lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)c1cccc(-c2cccc(O)c2)c1
InChIKey: XBCKYIKWMVZZFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 54.26 nM (pChEMBL 7.269999980926514)
Descriptors: MW 432.52, ALogP 4.41, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1F
InChIKey: BAOKVGDZMWCKBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 14.48 nM (pChEMBL 7.840000152587891)
Descriptors: MW 408.47, ALogP 4.78, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1F
InChIKey: KQDWCMQFWQNZTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.45, ALogP 4.39, HBA 4, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1F
InChIKey: UVNBAMGRKKPWRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.5, ALogP 5.17, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)c(F)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: VBEINGUKLZGYFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 420.48, ALogP 4.93, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCCC2)c(F)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: ZRKXCNWYHIXJSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 44.32 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.51, ALogP 5.32, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c(F)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: VVOJBOFLFCFASR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 129.25 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.48, ALogP 4.16, HBA 5, HBD 2, PSA 71.03, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1Cl
InChIKey: DLDWJRFVQJTSAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 85.32 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.93, ALogP 5.3, HBA 4, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1Cl
InChIKey: JDBQXGHMOUXSSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 27.58 nM (pChEMBL 7.559999942779541)
Descriptors: MW 410.9, ALogP 4.91, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1Cl
InChIKey: XCBVLFIHWFQICX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 158.46 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.96, ALogP 5.69, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)c(Cl)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: RGNMJFKNQHGZMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 17.85 nM (pChEMBL 7.75)
Descriptors: MW 436.94, ALogP 5.44, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c(Cl)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: MSLVOCOHTAIVGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 77.45 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.94, ALogP 4.68, HBA 5, HBD 2, PSA 71.03, QED 0.54
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)c(Cl)c1)c1cccc(-c2cccc(O)c2)c1
InChIKey: LLZKIMQLMFUUPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 125.82 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.97, ALogP 5.07, HBA 5, HBD 2, PSA 71.03, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)c(-c2cccc(O)c2)c1O
InChIKey: GRQAFWNNXGJOJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 71.89 nM (pChEMBL 7.139999866485596)
Descriptors: MW 436.51, ALogP 4.36, HBA 6, HBD 3, PSA 91.26, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCCN(C)C)cc2)c(-c2cccc(O)c2)c1O
InChIKey: CGWQJYYROPLPQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ATP measured luminescence by ADP-Glo Kinase assay
Measurement: IC50 = 344.61 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.48, ALogP 3.97, HBA 6, HBD 3, PSA 91.26, QED 0.51
Compound (SMILES): O=C(O)CCCc1nc2ccccc2c(=O)[nH]1
InChIKey: IWUFDMAFCDCNMQ-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 1.33, HBA 3, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(C#N)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: HDEUIXPAGMWAJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 550.15, ALogP 4.71, HBA 5, HBD 0, PSA 70.89, QED 0.48
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: GMHKDASFRJNUHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.14, ALogP 4.84, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(C)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: DEYKOEXQQNSWIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.16, ALogP 5.14, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: ISEQOZLGRBFKIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3F)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: ABASRKIVZOVMJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3cccc(F)c3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: CCUUWFNDMFXJMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)c2ccccc2)CC1
InChIKey: SMDNZVVICMOXQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 319.9 nM (pChEMBL 6.5)
Descriptors: MW 494.66, ALogP 4.01, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)c2cccc(Cl)c2)CC1
InChIKey: CZVUOZPEWVPBHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.1, ALogP 4.67, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: XPECTIYHOMHYFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.11, ALogP 4.62, HBA 4, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: SLYIYGVSFHAPKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.17, ALogP 4.16, HBA 5, HBD 0, PSA 81.24, QED 0.46
Compound (SMILES): CC(=O)N(CCCN1CCN(Cc2ccc(F)cc2)CC1C)c1ccc(C)c(Cl)c1
InChIKey: GEXMXJGDZSRNBT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 2158 nM (pChEMBL 5.670000076293945)
Descriptors: MW 431.98, ALogP 4.74, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): Cc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)c2ccc(F)cc2)cc1Cl
InChIKey: XTAWWFMNDKGXAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 204.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 512.04, ALogP 6.17, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CC(=O)N1CCCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)C1
InChIKey: MSZZGUPVRPUTFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 259.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): Cc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIKey: NABRBUNCQKXEBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.18, ALogP 4.39, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): Cc1ccc(N(CCCN2CCN(Cc3ccc(F)cc3)CC2C)C(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1Cl
InChIKey: IRXPYSOEJZVFBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 605.2, ALogP 6.27, HBA 4, HBD 0, PSA 47.1, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2C[C@@H]3C[C@H]2CN3Cc2ccc(F)cc2)c2ccc(C)c(Cl)c2)CC1
