lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2[nH]cc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: BSXZWPIJIYKAQE-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.55, ALogP 2.29, HBA 7, HBD 6, PSA 191.26, QED 0.2
Compound (SMILES): CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]
InChIKey: NLSVHHVYIAAKOR-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 665.95, ALogP 11.87, HBA 1, HBD 0, PSA 6.25, QED 0.13
Compound (SMILES): CCCCN1/C(=C/C=C/c2sc3ccc(Br)cc3[n+]2CCCC)Sc2ccc(Br)cc21.[I-]
InChIKey: SOTSQINELSAPMT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 579.45, ALogP 8.78, HBA 3, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): C(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIKey: RUWWPKPJOAZBIT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT5 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 645.92, ALogP 11.23, HBA 3, HBD 0, PSA 7.12, QED 0.14
Compound (SMILES): CCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIKey: LLDCJQQWMKMDPX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT5 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 704.41, ALogP 10.7, HBA 1, HBD 0, PSA 6.25, QED 0.19
Compound (SMILES): Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIKey: VPQNTXFFSYPIID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 2.79, HBA 7, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1
InChIKey: DZKFJBACCWTQSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1
InChIKey: GBUFGAHGZPUUTQ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 426.9, ALogP 3.13, HBA 7, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIKey: VNDPDOBDSCDEBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 445.88, ALogP 2.67, HBA 8, HBD 2, PSA 102.16, QED 0.6
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1ccn(C(CO)c2ccc(Cl)c(F)c2)c(=O)c1
InChIKey: JXKNNYQQOGCFRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.92, ALogP 3.58, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RTMAZSIJEAZCLA-DNVCBOLYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion protein in E. coli and corresponding to aa 8-360. The substrate used was the fluorescent Omnia peptide S/T17 (Invitrogen of Carlsbad, Calif.; Cat. KNZ1171C). Test compounds were diluted in dimethylsulfoxide (DMSO) in 3-fold serial dilutions at 100× final concentrations. In addition to compound, the assay contained 50 mM HEPES [pH 7.3], 10 mM MgCl2, 1 mM DTT, 0.005% Triton-X100, 5 nM ERK-2 enzyme, 6.25 μM S/T17 peptide substrate and 25 μM ATP (corresponding to the observed Km) for a total reaction volume of 25 μL. The assay was run at ambient temperature in a white 384-well polypropylene plate (Nunc, Inc of Naperville, Ill.; Cat. 267462) collecting data every 50 seconds for approximately 30 minutes on an Envision plate reader (PerkinElmer, Inc. of Waltham, Mass.); Excitation 340 nm/Emission 495 nm.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.88, ALogP 2.1, HBA 8, HBD 3, PSA 109.5, QED 0.46
Compound (SMILES): NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-CEGHPUJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-PZBSVLGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-FGDOCSQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VYPXWZHAUNVZPU-KVJCXPBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-MYHRABSESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-ZIUUJSQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-YFXPIYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IVXHBCXEBKTTJP-UCWKTGAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BYINXJDULLMKJB-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-MYHRABSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 3288 nM (pChEMBL 5.480000019073486)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): CCCCOc1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJTWPGNEUJLDBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.96, ALogP 4.48, HBA 5, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DPHZJCROSSBHSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.97, ALogP 4.62, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HJBSZHIETZPEQW-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant A3 adenosine receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 15 mins
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: REGVNYFRZZOKQV-NQWXTVAOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP -0.11, HBA 9, HBD 4, PSA 138.33, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: HNKLOTLXGUSHSI-NQWXTVAOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PDSP screening
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.49, ALogP 0.36, HBA 9, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RVLAHZAHALVQKF-AQPYCOETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 458.93, ALogP 1.01, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZZIQBCUVRUILN-AQPYCOETSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 503.38, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: IXZQRHYGJJQAMO-RMIXPHLWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by dixon-plot method
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 954.08, ALogP -5.87, HBA 15, HBD 17, PSA 455.56, QED 0.01
Compound (SMILES): Cl.Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ARYYGPKEMUFRCD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.36, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZFCKGWSPRRORFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Cl.Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YGTIDRGETASXQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.85, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C2CC2CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GVQHXBLHRPYIRA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.4, ALogP 2.74, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Cl.Fc1cccc(CC2CC2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: LUVKXYMOSKKHHP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cl.N#Cc1cccc(CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: WIXNOIPZVKWSKI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.36, ALogP 1.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): Cc1cncn1-c1nccc(CCNCCCc2cccc(F)c2)n1.Cl
InChIKey: NTYRNOKRWWTRNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C[C@@H]2C[C@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-KQKCUOLZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.Fc1cccc(C[C@H]2C[C@@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-NKGQWRHHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity to recombinant human neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWDWGLVLLJCBMR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.04, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
