lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(=O)O)c(Cl)c3C)CC2)ccc1Cl
InChIKey: CCAQOZWYQVEECM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.29, ALogP 2.55, HBA 6, HBD 1, PSA 87.9, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](C)C2)ccc1Cl
InChIKey: AVNJJXHDGSMSJP-LLVKDONJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.3, ALogP 4.26, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIKey: AVNJJXHDGSMSJP-NSHDSACASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.3, ALogP 4.26, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H](CO)C2)ccc1Cl
InChIKey: GZBXKQHIVDHCTD-ZDUSSCGKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.3, ALogP 3.24, HBA 6, HBD 1, PSA 70.83, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@H]2C)ccc1Cl
InChIKey: IVKFQLKYENCRSP-LLVKDONJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.3, ALogP 4.26, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1Cl
InChIKey: IVKFQLKYENCRSP-NSHDSACASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.3, ALogP 4.26, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)ccc1Cl
InChIKey: ABOUIZXLCVAWOB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.83, ALogP 3.22, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(F)c3C)CC2)ccc1Cl
InChIKey: GPFGZPXVTNEPLN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.82, ALogP 3.36, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)ccc1Cl
InChIKey: RACCFEWZMUXOKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.73, ALogP 3.98, HBA 5, HBD 0, PSA 50.6, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)ccc1Cl
InChIKey: WXVCARJCVBSLBW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.73, ALogP 3.83, HBA 5, HBD 0, PSA 50.6, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(C#N)c3C)CC2)ccc1Cl
InChIKey: UFASRIQDWMMSTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.84, ALogP 3.09, HBA 6, HBD 0, PSA 74.39, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(NC(C)=O)c3C)CC2)ccc1Cl
InChIKey: HIBOFUWKSSPSRJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.88, ALogP 3.18, HBA 6, HBD 1, PSA 79.7, QED 0.72
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3cc(Cl)c(C(F)(F)F)n3)CC2)ccc1Cl
InChIKey: LBXBGARDGWQLIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.25, ALogP 3.57, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIKey: LSDONSNNNMALIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.25, ALogP 4.58, HBA 5, HBD 0, PSA 50.6, QED 0.57
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(C)C)CC2)ccc1Cl
InChIKey: JMGHQLHLSYMMBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.33, ALogP 4.69, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccc3)CC2)ccc1Cl
InChIKey: MSYMTZAXOWPKOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 513.35, ALogP 5.23, HBA 5, HBD 0, PSA 50.6, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CO)CC2)ccc1Cl
InChIKey: VKZVZRUJYXLBOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.27, ALogP 3.06, HBA 6, HBD 1, PSA 70.83, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN)CC2)ccc1Cl
InChIKey: PFECKMSFPMPGLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.29, ALogP 3.02, HBA 6, HBD 1, PSA 76.62, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN(C)C)CC2)ccc1Cl
InChIKey: AREUOMXQUXCLHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.35, ALogP 3.63, HBA 6, HBD 0, PSA 53.84, QED 0.61
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CNC(C)=O)CC2)ccc1Cl
InChIKey: RGZRWOZTUFRQEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.33, ALogP 3.2, HBA 6, HBD 1, PSA 79.7, QED 0.65
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3ncc(Cl)c3C)CC2)ccc1Cl
InChIKey: VBJWUCGTNNKPQE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.28, ALogP 2.86, HBA 5, HBD 0, PSA 50.6, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIKey: GJORGSVJQAGZKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.83, ALogP 3.22, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZOUBLBCOBIKVFR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.25, ALogP 3.87, HBA 4, HBD 0, PSA 41.37, QED 0.76
Compound (SMILES): Cc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: JPTGBTQFDGNNAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.28, ALogP 4.17, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): CCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: DERJUQSPGPHSQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.3, ALogP 4.26, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC(C)C)c2)CC1
InChIKey: FOCDXZMZPHBJOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.33, ALogP 4.65, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C)c1Cl
InChIKey: GDNFOMQMDMJSPJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.3, ALogP 4.18, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(F)c1Cl
InChIKey: PRWWZFDTSMOIMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.27, ALogP 4.01, HBA 5, HBD 0, PSA 50.6, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(Cl)c1Cl
InChIKey: XLMSJJASCLFBNY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.72, ALogP 4.53, HBA 5, HBD 0, PSA 50.6, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(Br)c1Cl
InChIKey: XODNHCPVNXDDHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.17, ALogP 4.64, HBA 5, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C(=O)O)c1Cl
InChIKey: LKRVKWUQSFYYCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.29, ALogP 3.57, HBA 6, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C(N)=O)c1Cl
InChIKey: IVRCNMBAKTYCPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.3, ALogP 2.97, HBA 6, HBD 1, PSA 93.69, QED 0.69
Compound (SMILES): CNC(=O)c1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(OC)c1Cl
