lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: PJGYPEYROGHDLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.94, ALogP 7.22, HBA 3, HBD 0, PSA 39.19, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)OC(Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccccn1
InChIKey: ZIXCJDSWBVXKBQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.51, ALogP 6.78, HBA 4, HBD 0, PSA 48.42, QED 0.25
Compound (SMILES): O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1)c1ccccc1
InChIKey: LOCLSNGPZFPWJE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 > 96000 nM (pChEMBL 4.01800012588501)
Descriptors: MW 446.47, ALogP 6.02, HBA 2, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): CC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: VEKPYEXAFDUONM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.51, ALogP 6.14, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1)c1cccc(C(F)(F)F)c1
InChIKey: CSBAOGWMRBPFRE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.47, ALogP 7.04, HBA 2, HBD 1, PSA 41.99, QED 0.28
Compound (SMILES): O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1)c1ccc(F)cc1
InChIKey: NTXMAXFEPOYPGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.46, ALogP 6.16, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: GYXYKHONOUOESY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 441.5, ALogP 5.68, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: UQTUXPTVOSKJFL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.46, ALogP 7.17, HBA 2, HBD 1, PSA 41.99, QED 0.27
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccccn1
InChIKey: ZYISXPJSUUTWCZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.51, ALogP 5.83, HBA 2, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(F)cn1
InChIKey: GYYYHQSZFDEFKT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.5, ALogP 5.97, HBA 2, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: SFTLTTPNWPJOLE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.95, ALogP 6.48, HBA 2, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): N#Cc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1
InChIKey: JEEQNGNVAUWDGG-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.51, ALogP 5.84, HBA 3, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIKey: PNVJOEDGJGXSCN-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 489.49, ALogP 6.11, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)NC(Cc1ccccc1)(c1ccc(Cl)nc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ISBILROUUADQJQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.29
Compound (SMILES): COc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cn1
InChIKey: NTJMXQNRGOZJFN-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.52, ALogP 5.98, HBA 3, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CHLOYGDBHBRFNK-MHZLTWQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 632.91, ALogP 8.19, HBA 3, HBD 1, PSA 51.22, QED 0.19
Compound (SMILES): CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1
InChIKey: BEQRKSLOFGBOPF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using L-DHO as substrate measured every 10 mins for 90 mins in presence of decylubiquinone by DCIP based colorimetric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.42, ALogP 3.16, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1
InChIKey: KIPQCPBSRJDYBC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 453.55, ALogP 4.5, HBA 9, HBD 1, PSA 102.39, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: UVGJULOMMARHDM-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.53, ALogP 4.86, HBA 9, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: BMJUPXJILVBPRX-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.53, ALogP 4.74, HBA 10, HBD 1, PSA 98.48, QED 0.35
Compound (SMILES): COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1
InChIKey: LPKXFZLUBQDKTE-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 493.61, ALogP 4.92, HBA 9, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: OCUOORAZIWVSNO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.56, ALogP 3.85, HBA 10, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: YVLHTZGRKRTNIA-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 433.57, ALogP 3.91, HBA 10, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: OVHUNRHPLJSAPI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.53, ALogP 3.98, HBA 9, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc4ccccc24)c2sccc23)cc1
InChIKey: HGIIMCOQGXHREW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 513.65, ALogP 6.06, HBA 8, HBD 1, PSA 89.25, QED 0.29
Compound (SMILES): CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: GPUPXRRVLPBXMU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B-mediated urea transport in wild type CD1 mouse erythrocytes incubated for 10 mins prior to urea addition by Stopped-flow light scattering assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.57, ALogP 4.96, HBA 9, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCCC2)c2sccc23)cc1C
InChIKey: OGDYAHPBIPJVLH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in wild type CD1 mouse erythrocyte assessed as hemolysis after 10 mins
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.56, ALogP 3.78, HBA 8, HBD 0, PSA 80.46, QED 0.49
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cncc(F)c3)ccc1C2=O
InChIKey: SGXSQJCDFWYGRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.4, ALogP 4.06, HBA 5, HBD 1, PSA 81.76, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3ccncc3F)ccc1C2=O
