lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccccn1
InChIKey: DJNKMGAGSHHRKZ-LTXFQSEHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.96, ALogP 4.16, HBA 8, HBD 3, PSA 107.43, QED 0.25
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1cccnc1
InChIKey: AWHHCFVTKDJWJG-APXRIWSKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.96, ALogP 4.16, HBA 8, HBD 3, PSA 107.43, QED 0.25
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Inhibition of P2X1R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.85, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1cc(Br)c(NC(=O)C2=CNC(=O)C[C@H]2c2cccc(F)c2)cc1OC
InChIKey: IIOWXVRMSLPBEY-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.28, ALogP 3.73, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Cc1cc(F)c(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GKXJURJNRHYYSL-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.47, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): CN1C=C(C(=O)Nc2cc(-c3ccn[nH]c3=O)ccc2F)[C@H](c2ccc(F)cc2)CC1=O
InChIKey: WAXDJNORLXDSSS-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.42, ALogP 3.18, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O
InChIKey: AXCQGTYDWZDCCM-RTWAWAEBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.55, ALogP 1.32, HBA 9, HBD 2, PSA 135.76, QED 0.44
Compound (SMILES): Cc1ccc(-n2ccccc2=O)cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIKey: GGVPRFJRROOJEI-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.46, ALogP 3.5, HBA 4, HBD 2, PSA 83.44, QED 0.66
Compound (SMILES): Cc1cc2cnn(CCO)c2cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GARXFKOAJYYJSB-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.43, ALogP 2.6, HBA 5, HBD 3, PSA 96.25, QED 0.6
Compound (SMILES): COc1cccc(N2N=C(C)CC2=O)c1
InChIKey: UGUFALKCBVCZNF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.23, ALogP 1.81, HBA 3, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): CC1=NN(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)C1
InChIKey: DJSJEIIEWJMVIF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 5.27, HBA 3, HBD 0, PSA 35.91, QED 0.65
Compound (SMILES): CC1=NN(c2ccc(-n3cccc3)cc2)C(=O)C1
InChIKey: CIZIBMODIMUBKX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.28, ALogP 2.59, HBA 3, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CC1=NN(c2cccc(COCc3ccccc3)c2)C(=O)C1
InChIKey: YJHCNFBWJBGTKM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 294.35, ALogP 3.52, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CC1=NN(c2ccc(-c3ccccc3)cc2)C(=O)C1
InChIKey: ZPQSYRQQCSMFMR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 250.3, ALogP 3.47, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(N3N=C(C)CC3=O)cc2)cc1
InChIKey: YXSNWRHQYKPTKG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 280.33, ALogP 3.47, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CC1=NN(c2ccc(-c3cccnc3)cc2)C(=O)C1
InChIKey: DNVJVIFUGRKJJF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 251.29, ALogP 2.86, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CC1=NN(c2ccc(-n3c(-c4ccccc4)cc4ccccc43)cc2)C(=O)C1
InChIKey: KSKLHRXTBLTDMN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.44, ALogP 5.41, HBA 3, HBD 0, PSA 37.6, QED 0.48
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: TYXNQWJIQRANBK-MNAQKMTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Pharmacological Assay: The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10% (v/v) fetal bovine serum, penicillin/streptomycin) to about 80% confluency and the compounds were added at a 3× concentration in ⅓ volume of culture medium (final DMSO concentration was kept at 1% v/v). After 18-20 hrs incubation at 37° C. and 5% CO2 in a humidified incubator, the culture supernatants were harvested for the determination of Aβ40 concentrations using Perkin-Elmer Human Amyloid beta 1-40 (high specificity) Kit (Cat# AL275C).In a Perkin-Elmer White Optiplate-384 (Cat#6007290), 2 ul culture supernatants were combined with 2μl of a 10× AlphaLISA Anti-hAβAcceptor beads+Biotinylated Antibody Anti-Aβ1-40 Mix (50 μg/mL/5 nM). After 1 hour room temperature incubation, 16 μl of a 1.25× preparation of Streptavidin (SA) Donor beads (25 μg/mL) were added and incubated for 30 minutes in the Dark. Light Emission at 615 nm was then recorded using EnVision-Alpha Reader.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 455.52, ALogP 2.37, HBA 7, HBD 2, PSA 136.83, QED 0.73