InChIKey: UAGFQQUWGUKWFT-NSOVKSMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 541.11, ALogP 4.73, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCCN(Cc3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: AOCCUSCVPQOIRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)C[C@H]2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: ISEQOZLGRBFKIV-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: ISEQOZLGRBFKIV-QHCPKHFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.13, ALogP 4.98, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccc(C#N)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: HEOXWLCNPNPOPJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 239.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.09, ALogP 4.32, HBA 5, HBD 0, PSA 70.89, QED 0.54
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCN(c3ccc(C#N)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIKey: DIMUQDYNQQZMJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 536.12, ALogP 4.71, HBA 5, HBD 0, PSA 70.89, QED 0.51
Compound (SMILES): N#Cc1ccc(N2CCN(CCC(NC(=O)C3CCCCC3)c3ccccc3)CC2)cc1
InChIKey: YTBHPCQNWRHYOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.6, ALogP 4.51, HBA 4, HBD 1, PSA 59.37, QED 0.7
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: HTLITQCTVJDOQP-SNVBAGLBSA-N
Target: Hexosaminidase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVB3
Assay: Inhibition of human recombinant beta-hexosaminidase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.22, ALogP 3.81, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccccc2)c1=O
InChIKey: SKXLXCHLHXRVDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 1.61, HBA 6, HBD 1, PSA 82.33, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccccc1Cn1ccc(=O)n(C)c1=O
InChIKey: BDILHUQEGGJGAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.92, HBA 6, HBD 1, PSA 82.33, QED 0.71
Compound (SMILES): Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O
InChIKey: OITGUMJRGHZYTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.83, ALogP 2.27, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2cccc(Cl)c2)c1=O
InChIKey: CJUAZIFXYAWWMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.83, ALogP 2.27, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: OFLAFAABRXNORI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.83, ALogP 2.27, HBA 6, HBD 1, PSA 82.33, QED 0.69
Compound (SMILES): Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2cc(Cl)ccc2Cl)c1=O
InChIKey: MTHKZUVVPZSPRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.28, ALogP 2.92, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): CCCn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O
InChIKey: JGSFGNJIQJBBCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 3.14, HBA 6, HBD 1, PSA 82.33, QED 0.6
Compound (SMILES): C=CCn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O
InChIKey: PIKVXZHLPFBQRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.87, ALogP 2.92, HBA 6, HBD 1, PSA 82.33, QED 0.56
Compound (SMILES): Cc1cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c(=O)n(C)c1=O
InChIKey: VJZQWAQILZENCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 2.57, HBA 6, HBD 1, PSA 82.33, QED 0.67
Compound (SMILES): Cn1c(=O)c(F)cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O
InChIKey: NGWUCQVICFJSMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.82, ALogP 2.41, HBA 6, HBD 1, PSA 82.33, QED 0.67
Compound (SMILES): Cn1c(=O)c(Cl)cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O
InChIKey: WFFCWBLLNZCAMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.28, ALogP 2.92, HBA 6, HBD 1, PSA 82.33, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: IICMJNPIXAQOHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 79280 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.42, ALogP 2.31, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3C)c2=O)c1
InChIKey: DKONILUAMRIDPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 68770 nM (pChEMBL 4.159999847412109)
Descriptors: MW 377.44, ALogP 2.62, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3Cl)c2=O)c1
InChIKey: KHFVLDFREXVABG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 15680 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.86, ALogP 2.97, HBA 5, HBD 1, PSA 73.1, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: SZHXGERSHQIEKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.86, ALogP 2.97, HBA 5, HBD 1, PSA 73.1, QED 0.72
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl
InChIKey: CJWIAADTGXVZHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.7, ALogP 3.66, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: HNEHAGHKJRFFAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.29, ALogP 2.77, HBA 5, HBD 1, PSA 73.1, QED 0.68
Compound (SMILES): O=C(Cn1ccc(=O)n(Cc2cccc3ccccc23)c1=O)Nc1ccccc1Cl
InChIKey: QKMZADHMGOOKGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 pre-incubated with compound before enzyme addition using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 44540 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.87, ALogP 3.5, HBA 5, HBD 1, PSA 73.1, QED 0.54
Compound (SMILES): OC(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: BCCFQUWDYFMVKZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.39, ALogP 5.17, HBA 3, HBD 1, PSA 26.71, QED 0.52
Compound (SMILES): OC(CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: OKSUXSKEZHORAD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 362.27, ALogP 2.7, HBA 4, HBD 1, PSA 39.6, QED 0.91
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: PRRTWFYLGGURKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 361.28, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): OC(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: NVJQBGMNXCVJKP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.27, ALogP 3.44, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1
InChIKey: YEPXITWWAYYSNH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.27, ALogP 3.44, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1
InChIKey: UNPJIPDSNDJQJN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.28, ALogP 4.32, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): OC(CN1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1
InChIKey: DPPRZASFFUKMDU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.73, ALogP 3.96, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1
InChIKey: FBLXGXZXGWUZBO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.73, ALogP 3.96, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)cc1
InChIKey: XJMAXELUJLRZJX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.28, ALogP 3.21, HBA 5, HBD 1, PSA 69.85, QED 0.61