InChIKey: NYVUSSXLPQHLMH-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.48, ALogP 5.51, HBA 6, HBD 3, PSA 102.16, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: PVNWAPAWLNSQHB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.61, ALogP 5.85, HBA 9, HBD 1, PSA 109.5, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: AOPRQCPYNNEYPV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.63, ALogP 5.74, HBA 9, HBD 2, PSA 117.06, QED 0.19
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIKey: QLCVZRYQHBSADC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.61, ALogP 6.16, HBA 8, HBD 1, PSA 91.04, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3N)cc2n1
InChIKey: JGQCTMHFTXGHEP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 542.6, ALogP 5.43, HBA 9, HBD 2, PSA 117.06, QED 0.2
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3Cl)cc2n1
InChIKey: LTKYUQAQPQMHNJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.03, ALogP 6.5, HBA 8, HBD 1, PSA 91.04, QED 0.22
Compound (SMILES): CNc1ncc2c(F)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: KFTURBBKSPHDAZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 574.62, ALogP 5.88, HBA 9, HBD 2, PSA 117.06, QED 0.18
Compound (SMILES): CNc1ncc2c(Cl)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: MOEKDAUMPQWOMG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 591.07, ALogP 6.4, HBA 9, HBD 2, PSA 117.06, QED 0.16
Compound (SMILES): Cc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: YVGNBSYAGOXRNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 541.61, ALogP 6.01, HBA 8, HBD 1, PSA 105.03, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2s1
InChIKey: FMKSPJHSPNIVAS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: CTFSTDZNMXJUAP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: XUIZYNXJUPSUNY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.67, ALogP 6.28, HBA 8, HBD 2, PSA 94.94, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(N)sc2c1
InChIKey: GNBOANVFMKLPAQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.64, ALogP 5.82, HBA 8, HBD 2, PSA 108.93, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(CF)sc2c1
InChIKey: KLMUKGOQPKWEOQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.64, ALogP 6.71, HBA 7, HBD 1, PSA 82.91, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)F)sc2c1
InChIKey: SSCBWUSFTGYEDY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 566.63, ALogP 7.18, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)(F)F)sc2c1
InChIKey: DRQQNHJHIDNZOM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 584.62, ALogP 7.26, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIKey: YPPSMYLMSKHYAY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 524.62, ALogP 6.49, HBA 6, HBD 1, PSA 82.91, QED 0.21
Compound (SMILES): Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIKey: OFKRFKMCADRHKY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophosphorylation tranfected in human HT1080 cells after 1 hr by sandwich ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.47, ALogP 4.93, HBA 6, HBD 1, PSA 77.04, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: FPVPSYCVUOIXCH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
InChIKey: LCWISMLAGSYMOD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: DFJNJNRBWMZOFO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 248.67, ALogP 2.8, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1
InChIKey: HSGCDKCENGBLPX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.64, ALogP 3.39, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
InChIKey: UPKQDTLLVVTZQT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human PBMC
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)CC2
InChIKey: OCKDTDFLJPUWIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.95, ALogP 3.35, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DSJLYDGCBXUTCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HTLPVYXAOHAAIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CFKIDVSIVXEAHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.94, ALogP 4.16, HBA 6, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: YPPFBBFBBIOYGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: UHDLRSYRMVRGIY-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(Nc1cc(F)ccc1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: MDHQZDJGSZVTDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: IVYAIBQEVNDQHZ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ADQKWHMLZWYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: AVJHOQVVSKUYKV-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XJSKZRBOYRXUSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): COc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: PKOQQRKDYMICGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.51, ALogP 3.65, HBA 7, HBD 1, PSA 84.25, QED 0.59
Compound (SMILES): CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHLDYNXCKWYMLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.39, ALogP 4.81, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ODGKMAMTCROCJI-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NELIWFYNFRAAFX-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: COYPNKZCINCUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: IKOMEEOWOYEDAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.53, ALogP 3.8, HBA 7, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ZSSRTWRLQWTKMG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.5, ALogP 3.15, HBA 7, HBD 2, PSA 95.25, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VWTYNLODLZUBHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.53, ALogP 4.56, HBA 6, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NEJMTWJKPMUVTN-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.49, ALogP 3.93, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LSWRDSWKOXNBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.52, ALogP 4.32, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QAIOJDJCHIQGCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.54, ALogP 4.71, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HANNCOPSXXARJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.51, ALogP 3.55, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHMBIMDLAGQBLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.54
Compound (SMILES): CNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JPRUSXLWICAZQV-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.45, ALogP 3.44, HBA 6, HBD 2, PSA 83.81, QED 0.63