lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Cc3ccccc3[C@H]12)C(F)(F)F
InChIKey: HAXRSFLRCIBMMN-FUHWJXTLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.82, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Sc3ccccc3[C@H]12)C(F)(F)F
InChIKey: SAFRZFXMHWSCDN-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.86, ALogP 5.19, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1c2ccccc2[C@@H]2[C@@H](NC(=O)C(F)(F)F)CCCN2c2cc(Cl)ccc21
InChIKey: AIDBIEZDKMFXOW-KBXCAEBGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.84, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(F)ccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: GADDNNXRGBRCKM-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.34, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCCN2c3cc(Cl)c(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: UNKWMGUXMLWVJU-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.24, ALogP 5.49, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCN2c3c(ccc(Cl)c3Cl)Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: LWOJZQHUYYVVPD-BLLLJJGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.24, ALogP 5.49, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCCN2c3ccc(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: AHHXFENSECPMBT-SUMWQHHRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 993 nM (pChEMBL 6)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCCN2c3c(Cl)cccc3Oc3ccccc3[C@H]12)C(F)(F)F
InChIKey: PMSYYGKQHBGDOK-XJKSGUPXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.8, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): C=Cc1ccc2c(c1)N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2
InChIKey: XGDNTDROYVVSKP-HNAYVOBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.39, ALogP 4.82, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(=O)c1ccc2c(c1)N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2
InChIKey: APPVFRNAQIQCHZ-HNAYVOBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.39, ALogP 4.38, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): C=Cc1cccc2c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2
InChIKey: DHOSQFBEVXHREC-HNAYVOBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 388.39, ALogP 4.82, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(=O)c1cccc2c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2
InChIKey: BKMGRBUWKMJIOY-MAUKXSAKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in CHO cells by luciferase assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 404.39, ALogP 4.38, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: JBJWLRHFBRZPOP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCc1ccc(C(CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIKey: NLXWGGVLQFIGKR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Br)o1
InChIKey: XSINIJBRURGTOY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)o1
InChIKey: GYUXYROXDXSLDH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)(F)F)o1
InChIKey: XGSYSFQOEDWAAT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 451.4, ALogP 3.61, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)F)o1
InChIKey: DTKBCDNYQAWTDG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.41, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1
InChIKey: RSYRCNGIYXIWNH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.43, ALogP 2.08, HBA 8, HBD 4, PSA 132.11, QED 0.33
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CN(C)C)o1
InChIKey: JNFGKZOMLHBPSR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.5, ALogP 2.65, HBA 8, HBD 3, PSA 115.12, QED 0.34
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(=O)N(C)C)o1
InChIKey: PHXRSGRVCIOASS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.48, ALogP 2.29, HBA 8, HBD 3, PSA 132.19, QED 0.35
Compound (SMILES): CCCCC/C=N\O[C@H]1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C1
InChIKey: DPBCNCVINSGAJF-XFKZCSOYSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1580.74
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\CCC(=O)O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CRXFCCKBVLNFNO-CUZLLPRFSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1582.66
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: CJWSDDBPXOYIGG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 493.95, ALogP 4.91, HBA 7, HBD 3, PSA 111.88, QED 0.24
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: GRJCOLYMBSAOPI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 527.5, ALogP 5.28, HBA 7, HBD 3, PSA 111.88, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JUNNDFJYIFBPGD-CEAJJBLUSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 1614.75
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: GHCHPHCRNIWWIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.95, ALogP 4.91, HBA 7, HBD 3, PSA 111.88, QED 0.24
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: SOFYZCVOUACVKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 527.5, ALogP 5.28, HBA 7, HBD 3, PSA 111.88, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccoc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZNROPJUZHSEPLF-YZPUBFKTSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1576.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccccc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QNZDLQZIBLEULD-SCQBHYGXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1586.7
Compound (SMILES): CC(/C=N\O[C@H]1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C1)=C\c1ccccc1
InChIKey: GSQHNYJFLXGIRF-ABDHXIOESA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1626.76
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccc(N(C)C)cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ISDACCJSANDAFS-JSALBGOSSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1629.77
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Cl)co1
InChIKey: LGKVILKPRCDSRP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UGFPLWNIVZUDAI-PGMDGYRJSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1631.7
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
InChIKey: UNUGDTFIICVXIP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccccc2)co1
InChIKey: LZWZAAXBIRFFQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.5, ALogP 4.26, HBA 7, HBD 3, PSA 111.88, QED 0.27
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccncc2)co1
InChIKey: ONXDSBZQWUWHRA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 460.49, ALogP 3.65, HBA 8, HBD 3, PSA 124.77, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccc(O)c(C(=O)O)c2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: LZLYQKCABTTYHA-GWORHGMCSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1646.71
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2ccsc2)co1
InChIKey: KAVIMWXSTVLBFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.53, ALogP 4.32, HBA 8, HBD 3, PSA 111.88, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@@H](O/N=C\c2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: MVMSCMXKRGCMDP-JWDQIAHRSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1692.82
