lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: DIZNOUITOZMMTI-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.55, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(Cl)c(F)c1
InChIKey: HWGHPFGMQLZSNJ-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.01, ALogP 2.67, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BNNKWVCJDTZKGF-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.46, ALogP 3.19, HBA 4, HBD 2, PSA 109.57, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1F
InChIKey: DWWBKSGFFWNSFX-PMWRMVHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.59, ALogP 2.33, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1Cl
InChIKey: HCKLBGIRYJYOLA-PMWRMVHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.05, ALogP 2.84, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: WFUQDTKPKDREJY-ZEJPDYNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.54, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1Cl
InChIKey: ZIMKPKIDMTTWBA-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.03, ALogP 2.6, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCC2)cc1F
InChIKey: IGRGTCUEIZZFEH-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.6, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCC2)cc1Cl
InChIKey: UUURRZHKCCAQGI-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.06, ALogP 2.99, HBA 4, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCCC2)cc1Cl
InChIKey: DQDTZQDKCZNBKZ-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.08, ALogP 3.38, HBA 4, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: ZMIAQTWWAKOWFO-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.55, ALogP 1.74, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CCN(C1(C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1
InChIKey: XZDVVYKMEGHSMN-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.6, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): CCCN(C1(C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1
InChIKey: VZISDVZNHTWFAH-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.63, ALogP 2.86, HBA 4, HBD 2, PSA 109.57, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(C)C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: WLNUQIJQIFJLGU-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 491.63, ALogP 2.86, HBA 4, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1F
InChIKey: ZAOKLIHYWNMLLT-FPDPHYFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 2659 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.57, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)cc1F
InChIKey: BLPNOCBHPPWJCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 420.55, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)CC2)cc1F
InChIKey: KVIJYZGOXSVWIS-FPAZZPIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 2958 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.55, ALogP 2.34, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(=O)O)(C5)C4)CC2)cc1F
InChIKey: AFVVZSOHFRSNTE-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.56, ALogP 2.68, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): COC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N(C)S(=O)(=O)c4ccc(C)c(F)c4)CC1)C(C3)C2
InChIKey: PBVYPTUFKHQMJU-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 478.59, ALogP 2.77, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC1C3)C2
InChIKey: YRGDJYHSCJUVOB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 641.75, ALogP 3.38, HBA 9, HBD 1, PSA 134.67, QED 0.3
Compound (SMILES): O=C(C1CC2CCC1C2)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: SGBHZWYQHKEXJT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 615.71, ALogP 2.99, HBA 9, HBD 1, PSA 134.67, QED 0.31
Compound (SMILES): O=C(CC1CC2CCC1C2)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: CSINPSFCUWCPHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium ion uptake after 2 hrs
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 629.74, ALogP 3.38, HBA 9, HBD 1, PSA 134.67, QED 0.29
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(OC)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: PWNHFSBIYOLUKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 482.7, ALogP 3.6, HBA 7, HBD 2, PSA 73.65, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(Br)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: PEOOBDRKXRIHJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.57, ALogP 4.36, HBA 6, HBD 2, PSA 64.42, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: JRYRIQZLHDAUMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.66, ALogP 3.73, HBA 6, HBD 2, PSA 64.42, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(OC)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: UNMUNOGGXWMAOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.7, ALogP 3.6, HBA 7, HBD 2, PSA 73.65, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: KRUXDLAHBCTHHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 487.12, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.5