InChIKey: JEKOIWILWQACKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 382.4, ALogP 4.06, HBA 5, HBD 1, PSA 81.76, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O
InChIKey: BLTKTCQOSSTUDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.85, ALogP 4.58, HBA 5, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(=O)c3cccnc3)ccc1C2=O
InChIKey: WMZRGJNFVYCBOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.39, ALogP 3.56, HBA 6, HBD 1, PSA 98.83, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(C(F)(F)c3cccnc3)ccc1C2=O
InChIKey: POPYYVZUAWNIHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 400.39, ALogP 4.47, HBA 5, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): CC(C)n1cc(-c2ncc(N)nc2-c2ccc(F)cc2)ccc1=O
InChIKey: MNUJNGGYFNZUNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.36, ALogP 3.27, HBA 5, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): CC1CC[C@@H](C)N1Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: GQNKLNZBZDEAMD-GICMACPYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.48, ALogP 4.31, HBA 5, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3C4CCC3CC4)ccc1C2=O
InChIKey: CTSJRKVVECGHGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.47, ALogP 4.06, HBA 5, HBD 1, PSA 72.11, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cccnc3)ccc1C2=O
InChIKey: MOPAHRHEKKVOML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.41, ALogP 3.92, HBA 5, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): N#Cc1cncc(Cc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)c1
InChIKey: RKKAXBCWGKKVRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 105.55, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2cncnc2N)cc1
InChIKey: XKZHXHNDCNXYCJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.31, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2cnc3ccnn3c2N)cc1
InChIKey: IOKPCGMQPUHRCK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 266.35, ALogP 3.28, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): Nc1c(-c2ccccc2)cnc2ccnn12
InChIKey: SYLVROKSBNATLN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Nc1c(-c2ccc(Br)cc2)cnc2ccnn12
InChIKey: RZYIOVFKSHSGBW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): Nc1c(-c2cccc(Br)c2)cnc2ccnn12
InChIKey: RSDMSLSZVYAKNZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): Nc1c(-c2ccccc2Br)cnc2ccnn12
InChIKey: MBAFPWMFMBLNAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): CC(C)c1ccc(-c2cnc3ccnn3c2N)cc1
InChIKey: HKYHXFUSQIMNNC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.32, ALogP 3.1, HBA 4, HBD 1, PSA 56.21, QED 0.76
Compound (SMILES): Nc1c(-c2ccc(C3CCCCC3)cc2)cnc2ccnn12
InChIKey: DGDJCGDAPWYCCU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.39, ALogP 4.03, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): Nc1c(-c2ccc(C(=O)O)cc2)cnc2ccnn12
InChIKey: PMWKAIBZSNINAT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.68, HBA 5, HBD 2, PSA 93.51, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3ccnn3c2N)cc1
InChIKey: VJNJFDPNYJQQHP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of N-terminal His6-tagged human recombinant DGAT1 expressed in insect cell membrane using [1-14C]decanoyl-CoA substrate by phospholipid flash plate assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 1.38, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): Nc1c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)cnc2ccnn12
InChIKey: BWUXSHHOKODNAK-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human HeLa cells assessed as reduction in triglyceride synthesis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.42, ALogP 3.73, HBA 5, HBD 2, PSA 93.51, QED 0.75
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21
InChIKey: OGZIQVTYHMBLMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic M4 receptor by cell based functional assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): O=C(NCCNC(=O)c1ccc([N+](=O)[O-])o1)c1ccc2ccccc2n1
InChIKey: IIVSZBWSUWHDTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.9, HBA 6, HBD 2, PSA 127.37, QED 0.4
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(Cl)cc1
InChIKey: XMWNDTVHTNHYFX-WQRHYEAKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.77, ALogP 4.84, HBA 3, HBD 0, PSA 38.66, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YXMDUWDFWMSLPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.32, ALogP 1.31, HBA 6, HBD 2, PSA 127.64, QED 0.64
Compound (SMILES): C/C(NCc1ccc(Cl)c(Cl)c1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIKey: UMPWVLJNDUYMTN-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.32, ALogP 5.93, HBA 5, HBD 1, PSA 57.59, QED 0.47
Compound (SMILES): COc1cc(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c1O
InChIKey: BKZCGLHVDIAKRY-VIZOYTHASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.82, ALogP 4.43, HBA 5, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): c1ccc(SCc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: PPBPXERDKQIKHT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 3.92, HBA 8, HBD 0, PSA 61.54, QED 0.5
Compound (SMILES): O=C(NC1c2ccccc2Oc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NVVKTEAZJDRLIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.79, ALogP 4.87, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(c2cccc(Br)c2)=NO1
InChIKey: JICBZRZZXDVNNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.33, ALogP 4.58, HBA 5, HBD 1, PSA 68.51, QED 0.59
