lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\CC(c1ccccc1)c1ccc(N(C)C)cc1)c1ccncc1
InChIKey: IBXDHALIIXNLKO-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.47, ALogP 4.72, HBA 4, HBD 0, PSA 37.72, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccccc2)c2ccccc2)cc1
InChIKey: TXZCOYJRPLYOLF-WCWDXBQESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 5.15, HBA 3, HBD 1, PSA 35.83, QED 0.38
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: FLCLLQKZJXJUQW-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 5.29, HBA 3, HBD 1, PSA 35.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2cccnc2)c2ccccc2)cc1
InChIKey: POZUVHUJTIGUEC-ZNTNEXAZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccccn2)c2ccccc2)cc1
InChIKey: FRMKUMXVCKPRTK-ZNTNEXAZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: SXCGXEVEQRMAML-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1cccc(C(C/C(=N\O)c2ccncc2)c2ccc(N(C)C)cc2)c1
InChIKey: GVWYYPLDCIYBDO-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): Cc1ccc(C(C/C(=N\O)c2ccncc2)c2ccc(N(C)C)cc2)cc1
InChIKey: MHMBXAPAZTZTON-WJTDDFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 1, PSA 48.72, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccn2)cc1
InChIKey: GCGIGYOGTNOHSV-DARPEHSRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 3.94, HBA 5, HBD 1, PSA 61.61, QED 0.42
Compound (SMILES): CCC(C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: OFETYZWEDLNTKJ-CZIZESTLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.91, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccncc1)c1ccc(Br)cc1
InChIKey: GFIMEKUFCRTWGH-DARPEHSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 395.3, ALogP 5.55, HBA 3, HBD 1, PSA 45.48, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(Br)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: LNPHHOCWZOSXKI-YYDJUVGSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.33, ALogP 5.86, HBA 3, HBD 1, PSA 45.48, QED 0.33
Compound (SMILES): Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIKey: QRJKRUIJMCAZBY-DARPEHSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.33, ALogP 4.86, HBA 4, HBD 1, PSA 54.59, QED 0.36
Compound (SMILES): Cc1cc(/C(CC(c2ccc(C(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: ZOISCDMRVZOZGO-YYDJUVGSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.44, ALogP 4.8, HBA 4, HBD 2, PSA 82.78, QED 0.37
Compound (SMILES): Cc1cc(/C(CC(c2ccc(CC(=O)O)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: CFRHKPBZEFZZII-WNAAXNPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 4.73, HBA 4, HBD 2, PSA 82.78, QED 0.35
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-CCFHIKDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(CC(c2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: GZXVWGBFYAAUGQ-CCFHIKDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): COCCOc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: WZHFPPZBWCUHPB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 475.55, ALogP 4.15, HBA 8, HBD 1, PSA 108.64, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(OC(F)(F)F)c5)cc34)cn2)CC1
InChIKey: ALKXEXMOHJKHON-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5)cc34)cn2)CC1
InChIKey: YDPOUAGEIQPNFW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 4.12, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccnc5)cc34)cn2)CC1
InChIKey: KSTJUKWFMNVLEG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.46, ALogP 3.52, HBA 7, HBD 1, PSA 103.07, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCNCC5)cc34)cn2)CC1
InChIKey: DBLRPUYTBFIYCV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.49, ALogP 2.83, HBA 7, HBD 2, PSA 102.21, QED 0.69
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCCCC5)cc34)cn2)CC1
InChIKey: NOINHGBAXKOKQW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.5, ALogP 4.41, HBA 6, HBD 1, PSA 90.18, QED 0.7
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5CCCCC5)cc34)cn2)CC1
InChIKey: JMWLMRFTIKZMEL-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.52, ALogP 4.5, HBA 6, HBD 1, PSA 90.18, QED 0.69
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCCC5)cc34)cn2)CC1
InChIKey: OFPAWSVSFCOFFP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.48, ALogP 4.02, HBA 6, HBD 1, PSA 90.18, QED 0.73
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5CCCC5)cc34)cn2)CC1
InChIKey: HPICROCBVWXEME-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.49, ALogP 4.11, HBA 6, HBD 1, PSA 90.18, QED 0.72
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccsc5)cc34)cn2)CC1
InChIKey: MBDDGSKUZPVINA-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.5, ALogP 4.19, HBA 7, HBD 1, PSA 90.18, QED 0.55
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn[nH]c5)cc34)cn2)CC1
InChIKey: JXNXZCJQWOEXJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.44, ALogP 2.85, HBA 7, HBD 2, PSA 118.86, QED 0.55
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: NORNHGBBAOYKDO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.46, ALogP 2.86, HBA 8, HBD 1, PSA 108, QED 0.56
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnco5)cc34)cn2)CC1
InChIKey: XTEHQKIKMZYYEO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.42, ALogP 3.11, HBA 8, HBD 1, PSA 116.21, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OCC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: LRYGOSVXEZTIKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.58, ALogP 3.19, HBA 6, HBD 2, PSA 83.14, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: OHMYSVJORRMTHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.59, ALogP 3.33, HBA 6, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: WUMWUCZSMPMERM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.48, ALogP 2.09, HBA 5, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: AXPUPLBOXKRYFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.5, ALogP 2.48, HBA 5, HBD 2, PSA 73.91, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: XHOOZNDNKCPJEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.95, ALogP 3.13, HBA 5, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: OYJQBDOBRMEDSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.5, ALogP 2.4, HBA 5, HBD 2, PSA 73.91, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: JOXGAKHVVVHYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.53, ALogP 2.79, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