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(F)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: KXUNTUGQIFLWJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 470.66, ALogP 3.73, HBA 6, HBD 2, PSA 64.42, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: SKLZAZBJAPMPHI-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: FWMNUBBJKNQYHX-LMOVPXPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2cc(F)c3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: XYHCKILSQLANQP-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 456.64, ALogP 3.74, HBA 6, HBD 2, PSA 64.42, QED 0.57
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: MBQJYUJUUCIPML-LMOVPXPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1nccc2c1[nH]c1ccccc12
InChIKey: FHKLTXMZKQMWDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by spectrophotometric analysis based Ellman's assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.3, ALogP 4.97, HBA 2, HBD 1, PSA 45.75, QED 0.52
Compound (SMILES): O=C1CCOc2cc(O)ccc21
InChIKey: XJWBVGDAFGVJEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 71380 nM (pChEMBL 4.150000095367432)
Descriptors: MW 164.16, ALogP 1.36, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C1CCOc2cc(OCCc3ccccc3)ccc21
InChIKey: GOPQPKBMXXBGOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 251.14 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.31, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1CCOc2cc(OCCCc3ccccc3)ccc21
InChIKey: CXFPEIFCPCHUGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3F)ccc21
InChIKey: FNDKVARHFABHNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 58.82 nM (pChEMBL 7.230000019073486)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: AKIHKKMHFFWAQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 33.45 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(Br)c3)ccc21
InChIKey: FPJNTKXBZPFLAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 30.27 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.18, ALogP 3.99, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: REJQKHNSNKPWNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 21.56 nM (pChEMBL 7.670000076293945)
Descriptors: MW 333.18, ALogP 3.99, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)OCCC3=O)cc1
InChIKey: VSCJZSDTFLTCHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 47.28 nM (pChEMBL 7.329999923706055)
Descriptors: MW 279.3, ALogP 3.1, HBA 4, HBD 0, PSA 59.32, QED 0.87
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)OCCC3=O)cc1
InChIKey: LGWBQVLCAHPOSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 91.29 nM (pChEMBL 7.039999961853027)
Descriptors: MW 268.31, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: VDUAWODXQBXTHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 97.47 nM (pChEMBL 7.010000228881836)
Descriptors: MW 282.34, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccccc3F)cc2O1
InChIKey: FZKRDIRPJCIHQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 68.78 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.33, ALogP 4.15, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3cccc(F)c3)cc2O1
InChIKey: IORJBHOWDNYUEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 65.48 nM (pChEMBL 7.179999828338623)
Descriptors: MW 300.33, ALogP 4.15, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(F)cc3)cc2O1
InChIKey: SFCWHFUCGPFTBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 10.26 nM (pChEMBL 7.989999771118164)
Descriptors: MW 300.33, ALogP 4.15, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3cccc(Cl)c3)cc2O1
InChIKey: IQKDRLYWCOKOKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 55.37 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.78, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIKey: HIXAOBOBFPPMLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 44.18 nM (pChEMBL 7.360000133514404)
Descriptors: MW 316.78, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3cccc(Br)c3)cc2O1
InChIKey: KNFKGWFFUWDXON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 52.23 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.24, ALogP 4.77, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(Br)cc3)cc2O1
InChIKey: QYAUTLKMORTFCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 45.36 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.24, ALogP 4.77, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(C#N)cc3)cc2O1
InChIKey: RGVWFAWTKGAFPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 69.51 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.35, ALogP 3.88, HBA 4, HBD 0, PSA 59.32, QED 0.86
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)OC(C)(C)CC3=O)c1
InChIKey: BLDXQUPFXNQMCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 98.32 nM (pChEMBL 7.010000228881836)