Compound (SMILES): C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: BUTWZYWHNIZHRN-VTLMBFNKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Pharmacological Assay: The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10% (v/v) fetal bovine serum, penicillin/streptomycin) to about 80% confluency and the compounds were added at a 3× concentration in ⅓ volume of culture medium (final DMSO concentration was kept at 1% v/v). After 18-20 hrs incubation at 37° C. and 5% CO2 in a humidified incubator, the culture supernatants were harvested for the determination of Aβ40 concentrations using Perkin-Elmer Human Amyloid beta 1-40 (high specificity) Kit (Cat# AL275C).In a Perkin-Elmer White Optiplate-384 (Cat#6007290), 2 ul culture supernatants were combined with 2μl of a 10× AlphaLISA Anti-hAβAcceptor beads+Biotinylated Antibody Anti-Aβ1-40 Mix (50 μg/mL/5 nM). After 1 hour room temperature incubation, 16 μl of a 1.25× preparation of Streptavidin (SA) Donor beads (25 μg/mL) were added and incubated for 30 minutes in the Dark. Light Emission at 615 nm was then recorded using EnVision-Alpha Reader.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.96, ALogP 3.61, HBA 8, HBD 1, PSA 122.86, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIKey: HMXDSFCDXRAART-RIPCNWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Pharmacological Assay: The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10% (v/v) fetal bovine serum, penicillin/streptomycin) to about 80% confluency and the compounds were added at a 3× concentration in ⅓ volume of culture medium (final DMSO concentration was kept at 1% v/v). After 18-20 hrs incubation at 37° C. and 5% CO2 in a humidified incubator, the culture supernatants were harvested for the determination of Aβ40 concentrations using Perkin-Elmer Human Amyloid beta 1-40 (high specificity) Kit (Cat# AL275C).In a Perkin-Elmer White Optiplate-384 (Cat#6007290), 2 ul culture supernatants were combined with 2μl of a 10× AlphaLISA Anti-hAβAcceptor beads+Biotinylated Antibody Anti-Aβ1-40 Mix (50 μg/mL/5 nM). After 1 hour room temperature incubation, 16 μl of a 1.25× preparation of Streptavidin (SA) Donor beads (25 μg/mL) were added and incubated for 30 minutes in the Dark. Light Emission at 615 nm was then recorded using EnVision-Alpha Reader.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479.55, ALogP 2.36, HBA 9, HBD 1, PSA 138.44, QED 0.61
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O.Cl
InChIKey: ASIPNIMQUJTSKD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.37, ALogP 2.01, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl
InChIKey: DGVYQMIBXOXZQA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.81, ALogP 2.66, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIKey: BEXBLQHZZOBULC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.81, ALogP 2.66, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CN(C)CCCCCCn1c(=S)[nH]c2ccc(F)cc2c1=O.Cl
InChIKey: VELPNLARRFAXMT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 323.44, ALogP 3.32, HBA 4, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
InChIKey: GGDRFCTXFGQFBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.31, HBA 4, HBD 2, PSA 66.89, QED 0.79
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RZWQPDFNGPPMKL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.33, ALogP 2.49, HBA 6, HBD 2, PSA 110.03, QED 0.42
Compound (SMILES): O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccccc1
InChIKey: LTHUNZQDPXDSJR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 2.58, HBA 4, HBD 2, PSA 66.89, QED 0.71
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC
InChIKey: VXTXTZQJDBGGJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.39, ALogP 3.48, HBA 6, HBD 2, PSA 85.35, QED 0.63
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: PWMKLPHWIKBOOX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.75, ALogP 4.14, HBA 5, HBD 2, PSA 62.71, QED 0.51
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1Nc1ccc(F)cc1
InChIKey: VNEOPAPTHLISDB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.31, ALogP 3.21, HBA 4, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1NC(=S)Nc1cccc(F)c1
InChIKey: JONTYXHFWRFCMP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.4, ALogP 3.28, HBA 4, HBD 3, PSA 61.85, QED 0.61
Compound (SMILES): COc1cc2[nH]c(=S)n(N(C)C)c(=O)c2cc1OC
InChIKey: LTZUQAUSHNZQNH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.34, ALogP 1.27, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): CC(C)n1c(=S)[nH]c2cc3c(cc2c1=O)OCCO3
InChIKey: IUERAHRGXUNHNN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.33, ALogP 2.41, HBA 5, HBD 1, PSA 56.25, QED 0.81
Compound (SMILES): COc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC
InChIKey: WHMJTTJVOATKMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 0.79, HBA 6, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): Nn1c(=S)[nH]c2cc(F)c(F)cc2c1=O
InChIKey: HUBRCHRBVFYUBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as superoxide generation measured for 20 mins by luminescence analysis using 50 uM xanthine as a substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.21, ALogP 1.05, HBA 4, HBD 2, PSA 63.81, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AKCQWCNDUPKMFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.44, ALogP 5.77, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2ccccc12
InChIKey: ZWZPKDJQEVTKTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XFVKGKJMJRFZIM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: GFSONAFGIYEFON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: VQFZRPKSVVNWLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: VGTNMRTXSYPQNW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: DAKJLCAYRKDWAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: UQSBIRBMEGNXCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: KVQYWCCZVJOKPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(Cl)c2)cc2ccccc12
