lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)(C)CCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIKey: XNAMKPFNISMWSM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.47, ALogP 4.61, HBA 4, HBD 1, PSA 60.55, QED 0.62
Compound (SMILES): Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIKey: VHPSMRQSPACDNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.46, ALogP 4.22, HBA 4, HBD 1, PSA 60.55, QED 0.7
Compound (SMILES): O=c1cc(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc12
InChIKey: RPIRXSNNARIAIR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.43, ALogP 3.91, HBA 4, HBD 1, PSA 60.55, QED 0.72
Compound (SMILES): CC(C)c1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIKey: WFVDJYFAPWNVFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.51, ALogP 5.04, HBA 4, HBD 1, PSA 60.55, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(COc3cccc(OCC4CCOCC4)c3)c(C)c(=O)c2c1
InChIKey: QNAHKNKLDYYZQN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.48, ALogP 4.23, HBA 5, HBD 1, PSA 69.78, QED 0.63
Compound (SMILES): Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(F)cc2c1=O
InChIKey: VFXPGUSWBCYCOT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.45, ALogP 4.36, HBA 4, HBD 1, PSA 60.55, QED 0.67
Compound (SMILES): Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(-c3cccnc3)cc2c1=O
InChIKey: WFKKMURYVQIQJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 5.28, HBA 5, HBD 1, PSA 73.44, QED 0.41
Compound (SMILES): Cc1c(COc2ccnc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIKey: NRXDJWMETNAQNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.44, ALogP 3.62, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): Cc1c(COc2cc(OCC3CCOCC3)ccn2)[nH]c2ccccc2c1=O
InChIKey: LJKUAZMWPMYBQK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 3.62, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): Cc1c(COc2cc(OCCC(C)(C)O)ccn2)[nH]c2ccccc2c1=O
InChIKey: JJUYZHJELDSQJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 2, PSA 84.44, QED 0.67
Compound (SMILES): Cc1c(COc2cncc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIKey: SOTKLRQAFDJYBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 3.62, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): Cc1c(COc2cncc(OCCC(C)(C)O)c2)[nH]c2ccccc2c1=O
InChIKey: VRWVZRQAQAWZFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 2, PSA 84.44, QED 0.67
Compound (SMILES): Cc1c(COc2cccc(OCC3CCOCC3)n2)[nH]c2ccccc2c1=O
InChIKey: AQNDRGXFXZWVNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.44, ALogP 3.62, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIKey: BCWFWNBNYVPLRF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F
InChIKey: AXAIJGRNQQORMC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F
InChIKey: WPABLAUGQPSKHQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIKey: UVNQTHIANKSLKK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F
InChIKey: SMYUZCJLGBMSME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F
InChIKey: WHCDWQKQXRPMKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: QEPLZHHTJKDYDV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 479.46, ALogP 3.16, HBA 7, HBD 2, PSA 111.65, QED 0.42
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: IMEJCGXQUNKMSK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.37, ALogP 4.17, HBA 5, HBD 2, PSA 93.19, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1
InChIKey: VJVYIXMHCIDSBH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 467.43, ALogP 3.29, HBA 6, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: MWGJHKKJZWFJNE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.45, ALogP 3.29, HBA 7, HBD 2, PSA 111.65, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2)c2ccc(=O)[nH]c2c1=O
InChIKey: WVFMMBJFLNIFHY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.5, ALogP 2.83, HBA 6, HBD 2, PSA 96.43, QED 0.48
Compound (SMILES): Cc1ccccc1Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c2[nH]c(=O)ccc21
InChIKey: CIKYKKRKUQNEKC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.53, ALogP 3.14, HBA 6, HBD 2, PSA 96.43, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2C(F)(F)F)c2ccc(=O)[nH]c2c1=O
InChIKey: BAAPYFXUHMKKPB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.5, ALogP 3.85, HBA 6, HBD 2, PSA 96.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: UNGQNTDJVDRKJH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.95, ALogP 3.48, HBA 6, HBD 2, PSA 96.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(Cl)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: VOJWVORRJJLZOX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 525.39, ALogP 4.13, HBA 6, HBD 2, PSA 96.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human recombinant PDE1B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(F)cc2)c2ccc(=O)[nH]c2c1=O
