lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC1c1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1
InChIKey: JJGXXKFMWXTDDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by thallium-flux based assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 374.31, ALogP 4.49, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccccc3Cl)n2)CC1
InChIKey: SXGZOLCUDLIDME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.87, ALogP 3.82, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3cccc(Cl)c3)n2)CC1
InChIKey: ZCGPPMBYNSBCSY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.87, ALogP 3.82, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IHMZNQJZKXZURQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.87, ALogP 3.82, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)n2)cc1
InChIKey: PAMYMTGRANUGRI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.45, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)CC1
InChIKey: VWUWLLOUELYXGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.44, ALogP 3.04, HBA 4, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccc(O)cc3)n2)CC1
InChIKey: JYPSHDNVVPOVKS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.42, ALogP 2.87, HBA 4, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: BCTYOAAXWLRPST-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.43, ALogP 3.17, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)n2)cc1F
InChIKey: KKLCHMHRQYOXHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.44, ALogP 3.62, HBA 3, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(-c3ccc(C(C)C)cc3)n2)CC1
InChIKey: RCRIHMQHFVBHOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.51, ALogP 4.29, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C(F)(F)F)CC3)n2)cc1
InChIKey: YGZOANCECQRDFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.41, ALogP 3.58, HBA 4, HBD 0, PSA 74.06, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C4CCCCC4)CC3)n2)cc1
InChIKey: QREDRCDTJQGTDZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.56, ALogP 4.6, HBA 4, HBD 0, PSA 74.06, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(c2ccncc2)CC1
InChIKey: OUYHTPSFUDTANF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.49, ALogP 3.71, HBA 4, HBD 0, PSA 63.16, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(c2ccccc2)CC1
InChIKey: UAMBUXXPGFLJKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.5, ALogP 4.32, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(c4ccccc4)CC3)n2)cc1
InChIKey: FUUXUBXAMMJPER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.51, ALogP 4.19, HBA 4, HBD 0, PSA 74.06, QED 0.65
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)CC1
InChIKey: UBGWRILMPCGGCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.48, ALogP 2.33, HBA 5, HBD 0, PSA 77.3, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)n2)cc1
InChIKey: PCUOBHSMOPRVIS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.52, ALogP 2.87, HBA 5, HBD 0, PSA 77.3, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)n2)cc1
InChIKey: JAHZHCMFRSFBRR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.54, ALogP 3.26, HBA 5, HBD 0, PSA 77.3, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(N2CCOCC2)CC1
InChIKey: JSLBDPOKXDOGEP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.51, ALogP 2.23, HBA 5, HBD 0, PSA 62.74, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(c2cnco2)CC1
InChIKey: MGXJSSQNVJXMOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.45, ALogP 3.3, HBA 5, HBD 0, PSA 76.3, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(-c2ccc(O)cc2)n1)N1CCC(c2cnco2)CC1
InChIKey: MTLKAXHJYCSMPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.44, ALogP 3.01, HBA 6, HBD 1, PSA 96.53, QED 0.74
Compound (SMILES): Nc1ccc(-c2cccc(S(=O)(=O)N3CCC(c4cnco4)CC3)n2)cc1
InChIKey: YHZDPZZGYWLADD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.46, ALogP 2.89, HBA 6, HBD 1, PSA 102.32, QED 0.69
Compound (SMILES): NCc1ccc(-c2cccc(S(=O)(=O)N3CCC(c4cnco4)CC3)n2)cc1
InChIKey: IACMUFTVQPKVEC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.49, ALogP 2.76, HBA 6, HBD 1, PSA 102.32, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2cccc(S(=O)(=O)N3CCC(c4cnco4)CC3)n2)cc1
InChIKey: HDZDPNHESRTXDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.45, ALogP 3, HBA 6, HBD 1, PSA 113.6, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCCC3c3ccccc3)n2)cc1
InChIKey: BGPRJULYYMDQKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.51, ALogP 4.54, HBA 4, HBD 0, PSA 74.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(c2cnc[nH]2)CC1
InChIKey: OWUKITXDOLAVPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.46, ALogP 3.04, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCCC(c2cnc[nH]2)C1
InChIKey: UBQDXJDAINPPJL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.46, ALogP 3.04, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCCCC1c1cnc[nH]1
InChIKey: YVQZXFQGNDBOKU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.46, ALogP 3.39, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCC(c2nnn[nH]2)CC1
InChIKey: JWZCGVVZELPBOS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.44, ALogP 1.83, HBA 6, HBD 1, PSA 104.73, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCCC(c2nnn[nH]2)C1
InChIKey: CMHURGYOAONMHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.44, ALogP 1.83, HBA 6, HBD 1, PSA 104.73, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(-c2ccccc2)n1)N1CCCCC1c1nnn[nH]1
InChIKey: ZLRWOMPEFRVEGD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.44, ALogP 2.18, HBA 6, HBD 1, PSA 104.73, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCC4)C3)n2)cc1
InChIKey: XHCMSJHYEVLGDK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.46, ALogP 2.09, HBA 5, HBD 0, PSA 77.3, QED 0.83
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1