Descriptors: MW 296.37, ALogP 4.32, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: WMFYUFRAYYFEMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 113.21 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.37, ALogP 4.32, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1COc2cc(OCc3ccccc3)ccc21
InChIKey: BJHOIWIKUDSVQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 240.26, ALogP 2.84, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): O=C1COc2cc(OCCc3ccccc3)ccc21
InChIKey: CXLXSAJKIUMINB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 46360 nM (pChEMBL 4.329999923706055)
Descriptors: MW 254.28, ALogP 2.88, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C1COc2cc(OCCCc3ccccc3)ccc21
InChIKey: TYXYMBPBHSSRTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 39270 nM (pChEMBL 4.409999847412109)
Descriptors: MW 268.31, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCc1cc(C(=O)NCc2ccncc2)no1)NC(=O)OC(C)(C)C
InChIKey: PMBQRSSGIWCZGU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human farnesoid-X-receptor expressed in HEK293T cells co-expressing human RXRalpha assessed as receptor activation after 20 hrs by dual luciferase reporter assay
Measurement: EC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 502.57, ALogP 3.34, HBA 8, HBD 3, PSA 157.04, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)/N=C(/NCCc1cc(NC(=O)Nc2ccncc2)no1)NC(=O)OC(C)(C)C
InChIKey: USYVMIYFNKCTAB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human farnesoid-X-receptor expressed in HEK293T cells co-expressing human RXRalpha assessed as receptor activation after 20 hrs by dual luciferase reporter assay
Measurement: EC50 = 29940 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.53, ALogP 3.66, HBA 8, HBD 4, PSA 169.07, QED 0.36
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccn3)c2c1
InChIKey: BZSLRADPPPZVRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by alpha screen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.35, ALogP 3.99, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2cc(N3CCOCC3)ccn12
InChIKey: JNCJVBDKESBLNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by alpha screen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.38, ALogP 3.04, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2cccc(C)n2)c2cc(N3CCOCC3)ccn12
InChIKey: NBMDKXMYRRARNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by alpha screen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.41, ALogP 3.35, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCOCC3)ccn12
InChIKey: LBUBPCSKFDKKFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 by alpha screen assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.42, ALogP 3.29, HBA 6, HBD 0, PSA 51.25, QED 0.53
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCN(C)CC3)ccn12
InChIKey: FBKQUMOBOXTGGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 by alpha screen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.26, QED 0.52
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: OQMAVTWWUBRDJK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.35, ALogP 3.18, HBA 4, HBD 1, PSA 64.24, QED 0.74
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Br)ccc21
InChIKey: CILBLEMAWQLVGH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.25, ALogP 3.94, HBA 4, HBD 1, PSA 64.24, QED 0.67
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(Br)cc21
InChIKey: CSFZNVIIQXSEBK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.25, ALogP 3.94, HBA 4, HBD 1, PSA 64.24, QED 0.67
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2c(Br)cccc21
InChIKey: IHJFXCMWJSMFKI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.25, ALogP 3.94, HBA 4, HBD 1, PSA 64.24, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2c1
InChIKey: UTOZSZPTXQRYHU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 324.38, ALogP 3.48, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIKey: PPGDZYSWTPUFSY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.38, ALogP 3.48, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): Cc1cccc2c1oc(=O)n2C(=O)NCCCCc1ccccc1
InChIKey: AXDCZLBKICDYMS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.38, ALogP 3.48, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(F)cc21
InChIKey: UEJYFBZAWBPORU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.34, ALogP 3.31, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(F)ccc21
InChIKey: MTQYQCOOQFDWFH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.34, ALogP 3.31, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(Cl)cc21
InChIKey: RTAZKFDBPYGYCC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.8, ALogP 3.83, HBA 4, HBD 1, PSA 64.24, QED 0.72
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Cl)ccc21
InChIKey: CXXGOFBGPSCPPY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.8, ALogP 3.83, HBA 4, HBD 1, PSA 64.24, QED 0.72
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(C(F)(F)F)cc21
InChIKey: UWYMLHBVMPCESK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.35, ALogP 4.19, HBA 4, HBD 1, PSA 64.24, QED 0.68
