lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIKey: KEJOIZDZCYGNJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.66, ALogP 2.61, HBA 6, HBD 2, PSA 148.42, QED 0.36
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: XXOIQPIKLKAJIY-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: JPJWIIJXXAGUKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.74, ALogP 4.41, HBA 5, HBD 2, PSA 124.63, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: MUGXXJNRWJZZRJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.35, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: QDWLUINGAXKZIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.05, ALogP 4.2, HBA 4, HBD 2, PSA 90.49, QED 0.39
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: ZHNIAMXHSGWPMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.62, ALogP 3.42, HBA 5, HBD 2, PSA 114.28, QED 0.4
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WNZTYSHUDOLBNT-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.34, ALogP 1.87, HBA 8, HBD 6, PSA 165.04, QED 0.3
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: ZMYNVVVUBTZLSS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.04, ALogP 3.84, HBA 4, HBD 2, PSA 107.56, QED 0.4
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIKey: DAAXIEQAOIASSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.6, ALogP 3.06, HBA 5, HBD 2, PSA 131.35, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: SUGRUJKCGVGGMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.54, ALogP 4.05, HBA 5, HBD 2, PSA 124.63, QED 0.33
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIKey: GALHROIVMJNBLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 569.54, ALogP 4.05, HBA 5, HBD 2, PSA 124.63, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JELJSKXPTVWXST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.54, ALogP 4.05, HBA 5, HBD 2, PSA 124.63, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: QFABAFSGFBWMTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 569.54, ALogP 4.05, HBA 5, HBD 2, PSA 124.63, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1
InChIKey: FNVTYDAYOUUROB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.57, ALogP 4.11, HBA 6, HBD 2, PSA 124.63, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1
InChIKey: DNUNOPNQOVKCRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.12, ALogP 3.4, HBA 6, HBD 2, PSA 133.86, QED 0.32
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCC(N(Cc2ccc3ccc(C(=N)N)cc3c2)S(C)(=O)=O)CC1
InChIKey: VSFWKSUGVKCROG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.7, ALogP 3.06, HBA 6, HBD 2, PSA 133.86, QED 0.33
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)c1
InChIKey: NUJNUGQNJZROPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.7, ALogP 2.76, HBA 7, HBD 2, PSA 143.09, QED 0.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)C(C)=O)CC2)c1
InChIKey: QWLVBZMTHXDFED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.64, ALogP 3.34, HBA 6, HBD 2, PSA 126.02, QED 0.34
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C)Cc3ccc4ccc(C(=N)N)cc4c3)CC2)c1
InChIKey: BAWYYLRXVQVVLL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 496.63, ALogP 3.43, HBA 6, HBD 2, PSA 108.95, QED 0.37
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)CC2)c1
InChIKey: XFGCXTXGHFXVPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.71, ALogP 2.21, HBA 8, HBD 3, PSA 180.39, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)CC(=O)O)CC2)c1
InChIKey: HSPYEJCVHDDLAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 568.65, ALogP 2.8, HBA 7, HBD 3, PSA 163.32, QED 0.19
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(=N)N)c3)S(=O)(=O)CC(=O)O)CC2)c1
InChIKey: CXLUJOPSFZJSPF-GQCTYLIASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.69, ALogP 1.57, HBA 8, HBD 3, PSA 180.39, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CC(=O)O)CC2)c1
InChIKey: HLQXAHPYUSCBIR-GQCTYLIASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 544.63, ALogP 2.16, HBA 7, HBD 3, PSA 163.32, QED 0.22
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): C=CC[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: LEUYPJDURDVUOX-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 233.31, ALogP 1.06, HBA 3, HBD 1, PSA 56.13, QED 0.74
Compound (SMILES): CCC[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: GIJSPHTXJSNEAZ-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 235.33, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): C=C(C)C[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: CREDJMSXTXXQRF-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 247.34, ALogP 1.45, HBA 3, HBD 1, PSA 56.13, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: KVCNZTMVALUXLT-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 249.36, ALogP 1.53, HBA 3, HBD 1, PSA 56.13, QED 0.82
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C2CCCCC2)CN1
InChIKey: SLXKNPPPPHIFPX-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 275.4, ALogP 2.06, HBA 3, HBD 1, PSA 56.13, QED 0.84
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(C2C3CC4CC(C3)CC2C4)CN1