InChIKey: ODABPGDGTYGIAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.54, ALogP 2.93, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
InChIKey: BHXUHCPXDIOJPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.5, ALogP 2.1, HBA 6, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)cc1
InChIKey: QDUAZTRDSVEUIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.53, ALogP 2.49, HBA 6, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1OC(C)C(=O)N2
InChIKey: OWJSXRWTVRXOQF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.54, ALogP 2.63, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: VGVJZUWQVBBTHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.95, ALogP 3.05, HBA 5, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIKey: QCGWNEQSRDSVJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.97, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3Cl)CC2)cc2c1OC(C)C(=O)N2
InChIKey: CDVFVKCCOOQANC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.99, ALogP 3.58, HBA 5, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: VSEUBTHLHOCRIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.53, ALogP 2.7, HBA 5, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(C)c1
InChIKey: NDPXSBJMMOJZHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.56, ALogP 3.09, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C(C)O3)CC1
InChIKey: FTXDIDQGGXAUGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 448.57, ALogP 3.24, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: RYIVIHMEZGCXHY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.53, ALogP 2.4, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
InChIKey: KYBWYVRJCBHOGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: YNLLQEVBYODKND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.57, ALogP 2.94, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCN(c3ccc(C(=O)NC)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChIKey: JSXWZGIORINZQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.56, ALogP 2.79, HBA 6, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CC1Oc2ccccc2NC1=O
InChIKey: PILVMCZSXIINLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 1.41, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCc1ccc2c(c1)NC(=O)CO2
InChIKey: TWYRMESOIJMLJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 177.2, ALogP 1.58, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1COc2ccc(CNc3ccccc3)cc2N1
InChIKey: SKVPPUMEXUNNJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 254.29, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C1COc2ccc(CNCc3ccccc3)cc2N1
InChIKey: QNWJOUJOOHISIZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.32, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC1Oc2ccc(CNCc3ccccc3)cc2NC1=O
InChIKey: QYEIRRZFGJNFFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.34, ALogP 2.7, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CN(C)C1CCN(Cc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: TUICGBWGYXWHSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.38, ALogP 1.54, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O
InChIKey: ZWBJNDNUMVKDNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 303.41, ALogP 1.93, HBA 4, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): O=C1COc2ccc(CN3CCC(c4ccccc4)CC3)cc2N1
InChIKey: STRLBVZWHPHNQB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.41, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC1Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2NC1=O
InChIKey: PFEWYNQWEUWTKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 336.44, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC1Oc2cc(CN3CCC(c4ccccc4)CC3)ccc2NC1=O
InChIKey: LFQXLJXFRXWFNG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C1COc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: DILADYSWTPWOGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.84, ALogP 3.96, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
InChIKey: UXKGKMDPTXLNNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.86, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC1Oc2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)ccc2NC1=O
InChIKey: IOEFGYJFRPPBNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 368.86, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O
InChIKey: WBRMGAOUQLAJQV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to catalytic domain of human PARP1 after 5 mins by surface plasmon resonance assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 382.89, ALogP 4.74, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc3n(n2)CCCC3)nc1
InChIKey: ZNJHHOZNKVSZKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 267.29, ALogP 1.74, HBA 5, HBD 1, PSA 83.6, QED 0.9
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc2n(n1)CCCC2
InChIKey: NZFXUWDHLSYTRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 260.27, ALogP 2.01, HBA 4, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: CAHXHVZWSOSITA-HZFUHODCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in ICR mouse vas deferens