InChIKey: KMQMSBDZHYYTAY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.33, ALogP 3.23, HBA 6, HBD 1, PSA 79.7, QED 0.67
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C(=O)N(C)C)c1Cl
InChIKey: AFQAOUGZKYKDEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.36, ALogP 3.58, HBA 6, HBD 0, PSA 70.91, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CO)c1Cl
InChIKey: ZOYYBFIYIQLFAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.3, ALogP 3.37, HBA 6, HBD 1, PSA 70.83, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CN)c1Cl
InChIKey: QTGQTIPBPXRTJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.32, ALogP 3.33, HBA 6, HBD 1, PSA 76.62, QED 0.71
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HTYBEXPZARGDNU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3/MIP-1alpha-induced chemotaxis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.8, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: LCTCYAGFVOXOAL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 386.81, ALogP 3.21, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PLVKJOZLUYCUSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.25, ALogP 3.87, HBA 4, HBD 0, PSA 41.37, QED 0.76
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: HBCMVDIOORTSMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.7, ALogP 3.98, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIKey: GPHYWGCAVGTJJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.83, ALogP 3.52, HBA 4, HBD 0, PSA 41.37, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIKey: CYBYHKCWHVLMLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3/MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 416.83, ALogP 3.22, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-KZDWWKKTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): Cl.Clc1ccc(N(CC2CNCC2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-BHDTVMLSSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibition of human recombinant pepsin C expressed in Escherichia coli using Dabcyl-E-R-Nle-F-L-S-F-P-EDANS as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): Cl.Clc1ccc(N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-JUDYQFGCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in CHO cells using RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET-based enzymatic assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: REBYUGZHCQXTSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.46, ALogP 4.66, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: XMKAPKONJGDUHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.4, ALogP 4.33, HBA 6, HBD 1, PSA 85.84, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: PZBXENJWAVRDLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.42, ALogP 4.13, HBA 6, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: JAQCCCWUMSQYML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.42, ALogP 4.13, HBA 6, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): COc1ccc(-n2cc3nc(C)nc(NC(C)=O)c3n2)cc1
InChIKey: DVBBZUNFRQPEHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 297.32, ALogP 2.09, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): COc1ccc(-n2cc3nc(C)nc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: PEWABPMWMWMWQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1ccc(-n2cc3nc(C)nc(NC(=O)Cc4ccccc4)c3n2)cc1
InChIKey: MOYQYYYVYOOERO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.42, ALogP 3.31, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(-n2cc3nc(C)nc(NC(=O)c4ccco4)c3n2)cc1
InChIKey: RBZCJPDUQJXSKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.35, ALogP 2.98, HBA 7, HBD 1, PSA 95.07, QED 0.61
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(C)=O)c3n2)cc1
InChIKey: UQSQDSLYDMJPFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 359.39, ALogP 3.45, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: SLBHWADPYWJYRK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)Cc4ccccc4)c3n2)cc1
InChIKey: YPPVOAWJYBDVEG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.49, ALogP 4.67, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): Cc1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: WPEIVTYFISHOQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.47, ALogP 4.61, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): Cc1nc(N(C(=O)c2ccco2)C(=O)c2ccco2)c2nn(-c3ccccc3)cc2n1
InChIKey: VHWUPCVBJXESFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.39, ALogP 3.8, HBA 8, HBD 0, PSA 107.26, QED 0.41
Compound (SMILES): O=C(c1ccco1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: ATZGHDIPHMJNDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.46, ALogP 5.16, HBA 8, HBD 0, PSA 107.26, QED 0.32
Compound (SMILES): Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: VCJVBLBICBKOAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B adenosine receptor transfected in CHO cells assessed as inhibition of NECA-induced cyclic AMP production after 10 mins by competitive protein binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: OSXQTDKHWVGIFS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B adenosine receptor transfected in CHO cells assessed as inhibition of NECA-induced cyclic AMP production after 10 mins by competitive protein binding assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: MLXRXENPLDYOCG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B adenosine receptor transfected in CHO cells assessed as inhibition of NECA-induced cyclic AMP production after 10 mins by competitive protein binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.35, ALogP 2.99, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(N)c3n2)cc1
InChIKey: YXEMTTSUPLSCHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 317.35, ALogP 3.07, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): CC(=O)Nc1nc(C)nc2cn(-c3ccccc3)nc12
InChIKey: AXWJFYYKWIABKT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.29, ALogP 2.08, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: FABCEMYYUZWPKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 329.36, ALogP 3.38, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: YIYCMRYEOUXQND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)Cc2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: CFJGGVBAABFYDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.39, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)c2nn(-c3ccccc3)cc2n1
InChIKey: CIDDCEIACLQQTP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.32, ALogP 2.97, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2cccnc2)c2nn(-c3ccccc3)cc2n1
InChIKey: RIHPLGXUJSXXIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 330.35, ALogP 2.77, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)c2ccncc2)c2nn(-c3ccccc3)cc2n1
InChIKey: JRRPCPLKVMVFRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 330.35, ALogP 2.77, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: FNPYAJXNRFXJOA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 329.36, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: HEESOUVUMWQTLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.43, ALogP 4.73, HBA 5, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: BPAIIDIEIANVEX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): CC(C)[Si](O[C@H](C)C[C@@H](O)C(F)(F)C(=O)c1ccc2c(c1)OCO2)(C(C)C)C(C)C
InChIKey: SRDKTVQFVYGSMJ-OXQOHEQNSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.59
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)F
InChIKey: RZRWSSUSHJBYKU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.19, ALogP 3.29, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: SGTRIUAWIMXEQS-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 5, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(=O)c1ccc(C(O)CC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AGVJWBPGCIBHSN-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.44, ALogP 4.1, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COc1ccc(C(O)C(F)(F)C(=O)c2ccc3ccccc3c2)cc1
InChIKey: KLEHMYNPHDRQQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.34, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NQUISCMFBDIEAT-RUDMXATFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.34, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: RDQJTUFGMYWNCJ-DSXPNFDZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.15, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(O)C1CCCCC1
InChIKey: ONGPFBMCUXDJSU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.36, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc(Cl)cc1
InChIKey: USKLLJIFVWARJI-SNAWJCMRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.72, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)/C=C/CCCC
InChIKey: FKGFOFXDSNOJEH-CUEVNBJKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.31, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)C(C)(C)C
InChIKey: MJKTVZAPVZOHSG-BSWSSELBSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.27, ALogP 2.73, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: KHLPTYMAVQJRNJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.38, ALogP 2.82, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): NCCCn1c2c(c3ccc(NCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: ZKDKMZHAOXZKID-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.4, ALogP 2.06, HBA 6, HBD 3, PSA 114.42, QED 0.47
Compound (SMILES): CCOC(=O)CNc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIKey: XDGZWPASWGZCTM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.45, ALogP 2.54, HBA 7, HBD 2, PSA 103.42, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UBXDBQFPMMALSJ-MQLYKLFISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.76, ALogP 5.94, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 receptor in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated cell retraction pretreated for 15 mins by fluorescence microscopy
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-UZPHBQCWSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: QHTTURBEVRCUOI-JFCMIJDJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.66, ALogP 5.01, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)N[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QHTTURBEVRCUOI-CKIQDADUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 447.66, ALogP 5.01, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: OFQHILGMYPWRGQ-JZLNZZGQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 475.71, ALogP 5.65, HBA 3, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): CC(C)[C@@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: OFQHILGMYPWRGQ-GJQLARLBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 475.71, ALogP 5.65, HBA 3, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIDPLSVCKATVQF-IOJOMAJISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 463.66, ALogP 3.98, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIDPLSVCKATVQF-IVAQYLJUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 463.66, ALogP 3.98, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]-Cortisone as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-JDNHERCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-ABKXIKBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-QGHHPUGFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56