InChIKey: SIIGKILIYGRIJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 429.9, ALogP 6.73, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)ON(C(=O)CCCCCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WSBNJHLXNBKHKI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by fluorimetric assay
Measurement: IC50 = 29850 nM (pChEMBL 4.53000020980835)
Descriptors: MW 604.69, ALogP 6.59, HBA 12, HBD 0, PSA 164.28, QED 0.13
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(C)c(C)c3)cc2)c1
InChIKey: WTAFEBBUEIIPEM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using E1/NADH as substrate/cofactor after 10 mins by HPLC analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 345.44, ALogP 5.26, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)N(C)c3cccc(C)c3)cc2)c1
InChIKey: AEHJWBUGBVMBFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using E2/NAD+ as substrate/cofactor after 20 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.42, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)N(C)c3cccc(C)c3)cc2)cc1
InChIKey: CIGZDZALGBFPSB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using E2/NAD+ as substrate/cofactor after 20 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(C(=O)N(C)c3cccc(OC)c3)cc2)cc1
InChIKey: IKVRPSMKEQAMRM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using E2/NAD+ as substrate/cofactor after 20 mins by HPLC analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.41, ALogP 4.77, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(N(C)C(=O)C2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: MFKMQGLTFAHDPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using E2/NAD+ as substrate/cofactor after 20 mins by HPLC analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.88, ALogP 5.29, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(C)=O)N2c2ccc(O)cc2)cc1
InChIKey: GERWXYRPLQVLCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.45, ALogP 5.58, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(F)cc2)cc1
InChIKey: ZXVPKAIMWPFWKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.45, ALogP 5.78, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(C)cc2)cc1
InChIKey: VOSUBMIGNBFMCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.49, ALogP 5.95, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(C#N)cc2)cc1
InChIKey: WHUORRGTDMBLHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.47, ALogP 5.51, HBA 6, HBD 0, PSA 96.47, QED 0.37
Compound (SMILES): COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3C(CC(C)=O)N2c2ccc(O)cc2)cc1
InChIKey: BGJWDDKSXXAAGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.46, ALogP 5.35, HBA 6, HBD 1, PSA 92.91, QED 0.42
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(C)cc2)cc1
InChIKey: CRFKKMHROIVNOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.48, ALogP 5.15, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(Cl)cc2)cc1
InChIKey: GEHZMVZCGGPLQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 437.9, ALogP 5.5, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(C#N)cc2)cc1
InChIKey: MAWTVMZPBJSUSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.46, ALogP 4.72, HBA 5, HBD 1, PSA 73.56, QED 0.62
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc(O)cc2)cc1
InChIKey: OWQHPMJECIZGDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.45, ALogP 4.55, HBA 5, HBD 2, PSA 70, QED 0.61
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)CO)N2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XOMAYDPUCBKVEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 448.45, ALogP 4.75, HBA 6, HBD 1, PSA 92.91, QED 0.41
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C)cc2)cc1
InChIKey: ONYNORWTJFXYGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.51, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(Cl)cc2)cc1
InChIKey: KQZOLAYKJPSVKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 451.93, ALogP 5.89, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(F)cc2)cc1
InChIKey: SJVKQRYWGDRZFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.47, ALogP 5.37, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(C#N)cc2)cc1
InChIKey: SDOPICGOSDDNSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.49, ALogP 5.11, HBA 5, HBD 1, PSA 73.56, QED 0.57
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc(O)cc2)cc1
InChIKey: RMLMMYPGINWMAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.48, ALogP 4.94, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(CC(=O)C(C)O)N2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RKSCFLCDNKHGGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.48, ALogP 5.14, HBA 6, HBD 1, PSA 92.91, QED 0.39
Compound (SMILES): COc1ccc(C2=Cc3ccc(F)cc3C(C[N+](=O)[O-])N2c2ccc(Cl)cc2)cc1
InChIKey: NPTQCMHDTYMTTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.86, ALogP 5.82, HBA 4, HBD 0, PSA 55.61, QED 0.38