Compound (SMILES): OC(CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(Br)cc1
InChIKey: NTEMERIBGGTOSP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.17, ALogP 4.61, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): OC(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Br)cc1
InChIKey: FVRCBNJDHKEBTG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.17, ALogP 4.61, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)c(C)c1
InChIKey: HEETWJGIXCGYQE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.34, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CC(O)c2ccc(Br)cc2)CC1
InChIKey: FTPBHKKENSELJJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.31, ALogP 3.31, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)c1
InChIKey: CWZALOIEIACJHL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.31, ALogP 3.31, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)cc1
InChIKey: VILWGGMKHQCIJJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of NH2-terminal glutathione S-transferase fused human recombinant IGF-IR catalytic domain expressed in insect cells using poly(Glu:Tyr) substrate by ELISA-based assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.31, ALogP 3.31, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2cnc(Nc3cccc(OC)c3)c([N+](=O)[O-])c2)c1
InChIKey: OKOJSEUAVJWEON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of IL4-induced JAK2 autophosphorylation in human HT-29 cells by SDS-polyacrylamide gel electrophoresis and Western blot method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.39, ALogP 4, HBA 7, HBD 2, PSA 115.62, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])c2)c1
InChIKey: HMSQZVWLJAKTIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of IL4-induced JAK2 autophosphorylation in human HT-29 cells by SDS-polyacrylamide gel electrophoresis and Western blot method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 463.49, ALogP 3.59, HBA 8, HBD 1, PSA 110.07, QED 0.42
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cnc(N2CCCCC2)c(C(=O)O)c1
InChIKey: HUZSEHZORCSOAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of IL4-induced JAK2 autophosphorylation in human HT-29 cells by SDS-polyacrylamide gel electrophoresis and Western blot method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.45, ALogP 2.88, HBA 5, HBD 2, PSA 99.6, QED 0.83
Compound (SMILES): CCCCN(C)c1ncc(NS(=O)(=O)c2ccccc2C)cc1C(=O)O
InChIKey: CSVPIRCCCXVMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of IL4-induced JAK2 autophosphorylation in human HT-29 cells by SDS-polyacrylamide gel electrophoresis and Western blot method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 377.47, ALogP 3.13, HBA 5, HBD 2, PSA 99.6, QED 0.73
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AOYZKUMTEYCRDS-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.45, ALogP 3.64, HBA 5, HBD 1, PSA 89.54, QED 0.49
Compound (SMILES): CCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: UQPTUNNZRQYDPH-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.47, ALogP 4.03, HBA 5, HBD 1, PSA 89.54, QED 0.46
Compound (SMILES): CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: CPJZBAKYBNKFMF-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.5, ALogP 4.42, HBA 5, HBD 1, PSA 89.54, QED 0.42
Compound (SMILES): CCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: AEZYKYDDRKCISD-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.53, ALogP 4.81, HBA 5, HBD 1, PSA 89.54, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: UOIHXXCRGILGCH-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 361.42, ALogP 3.25, HBA 5, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.46, ALogP 3.64, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): CC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: MPZVBZOUJBIZJW-FXBPSFAMSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.49, ALogP 4.03, HBA 6, HBD 2, PSA 105.06, QED 0.25
Compound (SMILES): CCC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PDQKEQLKPQERPS-PYCFMQQDSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.52, ALogP 4.42, HBA 6, HBD 2, PSA 105.06, QED 0.23
Compound (SMILES): CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-KGENOOAVSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: PSORSGLVGFXCQD-STZFKDTASA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.49, ALogP 3.81, HBA 6, HBD 1, PSA 94.06, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N\O)cc1
InChIKey: OXSUHSQWSLABCN-UNOMPAQXSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.43, ALogP 3.25, HBA 6, HBD 2, PSA 105.06, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: ASVDUHBVSWJLMH-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 355.39, ALogP 3.68, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYAHPCRLRYMRKZ-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.42, ALogP 4.07, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIKey: JYSYYDMPWQQABN-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.44, ALogP 4.46, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: OMMISLZOHBCZNJ-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 4.22, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: WBLGLTDVRSSMGF-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.39, ALogP 4.61, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: JROXMUKXHVGXGD-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.41, ALogP 5, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1
InChIKey: VFYZSCJFFKGKCS-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.42, ALogP 3.77, HBA 6, HBD 1, PSA 98.77, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: OSFLKQQQDBTMGT-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.26, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1ccc(N[S+]([O-])C(C)(C)C)cc1
InChIKey: BUTDAKFMSUKQHY-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.56, HBA 5, HBD 2, PSA 98.33, QED 0.58
Compound (SMILES): CC(C)(C)[S+]([O-])Nc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: SAEKEXFKKPKBGG-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenzyl ester as substrate measured for 180 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 3.17, HBA 5, HBD 2, PSA 98.33, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCO)cc1
InChIKey: LDFVFAFYMOXYNX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.49, ALogP 2.16, HBA 6, HBD 3, PSA 121.8, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCO)cc1
InChIKey: OMVZRWSTCVAYPK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.47, ALogP 2.59, HBA 7, HBD 2, PSA 119, QED 0.52