lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](SC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QQKYQAUXDYEBPZ-AXFZOFTKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1034.27
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RMZLJLMGQDKPQE-RLXPKYQOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1018.2
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FHJTUNPAVOIOKG-VGTQXBBOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1032.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DZEVULXVNNNNGX-DACMYBEBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 948.11, ALogP -3.38, HBA 13, HBD 11, PSA 371.3, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UAXALIGVPPAHAT-GESINAPRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1022.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SAROBYGIPHQGGW-WRLGQHNVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1020.25
Compound (SMILES): CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NMHDGUIZZYBIPM-SFKWGLIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1036.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RDXACMZSHYCPJK-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1034.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PEHZFVBAOMWQGJ-WSCPPPQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHMYDRIDVHFDSF-WSCPPPQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XHDZGDMJNNYGDX-SJMOYVGOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1042.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZHUJORNLGMGOIX-NIFJBHDKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XISUPLHQRSZXIY-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(C)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNICPCYYCCDASE-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OBPIZQPOWAKUBG-STSAMRHRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1060.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(OC)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MHBREDPLUPHLHN-NIFJBHDKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1072.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSUGDZZJDWYRIA-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccnc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HYBOKYCZQCAMNF-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LXGLNKPNFPYPDN-LZNUSVCISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRLOWUYUFGNHNY-OTQBRQNKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccn2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JOBPTSBRHGMVFL-SJMOYVGOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccncc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DJUWRCYKBXNLDA-SJMOYVGOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HMIDMWUTPHTDKB-WRLGQHNVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1048.28
Compound (SMILES): Cl.O=C1CNCC2(CC2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: AZXLOZLZVXIRFJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 285.17, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HXJWEYPXEZZATP-GAJHUEQPSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.47, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: MGCJPZAHHFJYBA-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 5.52, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: WNXYOMAVTPCODN-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.51, ALogP 5.44, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: RZLGXMUFJRNCFA-QMHKHESXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.48, ALogP 5.35, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: RGUSHRDWYLELRG-QMHKHESXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.47, ALogP 6.67, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: KRQNRCGKZXQJBI-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.5, ALogP 5.66, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CO)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: LEGSCEIDRZQSRJ-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.5, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: XYFBFOQWZFRJRE-RBTNQOKQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.6, ALogP 5.48, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3cccc(CN4CCCCC4)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: VKGQTQLKCFTHGK-PZGXJGMVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](NC=O)C[C@@H]1C
InChIKey: SQABPUFSJZTJLQ-MHECFPHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.54, ALogP 4.27, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C
InChIKey: PUNVKJCIBZPRIL-GAJHUEQPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.53, ALogP 4.48, HBA 3, HBD 1, PSA 49.57, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccccc2)C[C@H]1C
InChIKey: HHLPOWRWLBEWKR-MNNSJKJDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(C)(C)C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: LSWFCIPBUIBLDW-UZTOHYMASA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.61, ALogP 6.74, HBA 4, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@@H]1C
InChIKey: KBDDUZVOHAQRGN-UPCLLVRISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.57, ALogP 4.75, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: UBIAANPPYMMVSI-SSOJOUAXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.6, ALogP 4.84, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C
InChIKey: PXXDOEMDQBOWHE-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.51, ALogP 5.66, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: LOCYBPVGKQMTII-UPCLLVRISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.5, ALogP 5.58, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2cccc(F)c2)C[C@@H]1C
InChIKey: OUZWCWPWAOUTBA-UPCLLVRISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.47, ALogP 5.66, HBA 3, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C#N)cc4)cc32)c1
InChIKey: WHZNMFZHYFFFQG-SSOJOUAXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.51, ALogP 5.53, HBA 4, HBD 1, PSA 65.36, QED 0.61
Compound (SMILES): COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C(=O)O)cc4)cc32)c1
InChIKey: KPXUTHWBDFMTIF-UPCLLVRISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.5, ALogP 5.36, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): COc1ccccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(C(=O)O)cc3)cc21
InChIKey: LWXZPBREHHJQDV-QMHKHESXSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.5, ALogP 5.36, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: RQIIFBZTLQWCIO-KCWXNJEJSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.08, ALogP 7.29, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CC(=O)N1c2ccc(-c3cccc(C(=O)O)c3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: VQFWLAVCHMSMML-NPMXOYFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)c1
InChIKey: KQMNYLGXKJUKRF-UPCLLVRISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.95, ALogP 6.09, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(N)=O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: BYXLVMRVUBFJJF-NPMXOYFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.94, ALogP 5.4, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: HOKBYNWGGRGLKN-BXKMTCNYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.94, ALogP 6.61, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)CCN3C(C)=O)cc1