InChIKey: OMGYRTHSMPOHJB-AXBHMACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 327.47, ALogP 2.55, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: VVBLGIYMOTVSBM-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.82, ALogP 2.16, HBA 8, HBD 7, PSA 178.17, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: IFSFMYKCQAKBNP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: MNNUKWAWKUXHAR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccccc2)CN1
InChIKey: LVFHUMVIFHRKIO-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 269.35, ALogP 1.65, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIKey: LVFHUMVIFHRKIO-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 269.35, ALogP 1.65, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: KYMYJDIPQZZZAK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): Cc1cccc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: OZZHACZVSWEBHT-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 297.4, ALogP 2.26, HBA 3, HBD 1, PSA 56.13, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccccc2O)CN1
InChIKey: VXZJOPLDKBXRHY-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 285.35, ALogP 1.35, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(O)c2)CN1
InChIKey: IWHPXYKAOOJQSO-YDHLFZDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 285.35, ALogP 1.35, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc(O)cc2)CN1
InChIKey: XVPUBQMCRWJTLA-YDHLFZDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 285.35, ALogP 1.35, HBA 4, HBD 2, PSA 76.36, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: SXJNRFKMKXGLJQ-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.4, ALogP 1.97, HBA 4, HBD 2, PSA 76.36, QED 0.88
Compound (SMILES): COc1cc(O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: WCSWENASDXUAOL-YDHLFZDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 329.4, ALogP 1.67, HBA 5, HBD 2, PSA 85.59, QED 0.88
Compound (SMILES): COc1cc(O)cc(OC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: KZDYMYWIYRJIKT-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.4, ALogP 1.37, HBA 6, HBD 2, PSA 94.82, QED 0.86
Compound (SMILES): CCc1cc(O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: WTKNIKWBYCOFSL-ZOBUZTSGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.43, ALogP 2.22, HBA 4, HBD 2, PSA 76.36, QED 0.89
Compound (SMILES): CCOc1cc(O)cc(OCC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: RBDSWRWPARGIEC-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.45, ALogP 2.15, HBA 6, HBD 2, PSA 94.82, QED 0.79
Compound (SMILES): Cc1ccc(O)c(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: RMRDUAVIGASCCM-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 313.4, ALogP 1.97, HBA 4, HBD 2, PSA 76.36, QED 0.88
Compound (SMILES): COc1c(O)ccc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: ATAAQSFLTNQITJ-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.4, ALogP 1.67, HBA 5, HBD 2, PSA 85.59, QED 0.88
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): Cc1cc(C)c([C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)c(C)c1O
InChIKey: ZSEOLJMSNYIJFY-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 327.43, ALogP 2.28, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: HHNHNFMVQIXWSQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: ZCXXOBHMRHIAIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: UUMKXTZIYJFUCF-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: VTGSSXJFMPXTCV-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: NFGCCSJOLREWKI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 629.26, ALogP 1.42, HBA 9, HBD 8, PSA 192.61, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: KWBPINCWAHJKIC-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 613.26, ALogP 2.45, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WJNGRFDBJHFDKP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.26, ALogP 2.74, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WKZORJBTTCKNTJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.26, ALogP 1.71, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: SKJCBBFQVYENKE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.25, ALogP 1.11, HBA 9, HBD 7, PSA 185.27, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: DMVWNLCEWNTMAB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.25, ALogP 2.39, HBA 8, HBD 7, PSA 172.38, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Br)c2O)c1
InChIKey: KZZLYROOUGCLNL-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 628.28, ALogP 1.29, HBA 9, HBD 8, PSA 198.4, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: YDQTWKRVLUZLDQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.81, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: IFKFSAHIPPEKLK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.81, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: NJYANYJRXWBRFZ-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 616.8, ALogP 0.84, HBA 9, HBD 7, PSA 185.27, QED 0.21
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1
InChIKey: ANPKMPZUZYQLPH-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 630.83, ALogP 1.03, HBA 9, HBD 8, PSA 198.4, QED 0.16