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 607.11, ALogP 2.41, HBA 6, HBD 5, PSA 162.06, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: RXAGYENDHOXBOY-RBUKOAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-MXVPUGLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-UHULTCERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-KQIHHXPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KYKYGQALCGZAPI-KQIHHXPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 780.41, ALogP 5.69, HBA 8, HBD 3, PSA 146.68, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: RXAGYENDHOXBOY-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3CC=C2CC=CC(=O)[C@@]21C
InChIKey: OZDVKLAQLVYYJW-UCDWWPKISA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 510.54, ALogP 1.46, HBA 9, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): C[C@]12C(=O)C=CCC1=C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4
InChIKey: NYNVPVLQKXUEJM-UFSBYNRMSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.54, ALogP 0.53, HBA 10, HBD 2, PSA 145.66, QED 0.34
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C
InChIKey: NNEHHIZQBATWHK-WDUQUUMJSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 542.54, ALogP -0.12, HBA 11, HBD 2, PSA 158.19, QED 0.31
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@]1(O)CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C
InChIKey: NNEHHIZQBATWHK-QGPQVMFISA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.54, ALogP -0.12, HBA 11, HBD 2, PSA 158.19, QED 0.31
Compound (SMILES): C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@@](C)([C@@H]5C(=O)[C@]1(O)O[C@@]532)[C@](C)(O)C(=O)O4
InChIKey: YZUAXNXKMCPACX-SAQMRDOOSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.55, ALogP 0.65, HBA 10, HBD 3, PSA 156.66, QED 0.3
Compound (SMILES): C[C@H]1C(=O)OC[C@H]1C[C@@H](O)[C@](C)(O)[C@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GRNQXNIWEPWACV-WDLFJYIDSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.62, ALogP 2.45, HBA 7, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): C[C@H]1C(=O)OC[C@H]1C[C@@H](O)[C@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GRNQXNIWEPWACV-CLIKSGLPSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.62, ALogP 2.45, HBA 7, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: NQIWTIFTPJZUBF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.96, ALogP 4.15, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): COCCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: BTLOEEXILKUGRC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.99, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=O)NC(C)C)CC1
InChIKey: UPBUXSLPEWKLAQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.99, ALogP 4.54, HBA 7, HBD 2, PSA 88.61, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=O)N(C)C)CC1
InChIKey: HJDSISDQNHYQBG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.96, ALogP 4.11, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1
InChIKey: UUHJZHSXOPNXJK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFDNMLBIWKPQJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.93, ALogP 3.9, HBA 7, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)CC1
InChIKey: BXTOOTSRYZITQN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.95, ALogP 3.62, HBA 7, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1
InChIKey: GRRFQSXRRGOCBD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): CNC(=O)CCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: CEPCAJJBTAMCID-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of full-length HER2 phosphorylation transfected in in human MCF-7 cl.24 cells after 4 hrs by laser scanning fluorescence microplate cytometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 487.96, ALogP 4.15, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LTQGACDEOSCTBA-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1290.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ROZGMDLHPFOJJF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 655.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DLBRECLYCZAQOF-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 330.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 592.67, ALogP 4.83, HBA 8, HBD 2, PSA 128.2, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HUPHLMZTLJGDRG-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2384.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KGDZUGSBEBVXKQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1789.8 nM (pChEMBL 5.75)
Descriptors: MW 580.71, ALogP 4.75, HBA 9, HBD 2, PSA 128.2, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LCKQLWMWSSFPLR-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 564.64, ALogP 4.28, HBA 9, HBD 2, PSA 141.34, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AZIOXOMBBGKKBJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2019.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 581.7, ALogP 4.15, HBA 10, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: AYPFNJVNXTYWGK-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 575.67, ALogP 4.09, HBA 9, HBD 2, PSA 141.09, QED 0.32
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: OIIKLCMZNWWHNO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1587.4 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.65, ALogP 3.53, HBA 8, HBD 2, PSA 131.44, QED 0.44
Compound (SMILES): CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: RROLERMMZPCBCQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1054.4 nM (pChEMBL 5.980000019073486)
Descriptors: MW 569.71, ALogP 4.31, HBA 8, HBD 2, PSA 131.44, QED 0.36
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ADRBWUVQHKFVMS-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 1540.8 nM (pChEMBL 5.809999942779541)
Descriptors: MW 581.72, ALogP 4.46, HBA 8, HBD 2, PSA 131.44, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ZVKDMVSDTFKHRE-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 583.69, ALogP 3.3, HBA 9, HBD 2, PSA 140.67, QED 0.4