Compound (SMILES): N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: KATNKWWNYYKIKF-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.78, ALogP 4.81, HBA 6, HBD 1, PSA 100.05, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: MNTADZSGXZWTGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.88, ALogP 3.33, HBA 6, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): Clc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1Cl
InChIKey: AZZJWJUXNGACPE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.26, ALogP 4.75, HBA 5, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): O=c1/c(=C/c2cc(I)c(O)c([N+](=O)[O-])c2)sc2nc3ccccc3n12
InChIKey: OCRBPDYRGGEWNA-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.23, ALogP 2.68, HBA 7, HBD 1, PSA 97.74, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: FKARVUSZHJPDIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.56, ALogP 3.87, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FQXFZSUBRFVZRU-IZZNHLLZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.398 nM (pChEMBL 9.399999618530273)
Descriptors: MW 576.72, ALogP 2.6, HBA 7, HBD 3, PSA 137.51, QED 0.26
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FHTHWXMMJLHMHB-ISJGIBHGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 65.89 nM (pChEMBL 7.179999828338623)
Descriptors: MW 548.66, ALogP 2.89, HBA 8, HBD 2, PSA 131.47, QED 0.27
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: MZHWYMOGRPSKKJ-UCGXPXSYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.624 nM (pChEMBL 9.210000038146973)
Descriptors: MW 561.7, ALogP 2.85, HBA 7, HBD 3, PSA 134.27, QED 0.28
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YYMIRMSLYWWSQN-DCEDVJGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.75, ALogP 4.13, HBA 9, HBD 2, PSA 135.13, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WFSUDKZKRHRXEW-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 19.67 nM (pChEMBL 7.710000038146973)
Descriptors: MW 630.71, ALogP 3.85, HBA 8, HBD 3, PSA 137.93, QED 0.22
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: VPBQJYJOINDMSD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 645.63, ALogP 4.1, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: KRCYPSCTDIXRIA-VYCLJVNGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 3.375 nM (pChEMBL 8.470000267028809)
Descriptors: MW 589.78, ALogP 4.93, HBA 8, HBD 2, PSA 125.9, QED 0.23
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FJOSWTVPROJOMQ-IZZNHLLZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 634.82, ALogP 4.7, HBA 9, HBD 3, PSA 147.16, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JXAMKISCKHUBPM-DCEDVJGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 3.345 nM (pChEMBL 8.479999542236328)
Descriptors: MW 591.75, ALogP 3.98, HBA 9, HBD 2, PSA 135.13, QED 0.2
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: MBBFOXJTFYTKRV-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.217 nM (pChEMBL 9.65999984741211)
Descriptors: MW 603.77, ALogP 3.2, HBA 8, HBD 3, PSA 141.17, QED 0.23
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: UZNNHRLOFBKJOE-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 604.75, ALogP 3.63, HBA 9, HBD 2, PSA 138.37, QED 0.25
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: IEGPAJWGLZIYIW-RBZQAINGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 42.11 nM (pChEMBL 7.380000114440918)
Descriptors: MW 575.71, ALogP 3.49, HBA 9, HBD 2, PSA 135.13, QED 0.23
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YGHNFSQMOVWZJH-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 1.009 nM (pChEMBL 9)
Descriptors: MW 588.75, ALogP 3.45, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GXDZKYQEPCEEKN-QPNVDGBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 24.19 nM (pChEMBL 7.619999885559082)
Descriptors: MW 591.75, ALogP 3.98, HBA 9, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WZXIFTUDKGKJTE-OFAXGOBFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 630.71, ALogP 3.71, HBA 8, HBD 3, PSA 137.93, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: QJXCWZIIFUUKDF-OFAXGOBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.265 nM (pChEMBL 9.579999923706055)
Descriptors: MW 645.63, ALogP 3.95, HBA 8, HBD 3, PSA 137.93, QED 0.17
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CQMHGYDMPWZZIT-BUIBWNALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 3.238 nM (pChEMBL 8.489999771118164)
Descriptors: MW 589.78, ALogP 4.79, HBA 8, HBD 2, PSA 125.9, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ATGDFHAACSGXGG-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 2.547 nM (pChEMBL 8.59000015258789)
Descriptors: MW 634.82, ALogP 4.56, HBA 9, HBD 3, PSA 147.16, QED 0.22
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: VUMRRFVETKMDHN-QPNVDGBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 1.392 nM (pChEMBL 8.859999656677246)
Descriptors: MW 591.75, ALogP 3.84, HBA 9, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: HVLPUMTUWCOXAB-KSNOWIBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.328 nM (pChEMBL 9.479999542236328)
Descriptors: MW 603.77, ALogP 3.06, HBA 8, HBD 3, PSA 141.17, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JKHQJAXRLPWNHI-PVERMEFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 305.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 575.71, ALogP 3.35, HBA 9, HBD 2, PSA 135.13, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CNYNOTFCYHOHBF-DFFQVNEFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 588.75, ALogP 3.31, HBA 8, HBD 3, PSA 137.93, QED 0.28