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: VWUFMKLHUVRYGA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.8, ALogP 2.13, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: URDBOWYEVUVRDS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.53, ALogP 1.36, HBA 8, HBD 7, PSA 178.17, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1
InChIKey: XVOQGTVDXXETSK-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.25, ALogP 2.69, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: QCDPTZILQWUNEY-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 485.52, ALogP 1.78, HBA 7, HBD 6, PSA 152.15, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1
InChIKey: NBSGEIIRYGEOKJ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: AEBLSZJRJOJQBT-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(I)c1
InChIKey: DVIJUBADZCIIOA-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 662.25, ALogP 2.53, HBA 7, HBD 6, PSA 152.15, QED 0.24
Compound (SMILES): O=c1ccc2c(O)c3ccoc3cc2o1
InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 24920 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.16, ALogP 2.24, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-YRNVUSSQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C/C=C/C(C)C
InChIKey: KAYCKFWCZGZEHA-WEPZFIBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 42930 nM (pChEMBL 4.369999885559082)
Descriptors: MW 298.38, ALogP 4.72, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CSCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: MGWJFVUZXCZWFY-LCFDYFRESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 432.39, ALogP 3.86, HBA 5, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: YWNIWYSIZUOBBC-NBPJVQFTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 487.4, ALogP 4.83, HBA 4, HBD 2, PSA 73.4, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: NWNRPXAZPNUBGV-CNYBTUBUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.36, ALogP 4.35, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCC/C(=C1/SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O)c1ccccc1
InChIKey: KAOXISQJUWHXIJ-VZCCSQPZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.55, ALogP 4.75, HBA 4, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: DZWDQBUUVQBNOI-OEMOTLHWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.35, ALogP 4.15, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCC/C(=C1/SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O)c1ccccc1
InChIKey: LTESOAGUHITHPM-RIBQPWQFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 377.53, ALogP 4.56, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C
InChIKey: SIIICDNNMDMWCI-KBXIAJHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: XRGOEISCAQSORF-GHMZBOCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 302.2, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C/C(=C1/SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O)c1ccccc1
InChIKey: SCEVCEGSVQEIQX-UROBUVALSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 349.48, ALogP 3.78, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)C(=C(c2ccccc2)c2ccccc2)SC1=S
InChIKey: HXLIPKYDERBHRB-KRWDZBQOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 411.55, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: VOAXBLPJWRNYKU-KGEYNJJLSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 487.65, ALogP 6.47, HBA 4, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: NFLJIEYTKIMWIW-HKLRHMNMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl2 protein by fluorescence polarization assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 441.37, ALogP 2.9, HBA 5, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C=CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: IHGFXFYSMFJLCH-OWBBTNHHSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 56800 nM (pChEMBL 4.25)
Descriptors: MW 488.43, ALogP 4.99, HBA 5, HBD 0, PSA 46.61, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCC3COc4cc(Br)ccc4O3)cc2)S1
InChIKey: BAQRTFHZKSTUQR-IDUWFGFVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase B
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.29, ALogP 3.99, HBA 6, HBD 1, PSA 73.86, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCC3COc4cc(Br)c(Br)cc4O3)cc2)S1
InChIKey: CNLGJAZELOMXNN-ZWSORDCHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase B
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.19, ALogP 4.75, HBA 6, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2COc3ccccc3O2)cc1
InChIKey: DFEJSZCZXHPODS-MFOYZWKCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 1, PSA 77.35, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(c2ccc3ccccc3c2)CCNC1
InChIKey: XYPXWICAIAFXBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: GKCCZGXUGNBNGL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.18, ALogP 3.3, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC1COc2cc(Br)c(Br)cc2O1
InChIKey: PSKQPZQJOVAUJG-DVZOWYKESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase B
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 557.22, ALogP 4.76, HBA 7, HBD 1, PSA 83.09, QED 0.53