lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c2c(c3ccccc31)CC(O)CNC2=O
InChIKey: YAHIJJVFNXWNIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 0.83, HBA 3, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BTPGAJNFYOISJR-DTKZEWQESA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 609.76, ALogP 3.33, HBA 7, HBD 3, PSA 135.36, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: DSIWYEJDEYCUAK-AOJNWGRGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.61, ALogP 1.88, HBA 6, HBD 3, PSA 126.13, QED 0.24
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(C)c2n1
InChIKey: IXGVXSILBAWYMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.34, ALogP 2.27, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(CC)c2n1
InChIKey: JFVSDLCYVKKSJL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 271.37, ALogP 2.75, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(CCC)c2n1
InChIKey: RCGMEVRXXFOQDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): C=CCn1cnc2c(N)nc(C#CCCCCCC)nc21
InChIKey: GLADWVNGMJZLNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.92, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): C#CCn1cnc2c(N)nc(C#CCCCCCC)nc21
InChIKey: OTYGGGUXFQSYSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.36, ALogP 2.36, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(CC#N)c2n1
InChIKey: ZMEOYIDPOMWJRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 2.25, HBA 6, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(CCO)c2n1
InChIKey: CEXFAYOGPLMFMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 1.72, HBA 6, HBD 2, PSA 89.85, QED 0.62
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(C3CCCC3)c2n1
InChIKey: KCYRJBDOYYGXLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.85, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): CCCCCCC#Cc1nc(N)c2ncn(Cc3ccccc3)c2n1
InChIKey: NPFLSIUQDJZZNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.78, HBA 5, HBD 1, PSA 69.62, QED 0.55
Compound (SMILES): C#CCn1c(Br)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: SFZVZANTMXWQKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 360.26, ALogP 3.13, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): C#CCn1c(Cl)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: DJHFBTCADFSQLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.81, ALogP 3.02, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: FTUPYMBDPZBKRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.46, ALogP 4.03, HBA 5, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: DOMIRPZBPSNMDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.45, ALogP 4.17, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): C#CCn1c(-c2ccco2)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: AMJBNGGDQPNIDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 347.42, ALogP 3.62, HBA 6, HBD 1, PSA 82.76, QED 0.54
Compound (SMILES): C#CCn1c(-n2nccn2)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: RWMNMAZHKGFWDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 348.41, ALogP 1.94, HBA 8, HBD 1, PSA 100.33, QED 0.54
Compound (SMILES): C#CCn1cnc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: NZMIEQAZNOOYLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 295.35, ALogP 1.09, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): C#CCn1c(Br)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: UYYNNRWFLVQUKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 374.24, ALogP 1.85, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): C#CCn1c(Cl)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: SOZROBWZKBVOPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.79, ALogP 1.74, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): C#CCn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: GTGGDWUGNLGPSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodilation incubated for 10 mins prior to addition of 5-HT
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 361.41, ALogP 2.35, HBA 7, HBD 2, PSA 102.99, QED 0.68
Compound (SMILES): Cn1c(C(=O)N2CCNCC2)cc2[nH]c(=O)c3ccccc3c21
InChIKey: QGSPNVHRGUIXIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 310.36, ALogP 1.07, HBA 4, HBD 2, PSA 70.13, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
InChIKey: ZGXIQNQONGNSAD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.38, ALogP 1.41, HBA 4, HBD 1, PSA 61.34, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
InChIKey: RVSBRHXVUBEDKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.44, ALogP 2.19, HBA 4, HBD 1, PSA 61.34, QED 0.77
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2[nH]c(=O)c3ccccc3c21
InChIKey: DTICZQLWUDDZCJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.48, ALogP 2.98, HBA 4, HBD 1, PSA 61.34, QED 0.58
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cc4[nH]c(=O)c5ccccc5c4n3C)CC2)c1
InChIKey: SBKROWGVYPNEHV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.51, ALogP 2.99, HBA 5, HBD 1, PSA 70.57, QED 0.54
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2[nH]c(=O)c3ccccc3c21
InChIKey: BRLOXHLRMLECCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 2.89, HBA 6, HBD 1, PSA 104.48, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
InChIKey: FLVOEVWPISBNNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.5, ALogP 1.52, HBA 5, HBD 1, PSA 95.48, QED 0.7
Compound (SMILES): Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21
InChIKey: GDBPIGSALGDYPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.38, ALogP 1.46, HBA 4, HBD 2, PSA 70.13, QED 0.71
Compound (SMILES): CN1CCCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
InChIKey: IKQKARNYHFFILV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.41, ALogP 1.8, HBA 4, HBD 1, PSA 61.34, QED 0.74
Compound (SMILES): CN(C)CCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C
InChIKey: JQQUGUJBDAFXIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 1.31, HBA 4, HBD 2, PSA 70.13, QED 0.76
Compound (SMILES): CN(C)CCCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C
InChIKey: WZQSMNVGGNTEQV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.4, ALogP 1.7, HBA 4, HBD 2, PSA 70.13, QED 0.7
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2[nH]c(=O)c3ccccc3c21
InChIKey: FDUBMRNVMUNTLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 2, PSA 79.36, QED 0.67
Compound (SMILES): Cn1c(C(=O)N2CCCNCC2)c(Cl)c2[nH]c(=O)c3ccccc3c21