InChIKey: SVYOMVHROVSULW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.45, ALogP 1.94, HBA 5, HBD 0, PSA 77.3, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)C3)n2)cc1
InChIKey: DGJZUSAHCNSQGL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.49, ALogP 2.48, HBA 5, HBD 0, PSA 77.3, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)C3)n2)cc1
InChIKey: HETVZUFXOVGITC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 396.52, ALogP 2.87, HBA 5, HBD 0, PSA 77.3, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCOCC4)C3)n2)cc1
InChIKey: OUYPFRFSSZKQPS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.49, ALogP 1.72, HBA 6, HBD 0, PSA 86.53, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3C(=O)O)n2)cc1
InChIKey: MPFZYRPEJBNKBI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.39, ALogP 1.86, HBA 5, HBD 1, PSA 111.36, QED 0.89
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC3c3nnn[nH]3)n2)cc1
InChIKey: GBHRPQSHDHVTQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.42, ALogP 1.66, HBA 7, HBD 1, PSA 128.52, QED 0.73
Compound (SMILES): c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: MQZPYETZVNYYQX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 260.34, ALogP 4.43, HBA 0, HBD 2, PSA 31.58, QED 0.55
Compound (SMILES): Cc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: WTLNTAOAOGCUFP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 274.37, ALogP 4.74, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: MSBWMXCJFZUOMC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 290.37, ALogP 4.44, HBA 1, HBD 2, PSA 40.81, QED 0.57
Compound (SMILES): Clc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: KBSXWAVEQKPOAM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.79, ALogP 5.09, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): Fc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: RKPXYDWVYNGSFN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.33, ALogP 4.57, HBA 0, HBD 2, PSA 31.58, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: ASIILCRPNOUHLG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 328.34, ALogP 5.45, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1
InChIKey: WZERBFWTCLQTIC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.35, ALogP 4.31, HBA 1, HBD 2, PSA 55.37, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VSWDTAUHSHNDKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of purified human N-terminal His-tagged PK-L by LDH-coupled continuous assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 305.34, ALogP 4.34, HBA 2, HBD 2, PSA 74.72, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]cc(CCc3c[nH]c4ccccc34)c12
InChIKey: OOMMEMFNWAJEIW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.34, ALogP 4.34, HBA 2, HBD 2, PSA 74.72, QED 0.43
Compound (SMILES): Fc1cc(Cl)cc2c(CCc3c[nH]c4ccccc34)c[nH]c12
InChIKey: BOPICYUOCJVXDE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.78, ALogP 5.23, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): O=C(C(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: VOUJHLROTVTYMT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of purified methicillin-resistant Staphylococcus aureus N-terminal His-tagged pyruvate kinase by LDH-coupled continuous assay
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.31, ALogP 3.71, HBA 2, HBD 2, PSA 65.72, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MAKVXIUNQHYAPX-UPKUDDMJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1107.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: PXWQVOUQYPMEME-NMZKVUILSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1094.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C#Cc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MZOKCLGAIIRHDG-KHFWCYFCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1088.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(CCc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MRQUIOMXZIGPPW-KHFWCYFCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1092.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)Nc3nc4cc(C(=O)N[C@H]5C[C@@H](C(=O)N[C@@H]6CCCc7ccccc76)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C5)ccc4s3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SYZOGRWMVSXFBX-OVCCXHLHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1164.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)Nc3ncc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)o3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: VYZMHQWZWYAOIA-QLYDQGARSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1098.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: LDVMHSURAWAEBW-YUTDAYPPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1078.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SUVGZSPIXFUCLS-NQFXVQPCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1070.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H](C)c3cccc(F)c3F)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XKVHXUXRQUCUTL-XNSIXTBXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1088.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H](COC)c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XZWQAFLMOTZHHO-DFNGJWONSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1082.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](COC)c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: XZWQAFLMOTZHHO-UICOXBBFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1082.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCNCCCCNCCCN)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: CIWSKTYTWYRRIW-ONVBUOODSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1367.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCNCCCNCCCCNCCCN)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: ZMXKIYQYKSPEKG-ZLUZKAKLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1424.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCNCCCCNCCCN)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: GDKDASNHAMUPQR-ZLUZKAKLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1466.96