InChIKey: RQQNIOYWIPRSRO-HSZRJFAPSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1
InChIKey: VVGPBWJARARNSE-XMTFNYHQSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.48, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.46
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC/C=C\C12CC3CC(CC(C3)C1)C2
InChIKey: NGXJLNWOFGXCDY-PJLPYOADSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.54, ALogP 1.69, HBA 5, HBD 4, PSA 84.16, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: HBNZOGWTAOYFRQ-AEYPVHQJSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.58, ALogP 1.54, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCC12CC3CC(CC(C3)C1)C2
InChIKey: ZIOJXWDAAUVOFR-FAIWKWDXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.56, ALogP 1.91, HBA 5, HBD 4, PSA 84.16, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@H]5CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RONFUEZMVTVAJF-VDJXWZONSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 617.96, ALogP 6.34, HBA 6, HBD 4, PSA 93.39, QED 0.14
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIKey: BXIWEAVNUFIVND-MYHHCFDCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.56, ALogP 1, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: NPVJKFWTZRIYHO-IUTRHFFQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.69, ALogP 3.74, HBA 6, HBD 4, PSA 93.39, QED 0.2
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIKey: JLJXOROVAFNSCP-XMTFNYHQSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.43, ALogP 0.13, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIKey: RTNFUFFWGXVOPY-CIAFKFPVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.49, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cc2ccccc2c2ccccc12
InChIKey: ULWVXKHMHFFLQL-XDZVQPMWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 2.44, HBA 6, HBD 4, PSA 93.39, QED 0.3
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: IMYBJLKJUZUZCD-WKWYISCVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.57, ALogP 3.03, HBA 6, HBD 4, PSA 93.39, QED 0.23
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1
InChIKey: VVGPBWJARARNSE-WNRNVDISSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.48, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.46
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWORIPUWULNBFL-ZCRDLLLKSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.56, ALogP 0.39, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC/C=C\C12CC3CC(CC(C3)C1)C2
InChIKey: NGXJLNWOFGXCDY-PESFBCEBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.54, ALogP 1.69, HBA 5, HBD 4, PSA 84.16, QED 0.4
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: HBNZOGWTAOYFRQ-ZHBFDKFYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.58, ALogP 1.54, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCC12CC3CC(CC(C3)C1)C2
InChIKey: ZIOJXWDAAUVOFR-CURLCGPBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.56, ALogP 1.91, HBA 5, HBD 4, PSA 84.16, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@@H]5CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RONFUEZMVTVAJF-VGNYGVJBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 617.96, ALogP 6.34, HBA 6, HBD 4, PSA 93.39, QED 0.14
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIKey: BXIWEAVNUFIVND-JOJQPZRSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.56, ALogP 1, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: NPVJKFWTZRIYHO-ROSHKRJISA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.69, ALogP 3.74, HBA 6, HBD 4, PSA 93.39, QED 0.2
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIKey: JLJXOROVAFNSCP-WNRNVDISSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.43, ALogP 0.13, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIKey: RTNFUFFWGXVOPY-FNAHDJPLSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.49, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cc2ccccc2c2ccccc12
InChIKey: ULWVXKHMHFFLQL-QEGGNFSNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.55, ALogP 2.44, HBA 6, HBD 4, PSA 93.39, QED 0.3
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: IMYBJLKJUZUZCD-KBJUPQRZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.57, ALogP 3.03, HBA 6, HBD 4, PSA 93.39, QED 0.23
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-CJRSTVEYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: YMWWYTOTURKGDE-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: GBGOUGJOHMBDPJ-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: VZJFARCTRJANNN-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: BSXLSTWHMGWCHH-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: KSCBNPOXGKLPEB-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: XEZREDYRCTYQGC-PEISPCAHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: CHMJMOCFEUVONE-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: PASBETRJWMRBPP-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): N#Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: UPTPKEASQZRVIR-ZFFYZDHPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: PGOGHEZNHFQKSP-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccc(F)c2)cc1
InChIKey: VYGIZBXHTDCYFB-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2F)cc1
InChIKey: UTSWRZLFROEVIR-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WHMRDWKWVDYZNI-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.98, ALogP 2.45, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OKDRGJWUVVWQBR-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QNRQAUQEJQHXSC-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.52, ALogP 3.84, HBA 6, HBD 4, PSA 93.39, QED 0.27
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: CJZGTRIZBSILBI-RRJCBXKSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.54, ALogP 1.53, HBA 8, HBD 4, PSA 111.85, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIKey: GMGNEDCNRHODKX-USXZWKKNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.57, ALogP 1.57, HBA 8, HBD 4, PSA 111.85, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCCCO3)cc1
InChIKey: FGUXCOMLHUOVQN-QGNCETNGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.59, ALogP 1.96, HBA 8, HBD 4, PSA 111.85, QED 0.38
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccncc2)cc1
InChIKey: UREFFIFWVQKFRH-KAOXLYBCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccnc2)cc1
InChIKey: AMLQENSKNMNTMM-KAOXLYBCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cncnc2)cc1
InChIKey: ZHWSUXPSLGCZQT-CIAFKFPVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.51, ALogP 0.59, HBA 8, HBD 4, PSA 119.17, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccnc(F)c2)cc1
InChIKey: JTKFISWXXXQDSQ-IRMYBRCSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.51, ALogP 1.33, HBA 7, HBD 4, PSA 106.28, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)nc2)cc1
InChIKey: DEQNMNQGJBQUJM-IRMYBRCSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.51, ALogP 1.33, HBA 7, HBD 4, PSA 106.28, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-UEQSERJNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cn1
InChIKey: BGTJHDMTRWMJKT-KAOXLYBCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: QTQLWKLZSPZQTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 509.72, ALogP 4.5, HBA 7, HBD 0, PSA 61.8, QED 0.44