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HYUDASFVSGXKBP-QGUKFAFCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 17.24 nM (pChEMBL 7.760000228881836)
Descriptors: MW 564.7, ALogP 3.53, HBA 8, HBD 2, PSA 131.47, QED 0.23
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZSKOFENGXLFSDF-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 31.44 nM (pChEMBL 7.5)
Descriptors: MW 603.66, ALogP 3.25, HBA 7, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RTTWWOXLJHMQHC-KEKPKEOLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 562.73, ALogP 4.33, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OWGUNFYZBVTHCK-RRPNLBNLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 2.955 nM (pChEMBL 8.529999732971191)
Descriptors: MW 607.77, ALogP 4.1, HBA 8, HBD 3, PSA 143.5, QED 0.24
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DIIUHRVFSKADHS-QGUKFAFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 1.795 nM (pChEMBL 8.75)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: VTCMXYXSCZKKKB-WDJPJFJCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.243 nM (pChEMBL 9.609999656677246)
Descriptors: MW 547.74, ALogP 4.83, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBPGDBYKSFVWDM-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 4.503 nM (pChEMBL 8.350000381469727)
Descriptors: MW 564.7, ALogP 3.38, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KXVHHBRALMFARC-WDJPJFJCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 11.95 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.66, ALogP 3.11, HBA 7, HBD 3, PSA 134.27, QED 0.27
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JJONTVSMJKRGJO-WDJPJFJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 618.58, ALogP 3.35, HBA 7, HBD 3, PSA 134.27, QED 0.19
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CCC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: DTSDHELUZSQJSP-QEKRHFMCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 0.426 nM (pChEMBL 9.369999885559082)
Descriptors: MW 562.73, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IZSPFYDADNGRJZ-WDDWZANVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.77, ALogP 3.96, HBA 8, HBD 3, PSA 143.5, QED 0.26
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CVWATNIEMLNMNA-LHYMKVENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.297 nM (pChEMBL 9.529999732971191)
Descriptors: MW 564.7, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.32
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KVKPWRDMMABYRK-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 1.056 nM (pChEMBL 8.979999542236328)
Descriptors: MW 576.72, ALogP 2.46, HBA 7, HBD 3, PSA 137.51, QED 0.3
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QSWACDYXJYMKJF-OUIFVKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.333 nM (pChEMBL 9.479999542236328)
Descriptors: MW 577.7, ALogP 2.88, HBA 8, HBD 2, PSA 134.71, QED 0.33
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: VTMANGSSSJUYIW-JNSABCDYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET assay
Measurement: Ki = 35.11 nM (pChEMBL 7.460000038146973)
Descriptors: MW 548.66, ALogP 2.75, HBA 8, HBD 2, PSA 131.47, QED 0.37
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RBHWMZGUSZDYML-LHVUSNKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I50V, A71V mutant by FRET assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 561.7, ALogP 2.71, HBA 7, HBD 3, PSA 134.27, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFZCLMZUABKABL-GVCDGELBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 969.16, ALogP -3.45, HBA 12, HBD 12, PSA 403.31, QED 0.02
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIKey: YHJDDQZWQGAPGR-CGOBSMCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.15, ALogP 3.54, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C12CC3CC(CC(C3)C1)C2
InChIKey: JQWIROUDWSKVDL-VIZOYTHASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 220.32, ALogP 1.67, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
InChIKey: DSGOLESVOJUGOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of JMJD2E (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.37, ALogP 2.81, HBA 4, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): N[C@@H](CCCN(CCI)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: GLCOSOCNOCATCH-GMDRLUGNSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 expressed in Escherichia coli BL21 (DE3) using [3H]-SAM as substrate preincubated for 10 mins before substrate addition measured after 30 mins by scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.47, ALogP 0.99, HBA 11, HBD 5, PSA 171.88, QED 0.14
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXRGFPHDRFQODR-ICLZECGLSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Competitive binding affinity to full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) after 90 mins by radioactive filter-binding assay in presence of P53 peptide
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.55, ALogP 4.55, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-XAGPSQNTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using histone H3 peptide as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): N[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-SWLSCSKDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93