lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1ccc(Cl)cc1
InChIKey: FNLOYSHYLCJHER-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.87, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(Cc1ccc(Cl)cc1)N1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O
InChIKey: XRMFYWPUUCWBAI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.87, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1cccc(Cl)c1
InChIKey: GTOBYXNRRUPZQS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.87, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(C)(CN1C(=O)CC(=O)N(C2CC3CCC2C3)C1=O)c1cccc(Cl)c1
InChIKey: ZLXVZHLIVCPKOH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.9, ALogP 3.99, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NNJWHZVJWCHNGX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.39, ALogP 4.64, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cc(Cl)cc(Cl)c1
InChIKey: MNUGYYFFOWZMDJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.29, ALogP 3.91, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): FCCn1ccc2ccc(-c3nnc(N4CCN5CCC4CC5)o3)cc21
InChIKey: ZRTUGMRLPXGKGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of (+/-)[3H]-epibatidine from human alpha4beta2 nAChR transfected in HEK293 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.42, ALogP 2.95, HBA 6, HBD 0, PSA 50.33, QED 0.72
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O
InChIKey: LJSCPVBDGOFMAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.45, ALogP 4.3, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): CC(C)(C)C1=CC(=NNC(=O)c2cccnc2)C=C(C(C)(C)C)C1=O
InChIKey: MCYFPBQWTYELOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 339.44, ALogP 3.7, HBA 4, HBD 1, PSA 71.42, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LYBUYLOGJNQDIK-PXUYJNPLSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr measured after 48 hrs by prime/wash assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 4289.67
Compound (SMILES): CCN(CC)CCN(C)Cc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNTOXLYCXHCPAW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 732.89, ALogP 7.92, HBA 8, HBD 0, PSA 59.19, QED 0.06
Compound (SMILES): CCN(CC)CCN(C)C(C)c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIUBDEQUJJHTKT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 747.91, ALogP 7.87, HBA 9, HBD 0, PSA 72.08, QED 0.06
Compound (SMILES): CC(c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(C)CCN(C)C
InChIKey: TVYKSXYNPUZARC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 719.85, ALogP 7.09, HBA 9, HBD 0, PSA 72.08, QED 0.07
Compound (SMILES): CC(c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(C)CCCN(C)C
InChIKey: FGOBCJXNNVJAOQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 733.88, ALogP 7.48, HBA 9, HBD 0, PSA 72.08, QED 0.07
Compound (SMILES): CCN(CC)CCCCc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XNVHCNKXIHKJHK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 718.86, ALogP 8.2, HBA 8, HBD 0, PSA 68.84, QED 0.05
Compound (SMILES): CCN(CC)CCCc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NOAGQIOKLMWKGM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 704.84, ALogP 7.81, HBA 8, HBD 0, PSA 68.84, QED 0.07
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCCN3CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: WHQNDODSSAWZEZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 702.82, ALogP 7.57, HBA 8, HBD 0, PSA 68.84, QED 0.08
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(Cc2nnc(CCCN3CCCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: KMGVWPWRRLWZJP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 716.85, ALogP 7.96, HBA 8, HBD 0, PSA 68.84, QED 0.07
Compound (SMILES): CCN(CC)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SLZVNTJKLDVFOB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 733.88, ALogP 7.31, HBA 9, HBD 0, PSA 72.08, QED 0.06
Compound (SMILES): CN(C)CCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RNJYCRPQQBPATH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 705.83, ALogP 6.53, HBA 9, HBD 0, PSA 72.08, QED 0.08
Compound (SMILES): CN(CCN1CCCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DRUHJMPEAVCDDR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 745.89, ALogP 7.46, HBA 9, HBD 0, PSA 72.08, QED 0.07
Compound (SMILES): CN(CCN1CCCC1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QBPBLTQPOATORI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 731.86, ALogP 7.06, HBA 9, HBD 0, PSA 72.08, QED 0.07
Compound (SMILES): CN(C)CCCN(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JNWSOTRODQFKPI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 719.85, ALogP 6.92, HBA 9, HBD 0, PSA 72.08, QED 0.07
Compound (SMILES): CN(C)C[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: DWEUBXIQNVYDHT-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CNC[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-OCCSQVGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK293 cell membranes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): N#Cc1c[nH]c2ccc([C@@H]3CCC[C@H]3CN3CCCC3)cc12
InChIKey: ZRLNIPQICMTTPJ-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.41, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.93
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: KYSRSAQLNLJEGN-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.47, ALogP 5.06, HBA 2, HBD 1, PSA 42.82, QED 0.7