InChIKey: CEYYQGHFPVAQLG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 474.49, ALogP 2.97, HBA 6, HBD 2, PSA 96.43, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccc(=O)[nH]c2c1=O
InChIKey: FFCTZEHFYVECFH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.5, ALogP 3.73, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccc(F)cc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: GWHVGRRYOSVLHN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.48, ALogP 3.11, HBA 6, HBD 2, PSA 96.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2cc(F)cc(F)c2)c2ccc(=O)[nH]c2c1=O
InChIKey: QSAKIBVCTVYFQP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.48, ALogP 3.11, HBA 6, HBD 2, PSA 96.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)c(F)cc(F)c2F)c2ccc(=O)[nH]c2c1=O
InChIKey: CGIXDAAVAHVYMW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 528.46, ALogP 3.38, HBA 6, HBD 2, PSA 96.43, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: OXBXSLUEODNRHJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.91, ALogP 3.81, HBA 7, HBD 2, PSA 111.65, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccccc3)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: WDGVDRBYIAAVSA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.47, ALogP 3.02, HBA 7, HBD 2, PSA 111.65, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccccc3Cl)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: UBYBMVOMFBGPSU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 495.92, ALogP 3.67, HBA 7, HBD 2, PSA 111.65, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccccc3Br)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: HGMMMFSRPZKZDL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.37, ALogP 3.78, HBA 7, HBD 2, PSA 111.65, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccc(F)cc3Cl)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: RBXQRLLQILSJTD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513.91, ALogP 3.81, HBA 7, HBD 2, PSA 111.65, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3c(Cl)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: JELWUFXWZSYANR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.36, ALogP 4.32, HBA 7, HBD 2, PSA 111.65, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2cn(Cc3ccc(F)cc3)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC
InChIKey: WVFRFNFTIXMQOE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.46, ALogP 3.16, HBA 7, HBD 2, PSA 111.65, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human recombinant PDE1B
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: FGMGGNFVJODPFQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.9, ALogP 3.85, HBA 5, HBD 2, PSA 87.2, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: DUCYNSPXQPDYEO-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.88, ALogP 3.74, HBA 5, HBD 3, PSA 113.06, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: GSSCJTPNAQEUCB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.87, ALogP 3.99, HBA 5, HBD 2, PSA 101.03, QED 0.44
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: UMKXDGBAQDPHBC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.86, ALogP 2.88, HBA 5, HBD 3, PSA 127.05, QED 0.42
Compound (SMILES): NC(=O)c1cccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)c1
InChIKey: FLRUCBSNJMGUQX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.86, ALogP 2.88, HBA 5, HBD 3, PSA 127.05, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: IKTHWSKYRJPRFX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.88, ALogP 3.14, HBA 5, HBD 3, PSA 113.06, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WUCGXMCXJRLPEJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.92, ALogP 3.19, HBA 6, HBD 2, PSA 118.1, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)c1
InChIKey: VZOODMNCQCIAPX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.92, ALogP 3.19, HBA 6, HBD 2, PSA 118.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: ZYPQRPZKSCKVIW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.91, ALogP 2.43, HBA 6, HBD 3, PSA 144.12, QED 0.38
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: KAMHDCJXCXWDOJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.03, ALogP 4.04, HBA 8, HBD 3, PSA 143.02, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1Cl
InChIKey: ZOKYKVBLHOBIFU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.3, ALogP 4.44, HBA 5, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XHGLXNUIRLXTQE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells
Measurement: IC50 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.83, ALogP 4.67, HBA 5, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2
InChIKey: VIGFZYHSUDPDBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells
Measurement: IC50 = 3508 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.84, ALogP 4.48, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2)c2c1CCCC2
InChIKey: QQTCBUDKTYXURE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.4, ALogP 3.83, HBA 4, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(Cl)c2)c2c1CCCC2
InChIKey: BYVCWQGQHGJKIR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.84, ALogP 4.48, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(Cl)cc2)c2c1CCCC2
InChIKey: HSOPLQIGZRWECU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.84, ALogP 4.48, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): COc1ccccc1CSc1nc(O)c(C#N)c2c1CCCC2
InChIKey: AUNCWDRXUJUNNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.42, ALogP 3.84, HBA 5, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2-c2ccccc2)c2c1CCCC2
InChIKey: APDWIRXKTIBTLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 372.49, ALogP 5.5, HBA 4, HBD 1, PSA 56.91, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1CSc1nc(O)c(C#N)c2c1CCCC2
InChIKey: HHHDJNBZVGDHTA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.49, ALogP 3.23, HBA 6, HBD 1, PSA 91.05, QED 0.83
Compound (SMILES): N#Cc1ccccc1CSc1nc(O)c(C#N)c2c1CCCC2
InChIKey: KNAZVAVEAVFVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.41, ALogP 3.7, HBA 5, HBD 1, PSA 80.7, QED 0.87
Compound (SMILES): CCCCN(C)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: ZSFKKHGDYAPWDU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.5, ALogP 3.91, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: ISSUREOXCMUFPY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.47, ALogP 3.52, HBA 5, HBD 0, PSA 60.13, QED 0.53
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C(C)C)C(C)C
InChIKey: IRYMHLOUOIDXQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.53, ALogP 4.29, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: YQVJPAVWRLILOR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.53, ALogP 4.3, HBA 5, HBD 0, PSA 60.13, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: BESRAMRQLUWUPC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.58, ALogP 5.08, HBA 5, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C)c1ccccc1
InChIKey: AJHCJMMEUITVGY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.49, ALogP 4.31, HBA 5, HBD 0, PSA 60.13, QED 0.43
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C)c1ccc(Cl)cc1
InChIKey: RTIGCKUPHPKOJX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.93, ALogP 4.97, HBA 5, HBD 0, PSA 60.13, QED 0.38
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2c3nc4ccccc4c(C)c3c(=O)n2-c2ccccc2)cc1
InChIKey: OCIFFDWRYLLNAF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.51, ALogP 4.32, HBA 6, HBD 0, PSA 69.36, QED 0.4
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C)Cc1ccccc1
InChIKey: VFEYCZNUOULPBH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.52, ALogP 4.31, HBA 5, HBD 0, PSA 60.13, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: GGJFYHCCBUNOMT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.54, ALogP 4.7, HBA 5, HBD 0, PSA 60.13, QED 0.38
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(Cc1ccccc1)C(C)C
InChIKey: RDDXFAFIEHYQHX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 5.09, HBA 5, HBD 0, PSA 60.13, QED 0.35
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccccc1
InChIKey: JDXWSJGJRYHJLN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.6, ALogP 5.48, HBA 5, HBD 0, PSA 60.13, QED 0.3
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: GXMZSZXHRJDQDF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 3464 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.61, ALogP 5.88, HBA 5, HBD 0, PSA 60.13, QED 0.27
Compound (SMILES): CCCCN(C)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(F)cc1
InChIKey: YVJNYQBMGYECSZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.49, ALogP 4.05, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): CCN(CC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(F)cc1
InChIKey: ZODLFFQRYVOUGH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 2271 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.46, ALogP 3.66, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(F)cc1
InChIKey: ZUXCLQMVRWSWCK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.52, ALogP 4.44, HBA 5, HBD 0, PSA 60.13, QED 0.43
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccc(F)cc1)n2CC(=O)N(C)c1ccc(Cl)cc1
InChIKey: DZEDNUWDKOTRFL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 474.92, ALogP 5.1, HBA 5, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): CCCCN(C)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIKey: WJESTVRVMMFKFK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.94, ALogP 4.56, HBA 5, HBD 0, PSA 60.13, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIKey: HESBVQLVUMSCSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.97, ALogP 4.95, HBA 5, HBD 0, PSA 60.13, QED 0.4