Compound (SMILES): O=[N+]([O-])CC1c2cc([N+](=O)[O-])ccc2C=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: SCNQVXJXSJEQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant strand transfer activity preincubated for 30 mins followed by addition of FITC-labelled dsDNA for 1 hr by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.84, ALogP 5.58, HBA 5, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1
InChIKey: QIMAXWFBDUTNFD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1
InChIKey: MBHTVHKRJSAXBN-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.57, ALogP 5, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: JOVKNGHOJJZEJZ-IZAXUBKRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.52, ALogP 4.4, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: SBONFSMOJRSALT-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.5, ALogP 4.68, HBA 6, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1
InChIKey: SBONFSMOJRSALT-RHDGDCLCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.5, ALogP 4.68, HBA 6, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): O=C(Nc1nnc(COC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: ZJQFOGMPALXKJA-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.64, QED 0.62
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
InChIKey: PBZRMGPGGMJHMI-WOVMCDHWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.51, ALogP 3.8, HBA 7, HBD 2, PSA 114.3, QED 0.58
Compound (SMILES): O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
InChIKey: FYURORIRXUZVNB-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.95, ALogP 4.45, HBA 7, HBD 2, PSA 114.3, QED 0.52
Compound (SMILES): O=C(Nc1nnc(NC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: DAZHDAKADXDBEG-KDYLLFBJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.53, ALogP 4.17, HBA 7, HBD 3, PSA 113.44, QED 0.6
Compound (SMILES): O=C(Nc1nnc(Nc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: JINSGXWXKYXICS-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.51, ALogP 4.56, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): O=C(Nc1nc(Cc2cc(F)cc(F)c2)no1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
InChIKey: GJYQGOAKAVMKFR-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.43, ALogP 4.21, HBA 6, HBD 2, PSA 114.55, QED 0.55
Compound (SMILES): COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@@H]1c3c(cc(O)c(C)c3OC)O[C@](c3ccccc3)(O2)[C@H]1O
InChIKey: VVMNOJJSVJYOFS-PAPLSHODSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P00691
Assay: Inhibition of Bacillus subtilis alpha-amylase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 538.6, ALogP 5.91, HBA 7, HBD 2, PSA 86.61, QED 0.33
Compound (SMILES): O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
InChIKey: QIUDGPMBSANNDL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.33, ALogP 3.09, HBA 5, HBD 0, PSA 90.39, QED 0.35
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIKey: ALJVENCEWOCEPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by fluorescence assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 418.4, ALogP 2.63, HBA 7, HBD 0, PSA 88.81, QED 0.55
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1
InChIKey: AOMUWGOWJLARPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by fluorescence assay
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 432.42, ALogP 2.94, HBA 7, HBD 0, PSA 88.81, QED 0.53
Compound (SMILES): O=C([C@@H]1COC(c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)=N1)N1CCCC1
InChIKey: WVVNCJKZXNGUEA-JTQLQIEISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 414.37, ALogP 2.99, HBA 7, HBD 0, PSA 97.93, QED 0.57
Compound (SMILES): Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-]
InChIKey: UIZMQOXMTKEZDN-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by fluorescence assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.39, ALogP 3.3, HBA 7, HBD 0, PSA 97.93, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: HFPBNLDGUPJQFH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.53, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DQNQPTZBYUYYHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.56, ALogP 3.84, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: UBOIPDLRIIBNGN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 49.61 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.52, ALogP 3.24, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: PZZHXSPTMWFQIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: XCHXGNJKMSFNTQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 28.91 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: WNINGWWRGRLJGK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: ISPCNZUBOFRBCL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 406.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: QSDSOTZIODPCOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 433.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.59, ALogP 4.25, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: OCMQJVXGJONRAZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: SDAGKTXJTKVERH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIKey: SXPAAVSWDFOSCI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 787.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.51, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.52