEZNV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 599.51, ALogP 4.72, HBA 8, HBD 2, PSA 128.22, QED 0.22
Compound (SMILES): CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: BRSITRUZDCGGKH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 560.23, ALogP 2.79, HBA 8, HBD 2, PSA 128.22, QED 0.38
Compound (SMILES): CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: PIJUSICWAKBTEZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 574.26, ALogP 3.18, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: FAYAMAAFPRXGJT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 602.31, ALogP 3.96, HBA 8, HBD 2, PSA 128.22, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1
InChIKey: LKOLDYBWXOYQMQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 586.27, ALogP 3.33, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2
InChIKey: VRSRXLJTYQVOHC-YEJXKQKISA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)c(OC)c1OC
InChIKey: FYWCGCGJGDUSMZ-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.79, ALogP 3.62, HBA 8, HBD 0, PSA 109.49, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc3sc(/C=C/c4ccccc4OC)nn23)cc1
InChIKey: RPPQPDLPPODEMV-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.43, ALogP 4.04, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)Nc1ccc(F)cc1
InChIKey: YFQGAYIXPZNNIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.81, ALogP 2.88, HBA 7, HBD 2, PSA 110, QED 0.6
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C(=O)O2)c1
InChIKey: JAVHHMSMRLOMPB-PDGQHHTCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.8, ALogP 5.25, HBA 4, HBD 0, PSA 51.8, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIKey: ZHLXTMPMXWHJRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.74, ALogP 2.83, HBA 6, HBD 0, PSA 95.1, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NWODRFLMMSEKCU-UFFVCSGVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.8, ALogP 2.96, HBA 8, HBD 1, PSA 128.72, QED 0.21
Compound (SMILES): Cc1ccc2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: YAZUAYXQPCAJST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.29, ALogP 3.67, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1ccc([N+](=O)[O-])cc1
InChIKey: LLOPFOTYXJZYDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.27, ALogP 2.17, HBA 7, HBD 1, PSA 135.69, QED 0.5
Compound (SMILES): Cc1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: RABIHDHZTBYXTM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 317.33, ALogP 2.46, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: AMLAGWSQCSOMFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.36, ALogP 3.87, HBA 6, HBD 0, PSA 103.58, QED 0.26
Compound (SMILES): Cc1ccc(Sc2nc([N+](=O)[O-])nn2CC(=O)c2ccccc2)cc1
InChIKey: KBSOLSPFUMNRLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.39, ALogP 3.53, HBA 7, HBD 0, PSA 90.92, QED 0.38
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WYKPSINHJUWDHK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 expressed in Escherichia coli Rosetta-DE3 assessed as reduction in PGE2 production by enzyme immunoassay based cell-free system assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.28, ALogP 3.88, HBA 6, HBD 0, PSA 112.58, QED 0.31
Compound (SMILES): CCOc1cc(/C=N\Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: IGUAOEMDUDOUQH-MFOYZWKCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.38, ALogP 3.75, HBA 8, HBD 2, PSA 109.88, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2cc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: KKZWXRGXGSAWTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.34, ALogP 4.28, HBA 5, HBD 1, PSA 102.07, QED 0.43
Compound (SMILES): O=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: PLIHQMCBPVPWFZ-LZYBPNLTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotometry based cell free system assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.14, ALogP 3.46, HBA 7, HBD 0, PSA 124.94, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SMOTZGTWZKCZAR-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 547.69, ALogP 3.83, HBA 9, HBD 4, PSA 132.34, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCC(F)(F)F)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VBXXGYSKTLTOBL-MRXNPFEDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.61, ALogP 3.59, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: FNPQADNIXKBYIS-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 559.7, ALogP 3.93, HBA 9, HBD 3, PSA 123.55, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VAOPKWIEANDPSM-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 561.67, ALogP 2.77, HBA 10, HBD 3, PSA 132.78, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(O)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XDRKRJZKFZAPIW-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 575.7, ALogP 2.9, HBA 10, HBD 4, PSA 143.78, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: UVNLAMSMBMXIJB-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 604.74, ALogP 2.36, HBA 11, HBD 4, PSA 144.81, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)Nc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: AYHJBFRPPDPHQD-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 585.67, ALogP 4.69, HBA 9, HBD 4, PSA 132.34, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MXHHONGZVDTFNW-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B in human HCT116 cells assessed as induction of 8N polyploidy
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.7, ALogP 3.97, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: DABIENOBUSCARE-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 545.67, ALogP 3.58, HBA 9, HBD 4, PSA 132.34, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NS(C)(=O)=O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XNVZCKOKNDLDRL-QGZVFWFLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 541.66, ALogP 2.22, HBA 10, HBD 4, PSA 149.41, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: VYCUQEPITATEOI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 532.67, ALogP 4.53, HBA 9, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](SC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: AQWZLYAQFVYJLC-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.73, ALogP 5.2, HBA 9, HBD 3, PSA 103.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H]([S+]([O-])C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: GUKUYYRQJNMIEZ-ZPZSTKJISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.73, ALogP 4.22, HBA 9, HBD 3, PSA 126.3, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](S(=O)(=O)C(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NRRLLJHNIQEBIO-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 568.73, ALogP 3.88, HBA 10, HBD 3, PSA 137.38, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-IBGZPJMESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OPVKJVDDNDEKSB-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.67, ALogP 3.54, HBA 9, HBD 3, PSA 123.55, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: KAQWYRBKYUAJGJ-GOSISDBHSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora kinase C