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCN(CCCCN(CCCNC(=N)N)C(=N)N)C(=N)N)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: SLEYXAFJLKXZIB-ZLUZKAKLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1593.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKNZTCAURQRTCY-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: MWPKBYPHINXLGS-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: AIHHSLLQSRUQIA-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(OC(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: APJOVJKWLATWSU-LALXJTNGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 656.63, ALogP 5.87, HBA 9, HBD 1, PSA 103.74, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PZIBOPQOMMNWBQ-LALXJTNGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 640.63, ALogP 5.99, HBA 8, HBD 1, PSA 94.51, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DSPINUQBRPPQOY-QLQYKETESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.63, ALogP 5.87, HBA 7, HBD 1, PSA 85.28, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(OC(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OLLYZHAQVQRWOV-LALXJTNGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 640.63, ALogP 6.63, HBA 8, HBD 1, PSA 94.51, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DQVUCDBOFDTXMU-LALXJTNGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 624.64, ALogP 6.75, HBA 7, HBD 1, PSA 85.28, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C(/C)c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: QWZRHATYSBQMPY-BOABNOFISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 638.66, ALogP 7.14, HBA 7, HBD 1, PSA 85.28, QED 0.08
Compound (SMILES): O=C(C[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-MYIIYREOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-HWRSHNTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): O=C(C[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-WHGNQHRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-PUKDPIPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): Oc1ccc2c3c1OC1C34CCN(CC3CC3)C(C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-MZLSZBLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: UDWHXUFQPRIEMX-CYHLOYCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 471.56, ALogP 2.79, HBA 6, HBD 3, PSA 94.39, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: MMNHYWPAMYAKGY-SIOBRPEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 485.58, ALogP 2.47, HBA 6, HBD 3, PSA 94.39, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: HKIHGXVMQLQUIN-LBWTYPISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.61, ALogP 2.51, HBA 6, HBD 3, PSA 94.39, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-YRQYNMHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-KLGLPFMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes without cerebellum
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC
InChIKey: WFZZPLAPENBNIY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.5, ALogP 3.85, HBA 6, HBD 1, PSA 55.85, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2Cl)cc(OC)c1OC
InChIKey: XCPHVIHDGLUGTG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 439.94, ALogP 4.5, HBA 6, HBD 1, PSA 55.85, QED 0.57
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC
InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2OC)cc(OC)c1OC
InChIKey: UTWCNMUGRHCKNE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 435.52, ALogP 3.86, HBA 7, HBD 1, PSA 65.08, QED 0.6
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccnc2ccccc12
InChIKey: DRLYQGOJGGELFQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1-c1ccnc2ccccc12
InChIKey: OWGBNDVAAXWRCD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cccc2ncccc12
InChIKey: DXOUGEWPGDMNOM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): COc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(OC)c1OC
InChIKey: OTMZESJOOWWVGH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.52, ALogP 3.5, HBA 8, HBD 1, PSA 73.15, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)c1
InChIKey: NKMOOGGPYILCOG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.47, ALogP 3.84, HBA 5, HBD 1, PSA 46.62, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIKey: HCVDCGIODJNTBK-XXBGQOOISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): COc1ccc2ncc(=O)n(CC(N)C3(F)CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: ZIHZRRYJVFYYED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 496.54, ALogP 1.9, HBA 9, HBD 3, PSA 133.39, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FJUWRLLLLGXJSJ-XZGHGWGCSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 3750.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)Cn1cc(COC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JGJWAGCFHIVACV-UKYWSJKFSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 3750.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)Cn1cc(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JCQDYDZJXJNLBS-KOILWUGOSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 3750.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MRLIFJCZAUTLHT-MEUAIOMFSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3792.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PEMGBPFVTHRMTI-UGJKUMDUSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3792.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OGCFLHJDNSJCLR-BSSCTPJRSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 3792.26
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: LOCXTNZLHSRNBO-TWAKTDDJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3832.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UQHSXVSYGBICJR-YUUTZFAKSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 3792.26