lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2ccccc2)c2ccc(=O)[nH]c2c1=O
InChIKey: WVFMMBJFLNIFHY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.41, ALogP 3.7, HBA 5, HBD 1, PSA 80.7, QED 0.87
Compound (SMILES): COc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIKey: ZJIORNPRXHJPSS-OLZOCXBDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.83, ALogP 4.33, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F
InChIKey: QSDGRHKNICEVHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
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)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F
InChIKey: JZFUUMIFIPVITG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIKey: NIJXJFCGNYEYSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIKey: KJUOEYJRZUJJLM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: NNTHLQVZGURUAX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.44, ALogP 5.31, HBA 2, HBD 2, PSA 45.25, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: UUIWYLMDKKQBJQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.43, ALogP 5.45, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIKey: USMFOMVHIKQVEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.47, ALogP 5.62, HBA 2, HBD 2, PSA 45.25, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIKey: PKGWJFNRGGGBJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 482.34, ALogP 6.07, HBA 2, HBD 2, PSA 45.25, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2
InChIKey: QOZZBCZFOZCNQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.45, ALogP 5.18, HBA 3, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 481.54, ALogP 4.71, HBA 4, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-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 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-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 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-XMMPIXPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: JMNXWOFCUJJYEO-GBXCKJPGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.58, ALogP 3.82, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-WMZHIEFXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): N#Cc1c(O)nc(Sc2ccccc2Cl)c2c1CCCC2
InChIKey: LAMKXQNYFVTWQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.81, ALogP 4.34, HBA 4, HBD 1, PSA 56.91, QED 0.89
Compound (SMILES): N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)c2c1CCCC2
InChIKey: DOPIZSIRENHKND-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.29, ALogP 5.14, HBA 4, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): N#Cc1ccc(F)c(CSc2nc(O)c(C#N)c3c2CCCC3)c1
InChIKey: YETIMEVRFCETGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.4, ALogP 3.84, HBA 5, HBD 1, PSA 80.7, QED 0.86
Compound (SMILES): Oc1cc2c(c(SCc3ccccc3Cl)n1)CCCC2
InChIKey: HCJIXIBNRWUUJA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 6904 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.83, ALogP 4.61, HBA 3, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): Oc1nc(SCc2ccccc2Cl)c2c(c1Br)CCCC2
InChIKey: IJQCBGJGWFOKBS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.73, ALogP 5.37, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2c(O)nc(SCc3ccccc3Cl)c3c2CCCC3)cc1
InChIKey: DAMWGBLZZMYCFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.94, ALogP 6.15, HBA 4, HBD 1, PSA 56.91, QED 0.53
Compound (SMILES): N#Cc1c(O)nc(S(=O)(=O)Cc2ccccc2Cl)c2c1CCCC2
InChIKey: VJDYHFDKIPVTTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.84, ALogP 3.16, HBA 5, HBD 1, PSA 91.05, QED 0.9
Compound (SMILES): N#Cc1c(O)nc(SCCc2ccccc2Cl)c2c1CCCC2
InChIKey: SRZQZLKAMNZCQF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.87, ALogP 4.53, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2c1CCCC2
InChIKey: BSXRDUGIALKIDA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.77, ALogP 3.77, HBA 4, HBD 1, PSA 66.14, QED 0.94
Compound (SMILES): N#Cc1c(O)nc(SCC2CCC2)c2c1CCCC2
InChIKey: GJJPSWNSAXLRSW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 274.39, ALogP 3.43, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1CCCC2
InChIKey: MQKLCGOIUHJKLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.39, ALogP 3.1, HBA 6, HBD 1, PSA 93.59, QED 0.87
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2)c2c1-c1ccccc1CC2
InChIKey: QVUNFYOXAPUVEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.44, ALogP 4.72, HBA 4, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: KHGYQLOWLLXUBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.95, ALogP 5.16, HBA 5, HBD 1, PSA 60.15, QED 0.58
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCOC2
InChIKey: CVNXVCQYNMDAAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.81, ALogP 3.68, HBA 5, HBD 1, PSA 66.14, QED 0.87
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1COCC2
InChIKey: RMZOHPFYZBRDJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 324.37, ALogP 2.29, HBA 7, HBD 1, PSA 102.82, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccccc12
InChIKey: FDURBUWDAYHPDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.81, ALogP 4.76, HBA 4, HBD 1, PSA 56.91, QED 0.71
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cccc(F)c12
InChIKey: FZQXVIQWSCXTBS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c(F)cccc12
InChIKey: YSGNFTXIVMBIJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccc(F)cc12
InChIKey: RXZAGMRNNCOIIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1ccc2c(C#N)c(O)nc(SCc3ccccc3Cl)c2c1
InChIKey: JAFCYOKWJJQJKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.82, ALogP 4.63, HBA 5, HBD 1, PSA 80.7, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: LPSNGTFNXPFJKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2ccc(F)cc12
InChIKey: XRFIQEZBPKKEID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.35, ALogP 3.51, HBA 6, HBD 1, PSA 93.59, QED 0.74
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: VCXNKDDYPCFDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.73, ALogP 4.18, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): C[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: FPYLBKFNXBOCNV-NEPJUHHUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.81, ALogP 4.93, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: KAZJACRSYJQAEE-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577, ALogP 4.64, HBA 6, HBD 1, PSA 84, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: VOUTUZMXSRIFMF-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 635.04, ALogP 4.41, HBA 8, HBD 1, PSA 102.46, QED 0.37
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: UHJLPAVCVVEQGP-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 594.99, ALogP 4.77, HBA 6, HBD 1, PSA 84, QED 0.36
Compound (SMILES): Cc1ncc(COC[C@@H](NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C(=O)N2CCN(C)CC2)o1
InChIKey: PBCZOAJIAODBER-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 581.98, ALogP 3.93, HBA 8, HBD 1, PSA 110.03, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccncc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: RIMDJKXHMLJROO-JOCHJYFZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 577.99, ALogP 4.03, HBA 7, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccnc(Cl)c2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: ACYMETHQFZHOBR-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 612.44, ALogP 4.68, HBA 7, HBD 1, PSA 96.89, QED 0.35
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCC(C)(C)C)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: XBXQAGKJALZGRX-HXUWFJFHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.01, ALogP 4.48, HBA 6, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCC2(C)CC2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: GCNGNRXFHCZYCX-HXUWFJFHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555, ALogP 4.24, HBA 6, HBD 1, PSA 84, QED 0.5
Compound (SMILES): CN(C)C1CN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: JOTGVMDUCWBJHB-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 577, ALogP 4.63, HBA 6, HBD 1, PSA 84, QED 0.38
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: BLWAXJUYAKUVSK-ZJSXRUAMSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.03, ALogP 5.02, HBA 6, HBD 1, PSA 84, QED 0.36
Compound (SMILES): CN[C@@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: FFOYIXXRNGMCDQ-NFBKMPQASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577, ALogP 4.68, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): CN[C@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: FFOYIXXRNGMCDQ-NZQKXSOJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 577, ALogP 4.68, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-JWQCQUIFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-LOSJGSFVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: FFECDIPLJGSHMF-MOXFVITDSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 608.8, ALogP 1.18, HBA 9, HBD 6, PSA 162.67, QED 0.14
Compound (SMILES): Nc1c(C2=NC3(CN2)CN2CCC3CC2)oc2ccccc12
InChIKey: DRTIPJHGTWRGMH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat recombinant alpha7 nAChR expressed in GH4C1 cells by patch clamp technique
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.37, ALogP 1.83, HBA 5, HBD 2, PSA 66.79, QED 0.84
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.45, ALogP 2.07, HBA 9, HBD 1, PSA 77.33, QED 0.61