Compound (SMILES): CNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: PUIPTRFLVUMEKQ-JSGCOSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in HEK293 cell membranes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 253.35, ALogP 3.14, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): CCN(C)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: LRLXPHDTXILKAC-HOCLYGCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.4, ALogP 3.87, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CCN(CC)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: JLQFEIWZAHCDOE-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.43, ALogP 4.27, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: KFJOMTIWXJQZNJ-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 267.38, ALogP 3.53, HBA 2, HBD 2, PSA 51.61, QED 0.89
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1Cc1ccc2[nH]cc(C#N)c2c1
InChIKey: DMOBQDGHIHODJN-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 253.35, ALogP 2.78, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: DWEUBXIQNVYDHT-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cell membranes
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CN(C)C[C@@H]1CCC[C@H]1c1ccc2c(c1)c(C#N)cn2C
InChIKey: MTLYLLNBEUJEJH-HOCLYGCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.4, ALogP 3.5, HBA 3, HBD 0, PSA 31.96, QED 0.86
Compound (SMILES): CN(C)C[C@@H]1C[C@H]1c1ccc2[nH]ccc2c1
InChIKey: ZYTYBTITDORGHF-STQMWFEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 214.31, ALogP 2.83, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1C[C@H]1c1ccc2[nH]cc(C#N)c2c1
InChIKey: ZALXONRNDYIIGY-AAEUAGOBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Brc1ccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SCHJQHIDAWSODA-FPYGCLRLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.22, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: VPPHMKQSXQXLTA-SOFGYWHQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 22030 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.32, ALogP 3.59, HBA 7, HBD 0, PSA 100.52, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: GBRFASBGKHUAKZ-QPJJXVBHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 18240 nM (pChEMBL 4.739999771118164)
Descriptors: MW 351.32, ALogP 3.59, HBA 7, HBD 0, PSA 100.52, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: XKWMOCQPQWTQIW-FPYGCLRLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.32, ALogP 3.59, HBA 7, HBD 0, PSA 100.52, QED 0.52
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1cccc(C(F)(F)F)c1
InChIKey: UYEXFTZFTBKTSS-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.39, ALogP 3.62, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(C(F)(F)F)c2)C1=O
InChIKey: BBOLISGYTISJHF-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.41, ALogP 4.01, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)NC(=S)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: IPPPADHTNWDRJH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cccc(Cl)c1
InChIKey: AJKSBVCOTKODMF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.8, ALogP 3.01, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): C[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-DOMZBBRYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): C[C@H]1CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-SWLSCSKDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: MTWKHJUQYFVCHB-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: MTWKHJUQYFVCHB-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: PROGJMDSZVGORE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: PLVFCLKRSMXMLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C1
InChIKey: ASUPALFNMIVBLS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGCNZILWZBJOMI-WFASDCNBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CC1
InChIKey: QTDSYTSWQYNZSB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H]1CCCC[C@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: JGNHOVKHRJQKTI-XJKSGUPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: YDLHMUFCKVDRIE-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): C[C@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O
InChIKey: YDLHMUFCKVDRIE-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C[C@H]2CCCO2)C(=O)N1CCc1cccc(Cl)c1
InChIKey: KGTWIWDFJMQFRA-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 350.8, ALogP 2.24, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1cccc(Cl)c1
InChIKey: DCCFYCBYFZNPGZ-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1cccc(Cl)c1
InChIKey: DCCFYCBYFZNPGZ-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1C(=O)CC(=O)N(CCc3cccc(Cl)c3)C1=O)C2
InChIKey: HMUUPXGVRHNTPJ-ZWWNWMABSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.28, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@H](CN3C(=O)CC(=O)N(CCc4cccc(Cl)c4)C3=O)[C@H]1C2
InChIKey: XADKVGGRZIWFQC-JFIYKMOQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 402.92, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): C[C@H]1[C@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@@H]2C[C@H]1C2(C)C
InChIKey: GQKLSSZFSJGFQZ-AETAKHFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): C[C@@H]1[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: GQKLSSZFSJGFQZ-DHXZDTOLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): O=C1CC(=O)N(C2CC3CCC2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-DOMZBBRYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): C[C@H]1CCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-SWLSCSKDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: KCLRPHBXNOKMFE-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)CCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: KCLRPHBXNOKMFE-OAHLLOKOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: FLQXRRHYRQYFCC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1(C)CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: ZVPGTNZAMTXWKJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C1