InChIKey: DZANRVRUOVLTGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.83, ALogP 2.11, HBA 4, HBD 2, PSA 70.13, QED 0.7
Compound (SMILES): Cn1c(C(=O)N2CCCNCC2)c(Br)c2[nH]c(=O)c3ccccc3c21
InChIKey: YLDLPUCCEKVTRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.28, ALogP 2.22, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
InChIKey: XLKDXIOMVRQKDE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 1.32, HBA 4, HBD 1, PSA 57.58, QED 0.85
Compound (SMILES): CN(C)C1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
InChIKey: FJZCSVBGUDNLRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 6429 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.47, ALogP 2.1, HBA 4, HBD 1, PSA 57.58, QED 0.89
Compound (SMILES): Cn1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)cc2c1-c1ccccc1C(=O)NC2
InChIKey: JGENBXKNWLOKRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.47, ALogP 4, HBA 3, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CN1CCCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
InChIKey: RTQWJEGAYFOZDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 1.71, HBA 4, HBD 1, PSA 57.58, QED 0.85
Compound (SMILES): Cn1c(C(=O)NCCN2CCCC2)cc2c1-c1ccccc1C(=O)NC2
InChIKey: CYLSSHZFVCERHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 8167 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.44, ALogP 1.76, HBA 4, HBD 2, PSA 66.37, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: NLQWKCUCXRLTEV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.44, ALogP 2.44, HBA 4, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)c2sc3c([nH]c(=O)c4ccccc43)c2C)CC1
InChIKey: WXFGNEQQWVQXJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.46, ALogP 2.83, HBA 4, HBD 1, PSA 56.41, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C)C)CC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: OOXIMZVAIVZRCI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.49, ALogP 3.22, HBA 4, HBD 1, PSA 56.41, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC(N(C)C)CC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: HXFCZVDLWKIFFO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.49, ALogP 3.22, HBA 4, HBD 1, PSA 56.41, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: QSUKOXOCHHQXGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 418.49, ALogP 5.12, HBA 3, HBD 1, PSA 53.17, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: YJWMLUVDPMSGOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.51, ALogP 2.03, HBA 5, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: ZNTLLJAZXHKDQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.46, ALogP 2.11, HBA 5, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)sc2c1[nH]c(=O)c1ccccc12
InChIKey: MTOBQDMETSTOTD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 after 1 hr by ELISA
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.46, ALogP 2.88, HBA 4, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: JTCWAXISFRLVOA-ACJLOTCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 282.39, ALogP 3.35, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1)[C@@H]1CC[C@@]2(C)C1(C)C
InChIKey: JTCWAXISFRLVOA-SCLBCKFNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.39, ALogP 3.35, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): CCn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: ZHZXIENMWUYMCT-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.41, ALogP 3.83, HBA 3, HBD 0, PSA 26.93, QED 0.83
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2)n1Cc1ccccc1
InChIKey: CHVFRXVZTYHSFP-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 358.49, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): CCCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: NWZNVVNRZFCYCL-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.43, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.82
Compound (SMILES): CC(C)n1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: CJOCRBWZBNENBF-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.43, ALogP 4.53, HBA 3, HBD 0, PSA 26.93, QED 0.8
Compound (SMILES): C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: VNOUQSPHCUCMJL-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2F)n1Cc1ccccc1
InChIKey: QRUSKBMOVQUFNV-OSPHWJPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 0, PSA 26.93, QED 0.63
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: OUANOAMFFAKLPS-XIKOKIGWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.38, ALogP 4.37, HBA 3, HBD 0, PSA 26.93, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccccc1
InChIKey: PHUJLIRGKVQXJQ-OSPHWJPCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.46, ALogP 5.14, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1CCc1ccccc1
InChIKey: VRBHXCAZZKFOKZ-CJAUYULYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.49, ALogP 5.33, HBA 3, HBD 0, PSA 26.93, QED 0.57
Compound (SMILES): Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDMFKWUZUDRFEG-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.93, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1-c1c(Cl)cccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: OOBNDFSIHFWGOH-MGNBDDOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 351.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.93, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1-c1cccc(I)c1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: NOPGMCGZGOFYEM-ACJLOTCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.28, ALogP 3.96, HBA 3, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)cc1
InChIKey: QFSDKHPEZOHTHZ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.41, ALogP 3.66, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): COc1c2c(nn1-c1ccc(C)cc1)[C@]1(C)CC[C@H]2C1(C)C
InChIKey: LLZZIUXEXKHAHP-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 296.41, ALogP 4.36, HBA 3, HBD 0, PSA 27.05, QED 0.82
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccn1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: QYTUGODFCXAKLV-DIFFPNOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.38, ALogP 2.75, HBA 4, HBD 0, PSA 39.82, QED 0.81
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDOLONWICSGMOO-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.83, ALogP 4, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c1
InChIKey: USEUGACTKRBWBJ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.41, ALogP 3.36, HBA 4, HBD 0, PSA 36.16, QED 0.85