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C(F)(F)F)ccc21
InChIKey: BZHQPDNXIZXSOB-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.35, ALogP 4.19, HBA 4, HBD 1, PSA 64.24, QED 0.68
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIKey: ZVMODDKUBIKYMJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.35, ALogP 3.08, HBA 6, HBD 1, PSA 107.38, QED 0.42
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIKey: BJOKGAHGYQPQJZ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.35, ALogP 3.08, HBA 6, HBD 1, PSA 107.38, QED 0.42
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(Cl)c(Cl)cc21
InChIKey: XKYAINCUPIALNP-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.24, ALogP 4.48, HBA 4, HBD 1, PSA 64.24, QED 0.67
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
InChIKey: DPYVAZSLMQCVOG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.44, ALogP 4.98, HBA 4, HBD 1, PSA 64.24, QED 0.46
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cccc(-c3ccccc3)c21
InChIKey: BYOZXGAZKBZKNM-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.45, ALogP 4.84, HBA 4, HBD 1, PSA 64.24, QED 0.48
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(-c3ccccc3)cc21
InChIKey: AZCVKIUNYFRYRO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.45, ALogP 4.84, HBA 4, HBD 1, PSA 64.24, QED 0.48
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccccc3)ccc21
InChIKey: RVLZFTAIRKRWIW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.45, ALogP 4.84, HBA 4, HBD 1, PSA 64.24, QED 0.48
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2c(-c3ccccc3)cccc21
InChIKey: UAGLATGVJCLIQU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.45, ALogP 4.84, HBA 4, HBD 1, PSA 64.24, QED 0.48
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(-c3ccc(F)cc3)cc21
InChIKey: KUAOCWKHXSPOMB-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 404.44, ALogP 4.98, HBA 4, HBD 1, PSA 64.24, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3oc(=O)n(C(=O)NCCCCc4ccccc4)c3c2)cc1
InChIKey: WXOYFFMUMQVXGO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.48, ALogP 4.85, HBA 5, HBD 1, PSA 73.47, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)cc1
InChIKey: IRGZDLYISPWHSN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.48, ALogP 4.85, HBA 5, HBD 1, PSA 73.47, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1ccc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2c1
InChIKey: NOOCKQUKVMGOOU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.46, ALogP 4.41, HBA 5, HBD 1, PSA 81.31, QED 0.36
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIKey: OVYCTSIDMKYFCH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.46, ALogP 4.41, HBA 5, HBD 1, PSA 81.31, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc2c(c1)oc(=O)n2C(=O)NCCCCc1ccccc1
InChIKey: AMBQSZUSXAFARQ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.91, ALogP 5.06, HBA 5, HBD 1, PSA 81.31, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: XRODUAPZODEFNG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 282.3, ALogP 2.39, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): O=C(NCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: QOXAWFVYIBPGFM-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 296.33, ALogP 2.79, HBA 4, HBD 1, PSA 64.24, QED 0.75
Compound (SMILES): O=C(NCCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: SGGVMRBCQDCZRN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 324.38, ALogP 3.57, HBA 4, HBD 1, PSA 64.24, QED 0.71
Compound (SMILES): O=C(NCCCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: XEHJYFJFVHWVMW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.41, ALogP 3.96, HBA 4, HBD 1, PSA 64.24, QED 0.66
Compound (SMILES): O=C(NCCCCc1ccc2ccccc2c1)n1c(=O)oc2ccccc21
InChIKey: XPDALBOPUCEZBM-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 360.41, ALogP 4.33, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): O=C(NCCCCc1ccc([N+](=O)[O-])cc1)n1c(=O)oc2ccccc21
InChIKey: UOTWCZIHBVJPRD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.35, ALogP 3.08, HBA 6, HBD 1, PSA 107.38, QED 0.42
Compound (SMILES): O=C(NCCCCc1ccc(F)cc1)n1c(=O)oc2ccccc21
InChIKey: KSLGQQGSWZPFGA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.34, ALogP 3.31, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): COc1ccc(CCCCNC(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: NXIHIAGXLXNKMS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.38, ALogP 3.18, HBA 5, HBD 1, PSA 73.47, QED 0.7
Compound (SMILES): Cc1ccc(CCCCNC(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: GAJRNVNAABIKKD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.38, ALogP 3.48, HBA 4, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): O=C(NCCOCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: NPLQOXCJUHCDDJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 312.32, ALogP 2.37, HBA 5, HBD 1, PSA 73.47, QED 0.73