InChIKey: YHWWPYUITXNAKW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: ZBMFHOJQGNDBJA-WFASDCNBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.83, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CC1CCC(N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)CC1
InChIKey: CKZGPMLVLBAAHV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@H]1CCCC[C@H]1N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: WHFVNZONTMVQGV-XJKSGUPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.86, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C[C@@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: DUSDZHJBSIONSR-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): C[C@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIKey: DUSDZHJBSIONSR-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.88, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C1CC(=O)N(C[C@H]2CCCO2)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: NPTQLWJTMWYFPR-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.8, ALogP 2.24, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CC[C@@H]2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-LZWOXQAQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1ccc(Cl)cc1
InChIKey: AMRPDRKKGBUQSS-IJEWVQPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 360.84, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C1=O)C2
InChIKey: YYHKGMNCVMPCGZ-ZWWNWMABSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.28, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@H](CN3C(=O)CC(=O)N(CCc4ccc(Cl)cc4)C3=O)[C@H]1C2
InChIKey: DHCUZFWNXIADAL-JFIYKMOQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): C[C@H]1[C@H](N2C(=O)CC(=O)N(CCc3ccc(Cl)cc3)C2=O)C[C@@H]2C[C@H]1C2(C)C
InChIKey: SHIWYZPUXXEVIX-AETAKHFUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.92, ALogP 4.13, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1ccccc1F
InChIKey: WTMAGUQYKJOINO-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse EL expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 315.39, ALogP 4.72, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C(NCCCCCCc1ccccc1)OCc1ccccc1F
InChIKey: WQFNTNZUECBLPM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse EL expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 329.42, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C(NCCCCCCc1ccccc1)SCc1ccccc1F
InChIKey: UHUVJMZFLFMMLG-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human LPL expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.48, ALogP 5.57, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C(NCCCCCOc1cc(F)cc(F)c1)SCc1nnc(-c2ccccc2)o1
InChIKey: LZSHRHKOOOQWST-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Time dependent inhibition of human EL (19 to 500) expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.48, ALogP 5.21, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): Cc1cc(C)nc(NC[C@@H]2CC3(CC3)CN2C(=O)c2nc(C)sc2-c2ccccc2)n1
InChIKey: PMJFHEYTYKKNJY-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.58, ALogP 4.63, HBA 6, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIKey: UAGIOQUVPZGBMF-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.48, ALogP 4.37, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccccc2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIKey: AORYYSDWZJZQSQ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 466.51, ALogP 5.58, HBA 4, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIKey: IKQMQSFNINGJEH-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using BFC as substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.54, ALogP 5.64, HBA 5, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(Nc3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)[nH]n2)cc1
InChIKey: ACYNADYUOBVZNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 475.58, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.32
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Nc1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIKey: KYAQWTUQMURQQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.58, ALogP 3.95, HBA 8, HBD 3, PSA 87.11, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(N)n(-c3nc(C(=O)Nc4ccccc4N4CCNCC4)cs3)n2)cc1
InChIKey: XPORPGVGKXTFMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.58, ALogP 3.25, HBA 9, HBD 3, PSA 110.33, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: VVIQCBKAZPYKRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.5, ALogP 2.8, HBA 7, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): O=C(Nc1ccncc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: YVJKTILSXBCBJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.5, ALogP 2.8, HBA 7, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: AZANZJSFBFVLEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 407.5, ALogP 2.8, HBA 7, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): O=C(Nc1ncccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: FNZUBLMCAXMLQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.5, ALogP 2.8, HBA 7, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1
InChIKey: RUMKYLOTDPGPFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.48, ALogP 3.61, HBA 7, HBD 2, PSA 83.29, QED 0.54
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XKZZOSWXBFUKQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 3.35, HBA 6, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1
InChIKey: GFTMHUSWBFXXNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.55, ALogP 4.08, HBA 7, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1
InChIKey: ODOVYJKTSPVTPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.55, ALogP 4.08, HBA 7, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: WGUIULKHAJSSCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.56, ALogP 4.66, HBA 7, HBD 2, PSA 79.38, QED 0.44