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: WFSAUDCOZFPDFP-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 26.93, QED 0.83
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: VYKHHRFZDHVGDQ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.41, ALogP 4.43, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c1
InChIKey: DZLSEJMVWUJDBE-RLWLMLJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.54, ALogP 5.39, HBA 3, HBD 0, PSA 26.93, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O
InChIKey: IYXWSFFOIIMVHP-LRMGWDNHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 86270 nM (pChEMBL 4.059999942779541)
Descriptors: MW 519.19, ALogP -1.22, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): Nc1ccn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3O)c(=O)n1
InChIKey: LSTGCLQXGYREJT-IBCQBUCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.17, ALogP -1.8, HBA 13, HBD 6, PSA 259.42, QED 0.22
Compound (SMILES): O=c1ccn([C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RSSDTUFQOLIPRO-IBCQBUCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.15, ALogP -2.09, HBA 12, HBD 6, PSA 253.37, QED 0.21
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: PYKYQYMIAMREBH-HLJYALQUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 535.19, ALogP -1.93, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCO[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: TWQYPHBNXVLXAW-BQIHAETKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UCALKYGDSCLCAF-POJKVFINSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: JCNNVJAIWLPOMY-JETXTKBJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KPVIXBKIJXZQJX-FCEONZPQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.74, ALogP 3.87, HBA 7, HBD 3, PSA 109.85, QED 0.38
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc32)c1C
InChIKey: HAXIOICGNCICAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.38, ALogP 2.49, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: BLNAAWXUNQHVNT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 1.28, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIKey: HTYQZSAJLSHXHT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.38, ALogP 1.81, HBA 7, HBD 2, PSA 102.16, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1
InChIKey: BPOMAKFXYIVWGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 0.92, HBA 8, HBD 2, PSA 111.39, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: LCCDAYCGXSEETO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 0.98, HBA 8, HBD 2, PSA 105.4, QED 0.63
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2nc3ccccc3n12
InChIKey: GHJCFDISWJGCBY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.49, ALogP 6.52, HBA 3, HBD 1, PSA 45.98, QED 0.37
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12
InChIKey: RNAZYMHNUQJZSX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.5, ALogP 5.62, HBA 3, HBD 3, PSA 77.33, QED 0.34
Compound (SMILES): CC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1C
InChIKey: QDHXRBMEFDIFHB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.46, ALogP 6.23, HBA 2, HBD 1, PSA 45.75, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1C
InChIKey: GGOWRUXTCSMBBF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.49, ALogP 6.2, HBA 3, HBD 1, PSA 54.98, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1-c1ccccc1
InChIKey: VUSSFVVQNMDDEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.56, ALogP 7.56, HBA 3, HBD 1, PSA 54.98, QED 0.27
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(C#N)c(=O)[nH]1
InChIKey: XNNGIWMVYSKXIW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.41, ALogP 4.88, HBA 2, HBD 2, PSA 72.44, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)[nH]c1=O
InChIKey: QCNZXDXKYLMQEY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.46, ALogP 5.19, HBA 3, HBD 2, PSA 74.95, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2C(=O)N2CCN(CCO)CC2)c(OC(C)C)c1
InChIKey: ROSNPAITVFVLCS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) expressed in Escherichia coli BL21 cells assessed as p53 activation by measuring inhibition of His-p53 ubiquitination after 1 hr by fluorescence spectroscopy
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 609.55, ALogP 6.56, HBA 7, HBD 1, PSA 80.06, QED 0.24
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: KVPYWPCXOCOBAY-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SBPFCSOBZCUMQN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.56, ALogP 4.27, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YRZQLUTYTYKRDR-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.59, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: ACUKXRUOCHOLBD-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.61, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: AUCKVKQWGROOGP-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: BJMNCHJRROFKRW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: GTVKVGHYJRVQGJ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 447.6, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QAQUWJFCRJVGJF-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.64, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: OVZPENSQGYNDQT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.59, ALogP 4.47, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: FYSUGESXRLOXAS-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: CPZASVBTBWSZLR-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.58, ALogP 4.61, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: GACONIJYXPIXDE-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 441.62, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CEGPXKHTVSCYAW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 439.6, ALogP 4.62, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MZSXYSXQJAPVNT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPYIRDDXPIEZRB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: IBOXUSBJIPXXOS-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 457.59, ALogP 4.76, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCURIJNJFSBELZ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.63, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XHHULPRRINQQSR-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.62, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BEGLUOXVRUSEEJ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45