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(-c2c(C)noc2C)co1
InChIKey: HPCHAHFHNCQQJC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 478.51, ALogP 3.86, HBA 9, HBD 3, PSA 137.91, QED 0.25
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1occc1Br
InChIKey: KEIVUSZDMGLEIZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ncco1
InChIKey: GAZMRTOTNDECNS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cocn1
InChIKey: HGTGVULEPQRUEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nccs1
InChIKey: PUFZIIVLLJVRDL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 400.46, ALogP 2.45, HBA 8, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccno1
InChIKey: YYNIZWVXZWEFEA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 384.39, ALogP 1.98, HBA 8, HBD 3, PSA 124.77, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)on1
InChIKey: VYOMLNMMWYPDOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 398.42, ALogP 2.29, HBA 8, HBD 3, PSA 124.77, QED 0.41
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nc(C)no1
InChIKey: KIUIYAHJRLTVRF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.41, ALogP 1.69, HBA 9, HBD 3, PSA 137.66, QED 0.4
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccoc1
InChIKey: XOVUJMYKTAPPTR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1
InChIKey: NFCNTLMYLMTDEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCCCCCCC/C=N\O[C@@H]1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C1
InChIKey: QCZBCJFPLSTILX-PDEYSTKQSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1622.82
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: XNPQHVAEYPMNED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCCCC/C=N\O[C@@H]1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C1
InChIKey: DPBCNCVINSGAJF-TYCSJECPSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1580.74
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\CCC(=O)O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CRXFCCKBVLNFNO-OPIWWSHHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1582.66
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)s1
InChIKey: QJAVXFUSSGAEFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)C1CC(C(F)(F)F)=NN1c1ccc2onc(N)c2c1
InChIKey: VKRACHJQVNYUOY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 569.57, ALogP 4.57, HBA 8, HBD 1, PSA 122.1, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JUNNDFJYIFBPGD-JIUSWKMHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1614.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc(CO)o2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ICKWYDBMMGBBMP-VOJXITEBSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1606.69
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: PLAUONRGKQSNFH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 540.52, ALogP 5.11, HBA 8, HBD 1, PSA 121.08, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: FCURRHNYTFIDQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 541.51, ALogP 4.35, HBA 8, HBD 2, PSA 147.1, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GUIFIUNGAJQXJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 558.51, ALogP 5.25, HBA 8, HBD 1, PSA 121.08, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccoc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZNROPJUZHSEPLF-SOKXTUCASA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1576.66
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: GBJUQIHMJNTHNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 559.5, ALogP 4.49, HBA 8, HBD 2, PSA 147.1, QED 0.23
Compound (SMILES): CC(C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1)c1ccc(-c2ccccc2S(C)(=O)=O)cc1
InChIKey: ZLQVPWBKOMDBTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 554.55, ALogP 5.67, HBA 8, HBD 1, PSA 121.08, QED 0.27
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1Cl
InChIKey: SRJYNJAMTKSQHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: RQUCFXKPNVVHSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.54, ALogP 4.92, HBA 8, HBD 2, PSA 147.1, QED 0.28
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccn1C
InChIKey: VSDUWIRSSWYOEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 2.34, HBA 7, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): CC(C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1)c1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: SJHSAZWYJHQZSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 572.54, ALogP 5.81, HBA 8, HBD 1, PSA 121.08, QED 0.2
Compound (SMILES): CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccncc1
InChIKey: RNXSFTSARFPJDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.43, ALogP 2.39, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccccc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QNZDLQZIBLEULD-CIBFKVMFSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1586.7
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccncc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JPHCHBMTYKNASA-JILQCZQPSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1587.69
Compound (SMILES): CC(C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: YIFZYHBZZKGCJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 573.53, ALogP 5.05, HBA 8, HBD 2, PSA 147.1, QED 0.21
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)o1
InChIKey: GYUXYROXDXSLDH-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc(C#N)cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: VPEVNEVVJOGBNS-HGTMDQSNSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1611.71
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Cl)co1
InChIKey: LGKVILKPRCDSRP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.85, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: VQBNZDYHKWNFIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 509.49, ALogP 4.29, HBA 9, HBD 1, PSA 108, QED 0.33
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(Br)co1
InChIKey: UNUGDTFIICVXIP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 462.3, ALogP 3.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc([N+](=O)[O-])o2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ILFPZTNBPWBYLV-IUXRZIDOSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1621.66
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: FTBGPPODBGKCHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 537.52, ALogP 5.91, HBA 7, HBD 1, PSA 90.18, QED 0.21
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)on1
InChIKey: VYOMLNMMWYPDOS-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 398.42, ALogP 2.29, HBA 8, HBD 3, PSA 124.77, QED 0.41
Compound (SMILES): CC(/C=N\O[C@@H]1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C1)=C\c1ccccc1
InChIKey: GSQHNYJFLXGIRF-YSVRNMQISA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1626.76