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 581.65, ALogP 3.78, HBA 9, HBD 3, PSA 123.55, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HLXBUKYOKGQEDD-INIZCTEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 464.56, ALogP 2.66, HBA 9, HBD 4, PSA 123.47, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HLXBUKYOKGQEDD-MRXNPFEDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 464.56, ALogP 2.66, HBA 9, HBD 4, PSA 123.47, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCO)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SIDSSTAVUKNHFG-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.61, ALogP 2.68, HBA 10, HBD 4, PSA 132.7, QED 0.26
Compound (SMILES): COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1
InChIKey: DIZTWKKXOXSRQF-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 522.64, ALogP 3.33, HBA 10, HBD 3, PSA 121.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: STTWKDVRVDYNAH-JOCHJYFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 577.72, ALogP 3.02, HBA 11, HBD 3, PSA 124.94, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCN(C)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: UMXZZNNMKDFYAG-HSZRJFAPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 590.76, ALogP 2.93, HBA 11, HBD 3, PSA 118.95, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CJSJFNXXOCNUIQ-HSZRJFAPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 591.74, ALogP 3.41, HBA 11, HBD 3, PSA 124.94, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CZZNTJJSXZNFKL-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 520.66, ALogP 4.48, HBA 9, HBD 3, PSA 112.47, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SYOBTEQVKWAJIS-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 533.66, ALogP 3.44, HBA 9, HBD 4, PSA 132.34, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHDAGHCWYONEID-KAGDSSDTSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.85, ALogP -0.76, HBA 9, HBD 9, PSA 272.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YNABRSYQEBQUCQ-QNDNUJMGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.88, ALogP -0.28, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: FBJJTADJCCUOEE-WAKHICSFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SBBXWSHQNZDMKW-DFTMSFNUSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKYGQIXPDFTIRJ-VQNYPMMMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.85, ALogP -1.05, HBA 10, HBD 10, PSA 292.78, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RKMGYRGLTFKANB-NNBHCPOASA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 774.88, ALogP -0.57, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: OZAFXYOETBBYKW-HDSXGYDGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.89, ALogP 0.54, HBA 9, HBD 10, PSA 282.55, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VLVLTJYWRZVAJZ-PDKHXXOHSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 793.93, ALogP 0.79, HBA 8, HBD 11, PSA 284.24, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJGMDNIRSCUWON-GNMDYMEKSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.86, ALogP -0.97, HBA 9, HBD 11, PSA 297.13, QED 0.04
Compound (SMILES): C[C@H](NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEHJLEBYVXLFEL-ZBRHZRBFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.86, ALogP -0.97, HBA 9, HBD 11, PSA 297.13, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQEVVNJZRDZSBT-QDTWMEOJSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 783.89, ALogP -0.48, HBA 9, HBD 12, PSA 312.92, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: DZNBXDMKQYSEME-HDRILCBFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 802.9, ALogP 0.63, HBA 8, HBD 11, PSA 286.9, QED 0.06
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IMWSGGQMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CBDNAEJWSKCRCH-QWOXOBPJSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MUMKCCWCLOOQTB-HNBGBRIGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZYIVLRIWQBPGDC-VTWNOCJXSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 840, ALogP 0.88, HBA 9, HBD 11, PSA 304.13, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: WUBJNGRVHRATEF-DPJXOFTMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 859, ALogP 2, HBA 8, HBD 10, PSA 278.11, QED 0.05
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OBGVWLVIDUXUPO-GHWGHFODSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMGHKOGJNJIMBB-YOENNBKZSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 719.85, ALogP -0.76, HBA 9, HBD 9, PSA 272.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WYDHGNGESNONNQ-KDSGNBONSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.88, ALogP -0.28, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: BGVINXUJVVAJDD-QNGZSXJXSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: NJYRGXRJNYQERA-SKRLODENSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.9, ALogP -0.48, HBA 9, HBD 10, PSA 288.34, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PUZIENHORJHYMQ-LGJCBZAFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP -0.14, HBA 9, HBD 9, PSA 279.55, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: ULVDYNKBMSCUJK-CSDNOSTESA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 900.06, ALogP 1.57, HBA 9, HBD 10, PSA 295.34, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AKLWZCFAFVCJDE-FAFCAGHDSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP -0.14, HBA 9, HBD 9, PSA 279.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VFDZTAHFSNRCFL-KFIRFVBASA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 823.96, ALogP 0.34, HBA 9, HBD 10, PSA 295.34, QED 0.05
Compound (SMILES): CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HDWNYQBWQVUPDG-FHEXXAODSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 835.02, ALogP 3.22, HBA 7, HBD 9, PSA 249.43, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IGMUGJPWSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UFRTUGJWFAJUSD-WCTYMAGYSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 836.01, ALogP 1.77, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VWEZZLDFJFQGMG-ZQMFYLDSSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 876.08, ALogP 2.57, HBA 8, HBD 10, PSA 261.46, QED 0.04