Compound (SMILES): Cc1c2ccccc2nc2c1c(=O)n(-c1ccc(Cl)cc1)n2CC(=O)N(C)c1ccc(Cl)cc1
InChIKey: YHEUBKVTYKNEOF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.38, ALogP 5.62, HBA 5, HBD 0, PSA 60.13, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)Cn1c2nn(-c3ccccc3)c(=O)c-2c(C)c2ccccc21
InChIKey: BPNVFLUGVLDDOP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.5, ALogP 3.86, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cn1c2nn(-c3ccccc3)c(=O)c-2c(C)c2ccccc21
InChIKey: JOSLXCBAPHADMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 388.47, ALogP 3.47, HBA 5, HBD 0, PSA 60.13, QED 0.53
Compound (SMILES): CCCCN(CCCC)C(=O)Cn1c2nn(-c3ccccc3)c(=O)c-2c(C)c2ccccc21
InChIKey: DYHMEYLSFYFTIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 444.58, ALogP 5.03, HBA 5, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)nc-2n(CC(=O)N(C)c2ccc(Cl)cc2)c2ccccc12
InChIKey: AEGFYJHTONSTDK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 456.93, ALogP 4.92, HBA 5, HBD 0, PSA 60.13, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)Cn1c2nn(-c3ccc(F)cc3)c(=O)c-2c(C)c2ccccc21
InChIKey: XMSNXDPXGVQOSR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 420.49, ALogP 4, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(F)cc3)nc-2n(CC(=O)N(C)c2ccc(Cl)cc2)c2ccccc12
InChIKey: RXPVPNNNQFZDCJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation spectrometry
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 474.92, ALogP 5.06, HBA 5, HBD 0, PSA 60.13, QED 0.37
Compound (SMILES): C=C1[C@@]2(C)C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIKey: IRPHRMHQEPXQQF-RFMSQVAGSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 444.57, ALogP 3.44, HBA 6, HBD 1, PSA 97.74, QED 0.38
Compound (SMILES): C=C1[C@@]2(C)C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIKey: NNHHTFDBMMPBSL-JFPRQHOTSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.58, ALogP 3.23, HBA 6, HBD 2, PSA 100.9, QED 0.36
Compound (SMILES): C=C1[C@@]2(C)C[C@@H]3[C@](C)(CC=C4C(C)(C)OC(=O)CC[C@]43C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIKey: IWYHWTWGKBGNTO-GSISZECUSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.55, ALogP 3.09, HBA 7, HBD 1, PSA 106.97, QED 0.37
Compound (SMILES): C=C1[C@@]2(C)C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIKey: XBLDTXYFLHSWHN-OJXUJTMOSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 460.57, ALogP 3.17, HBA 7, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): C=C(C)C1=CC[C@@]2(C)[C@@H](C[C@]3(C)C(=C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C3=O)[C@]1(C)CCC(=O)O
InChIKey: HBZLILHFZMWEGE-QFRJCEMRSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.55, ALogP 3.41, HBA 6, HBD 2, PSA 117.97, QED 0.37
Compound (SMILES): C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
InChIKey: NHELFTYSELEEFD-SVAWBNMMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT (unknown origin) assessed as formation of MNA using nicotinamide as substrate and SAM as cofactor by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 586.68, ALogP 2.41, HBA 10, HBD 3, PSA 144.28, QED 0.12
Compound (SMILES): COc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIKey: ZJIORNPRXHJPSS-OLZOCXBDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.83, ALogP 4.33, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): C[C@@H]1COc2ccccc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: FUBUDTWHBCSDKB-OLZOCXBDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.8, ALogP 4.32, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIKey: WPRSJKBTUKBEIT-KGLIPLIRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.83, ALogP 4.63, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIKey: WAXVHSRSZABSKV-KGLIPLIRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.85, ALogP 4.89, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F
InChIKey: QSDGRHKNICEVHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CCc1cccc2[nH]c(CC(O)(CC(C)(C)c3cc(F)ccc3OC)C(F)(F)F)cc12
InChIKey: VDCNLLFWCBGVMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.48, ALogP 6.08, HBA 2, HBD 2, PSA 45.25, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(F)ccc2[nH]1)C(F)(F)F
InChIKey: HFWXCPFGOCGJDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)ccc2[nH]1)C(F)(F)F
InChIKey: ICUQBHIVWGFWAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(F)(F)F)ccc2[nH]1)C(F)(F)F
InChIKey: HGNYBRFKHNQBPB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(F)cc2[nH]1)C(F)(F)F
InChIKey: KNEYKCUMUCBZNB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5