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccsc1
InChIKey: NFCNTLMYLMTDEB-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4CN4CCCC4)cc3)cc12
InChIKey: AALHKJFWUSBUMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 545.56, ALogP 6.3, HBA 7, HBD 1, PSA 90.18, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc(N(C)C)cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ISDACCJSANDAFS-VMIAEVAVSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1629.77
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
InChIKey: ZPVPYCVHNDXDMK-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 394.43, ALogP 2.39, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12
InChIKey: RASIDBNWCVIECX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 483.45, ALogP 4.56, HBA 7, HBD 1, PSA 107.25, QED 0.42
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-n4ccccc4=O)cc3F)cc12
InChIKey: BEEPJZYIKKHTQJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 497.41, ALogP 4.33, HBA 8, HBD 1, PSA 108.94, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: PXUONXFJABOVSQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.51, ALogP 4.64, HBA 6, HBD 1, PSA 104.28, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UGFPLWNIVZUDAI-HZQKVTCCSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1631.7
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: OJRDXFSQWLVJDP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 533.5, ALogP 4.78, HBA 6, HBD 1, PSA 104.28, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2cnc3ccccc3c2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FEELTELSSREQRS-WAUZEIFMSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1637.75
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-c3ccccc3CN3CC[C@H](O)C3)cc2)cc1
InChIKey: MHMSYXOVNQSRJW-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 535.57, ALogP 5.56, HBA 6, HBD 1, PSA 67.59, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc(O)c(C(=O)O)c2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: LZLYQKCABTTYHA-WMBWYFCDSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1646.71
Compound (SMILES): COc1ccc(/C=N\O[C@@H]2C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C3CCCCN3C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](C)O)C2)cc1OC
InChIKey: RAWJUEVVOMFGJB-VBSWMEIHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1646.75
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: JCRVSHIYHZCJJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 457.45, ALogP 4.84, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2c(F)c(F)c(F)c(F)c2F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UGVMXXDZSBQNDB-VGDRYAKSSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1676.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: MVMSCMXKRGCMDP-VVYPMIFOSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1692.82
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KBEKUNMCQFEIGR-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 588.7, ALogP 4.08, HBA 7, HBD 3, PSA 129.3, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1C[C@H](O/N=C\c2ccc3c(c2)Cc2ccccc2-3)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: XJQHRJMYKHSPLR-NNYISLIWSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1674.81
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DCZIYTBILZNMOD-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 586.73, ALogP 5.24, HBA 6, HBD 3, PSA 120.07, QED 0.27
Compound (SMILES): COc1ccc(/C=N\O[C@@H]2C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)N(C(=O)C3CCCCN3C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](C)O)C2)cc1O
InChIKey: HTXIMEIDWFNFAN-GITYUUEWSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1632.72
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: YSMGMSYFLKNYBR-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 572.7, ALogP 4.85, HBA 6, HBD 3, PSA 120.07, QED 0.29
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2cccc(C(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: AITZBZFYWFITNO-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 655.72, ALogP 5.1, HBA 7, HBD 5, PSA 171.95, QED 0.13
Compound (SMILES): CCCCCCCC/C=N\O[C@H]1CCN(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: AGSZSMCUVHJRTG-GJZHANRWSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1622.82
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: KAXIWCWRYDCUJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 471.41, ALogP 4.62, HBA 6, HBD 0, PSA 66.12, QED 0.3
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2cccc(CC(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LXQLUYFJPDAWDU-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 669.75, ALogP 5.03, HBA 7, HBD 5, PSA 171.95, QED 0.12
Compound (SMILES): CCCCC/C=N\O[C@H]1CCN(C(=O)C2CCCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: SFVTXQLMYKKDAJ-MWXQTIFKSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1580.74
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1
InChIKey: MRPLIGSOQUCMBC-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.44, ALogP 2.7, HBA 7, HBD 1, PSA 109.21, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\CCC(=O)O)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: IZOLRNLJOOOHIS-NXCGDWDGSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1582.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\CCc2ccccc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QPXAZLCJSOOCHP-DRQXOEPISA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1614.75
Compound (SMILES): CC(C)c1c(S(=O)(=O)Nc2cccc(O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: YABRRLWGFVDJNE-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 628.69, ALogP 5.71, HBA 7, HBD 5, PSA 149.09, QED 0.13
Compound (SMILES): CC(C)c1c(S(=O)(=O)NCc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KRIYGGGDUJATBE-LTRMXRMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 626.72, ALogP 5.68, HBA 6, HBD 4, PSA 128.86, QED 0.14
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCN(C)CC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RCHVIHWODXBJLB-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 601.74, ALogP 4, HBA 7, HBD 3, PSA 123.31, QED 0.29
Compound (SMILES): CC(C)c1c(S(=O)(=O)N(C)C)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: FVWZBBWAPPSBHO-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 546.66, ALogP 4.31, HBA 6, HBD 3, PSA 120.07, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc(CO)o2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YQJNWYFLSBYNRR-JDHBQPMXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1606.69
Compound (SMILES): CC(C)c1c(S(=O)(=O)N2CCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PTLGIFDFEVWAQZ-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMGCoA reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 558.67, ALogP 4.46, HBA 6, HBD 3, PSA 120.07, QED 0.3