lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZOUGZMCNBOSPLR-NSEFGRBJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 3920.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PNZWTFKZPLGGHC-ZPDGMRAJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3962.48
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PVHRDHQISONLPC-WHKHFNMHSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4002.54
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PMMNLTALVIGSKT-JRPWYRBESA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3962.48
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WRLXEBRWYKLTIW-DAZBDNLDSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 4002.54
Compound (SMILES): C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YBJHOFZXOIUDGN-CSMAQSJKSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 4002.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JHGUPXOJCZAGNO-SZVFQVARSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 3143.37
Compound (SMILES): CCCc1cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn1
InChIKey: LTTXLXRBVFNUEV-HFBKVKJHSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 3323.59
Compound (SMILES): CCCc1cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn1
InChIKey: YTMZDNHBURHJJB-YEHZGYBGSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3493.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCCC3)n2)c1
InChIKey: WTZBQRKRMSBFEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 406.92, ALogP 6.04, HBA 3, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: WABPNSCYWRNHEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 366.85, ALogP 5.11, HBA 3, HBD 2, PSA 57.26, QED 0.67
Compound (SMILES): CCN(CC)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: QZGFQISGJISWSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.91, ALogP 5.89, HBA 3, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CCCN(CCC)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: MVWUOFXAHWXDOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.96, ALogP 6.67, HBA 3, HBD 2, PSA 57.26, QED 0.43
Compound (SMILES): CCCCN(CCCC)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: QSIBJPQGFDSJOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.01, ALogP 7.45, HBA 3, HBD 2, PSA 57.26, QED 0.34
Compound (SMILES): CNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: UEDUAUJNUMDMFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 352.83, ALogP 5.09, HBA 3, HBD 3, PSA 66.05, QED 0.61
Compound (SMILES): CCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: IZIMYLBKGQBQNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 366.85, ALogP 5.48, HBA 3, HBD 3, PSA 66.05, QED 0.56
Compound (SMILES): CCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: VCDQBSRZFUBXDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.88, ALogP 5.87, HBA 3, HBD 3, PSA 66.05, QED 0.5
Compound (SMILES): CCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: CQQJSPNPVOSJDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.91, ALogP 6.26, HBA 3, HBD 3, PSA 66.05, QED 0.41
Compound (SMILES): CCCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: XLUUTKUEUVWPKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.93, ALogP 6.65, HBA 3, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): CCCCCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: MGWUDWFKGCYIEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.96, ALogP 7.04, HBA 3, HBD 3, PSA 66.05, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(NC3CCCC3)n2)c1
InChIKey: GAHMZSAIQOMSRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.92, ALogP 6.4, HBA 3, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): CCN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: RFWSPILMGBXCJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.88, ALogP 5.5, HBA 3, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CCCN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: DVGVHPKKTHYNJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.91, ALogP 5.89, HBA 3, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CCCCN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: CACHJUPULSDEOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.93, ALogP 6.28, HBA 3, HBD 2, PSA 57.26, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: PXMOQRJLYRZDOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.84, ALogP 5, HBA 3, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: YTZKNNAQINHHJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 358.45, ALogP 4.99, HBA 3, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: RDOXDMVBYJSLFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.44, ALogP 5.13, HBA 3, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: XQQZQIGGSBNCCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.34, ALogP 5.76, HBA 3, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: HWIMBWAXFAEZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.46, ALogP 4.86, HBA 4, HBD 2, PSA 81.05, QED 0.67
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: LAZKUKDLAXHLPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.44, ALogP 4.9, HBA 5, HBD 2, PSA 100.4, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: IWDABHJUMAOQJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.47, ALogP 5.3, HBA 3, HBD 2, PSA 57.26, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: UOLNKPNWCTYOPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.47, ALogP 5, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: JXXPBVZOWZSFBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.51, ALogP 5.06, HBA 4, HBD 2, PSA 60.5, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc2c(c1)OCO2
InChIKey: GTWJSXNAWWCMLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.45, ALogP 4.72, HBA 5, HBD 2, PSA 75.72, QED 0.66
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc(OC)c1OC
InChIKey: WGHYZMUZGXWEMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 5.02, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)c1
InChIKey: JDRAHOHYDYDSRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 386.5, ALogP 5.61, HBA 3, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: GBDFKMAHKDXCIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 5.61, HBA 3, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: MXTAHAKRKFIVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 5.56, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HRCYLFULZXRXQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 6.12, HBA 3, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: SHJUYVCKURRHSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: NWCZTJUYWYAZKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 427.34, ALogP 6.3, HBA 3, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: GRNQOAOSBOXSJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.34, ALogP 6.3, HBA 3, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: RLMOROYTWQUPHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 393.88, ALogP 5.04, HBA 4, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1cccc2ccccc12
InChIKey: NHAAXFJNCOPWPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 6.15, HBA 3, HBD 2, PSA 57.26, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc2ccccc2c1
InChIKey: QWLSDGPJFRNTFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in RD-HGA16 cells assessed as inhibition of CP55,940-induced calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.51, ALogP 6.15, HBA 3, HBD 2, PSA 57.26, QED 0.43
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
InChIKey: VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 617.52, ALogP 8.02, HBA 5, HBD 1, PSA 50.16, QED 0.23
Compound (SMILES): Cc1c(C(=O)NN2CCS(=O)(=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC#N)cc1
InChIKey: XBHQLFVDGLPBCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 556.48, ALogP 4.19, HBA 7, HBD 1, PSA 108.09, QED 0.37
Compound (SMILES): Cc1c(/C=C/C(=O)NCc2cccc(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HBGCUTUSCMOHLT-ZRDIBKRKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat CB1 receptor
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.27, ALogP 7.79, HBA 3, HBD 1, PSA 46.92, QED 0.26
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)C1Cc1ccc(F)cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZPZJSZPTHASPGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 610.56, ALogP 5.03, HBA 5, HBD 3, PSA 138.67, QED 0.27
Compound (SMILES): Cc1nc(Cl)ncc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: ASCOWQDAVUCWHH-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.58, ALogP 4, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cc(C(F)(F)F)nc(Cl)n1
InChIKey: DJMQIHDLROZXOE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(Cl)n1
InChIKey: NBRMGSKUAYPWGT-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 4.73, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N1COCc2ccc(C(F)(F)F)cc21
InChIKey: VLQZZWXDZBWRLG-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.69, ALogP 4.3, HBA 4, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): O=C1c2cnc(Cl)nc2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: COBHXBXROORIBO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.65, ALogP 3.97, HBA 4, HBD 0, PSA 63.16, QED 0.42
Compound (SMILES): O=C1c2cnc(Cl)nc2C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TXZVQQKOUMZKAA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.67, ALogP 3.96, HBA 4, HBD 0, PSA 63.16, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2c2nc(Cl)ncc12
InChIKey: POHOVAREWBDFQU-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.64, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)ccc2Cc2nc(Cl)ncc21
InChIKey: QUNVQOJCBRQSCD-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 313.67, ALogP 3.31, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)ccc2Nc2nc(Cl)ncc21
InChIKey: WANKECNDCCJFKC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.65, ALogP 3.46, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)ccc2Oc2nc(Cl)ncc21
InChIKey: NHIREMMMWFJXOB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.64, ALogP 3.51, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)ccc2Sc2nc(Cl)ncc21
InChIKey: JTURLWVYGOCZPN-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.71, ALogP 3.87, HBA 4, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): CCc1nc(NN2C(=O)C=C(C)C2=O)ncc1-c1coc(C)n1
InChIKey: JHPYMNZPMYYRPA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.32, ALogP 1.64, HBA 7, HBD 1, PSA 101.22, QED 0.86
Compound (SMILES): CC1=CC(=O)N(Nc2ncc(-c3coc(C)n3)c(-c3cccs3)n2)C1=O
InChIKey: RHBTWDFORLRVLM-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.39, ALogP 2.81, HBA 8, HBD 1, PSA 101.22, QED 0.71
Compound (SMILES): CCc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: ZRIRUJHVTQMQLQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.47, ALogP 2.29, HBA 7, HBD 4, PSA 143.72, QED 0.32
Compound (SMILES): CCCCCn1cc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)nn1
InChIKey: JWICZUZAQFBYCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.43, ALogP 1.87, HBA 7, HBD 4, PSA 143.72, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: RDRIWSVUADCOIA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.41, ALogP 3.05, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: KDCAOJUCTNZIPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.41, ALogP 2.75, HBA 7, HBD 4, PSA 148.27, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: QQZRHZRWMMJCAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 436.38, ALogP 2.88, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ONZDQUQGLVVPEN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.83, ALogP 3.39, HBA 6, HBD 4, PSA 139.04, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: OURWRKRFAJCZAV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.38, ALogP 3.76, HBA 6, HBD 4, PSA 139.04, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: XPFFOKDJCDPXEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.38, ALogP 3.64, HBA 7, HBD 4, PSA 148.27, QED 0.31
Compound (SMILES): CCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: CMHIRZWYQCZMIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: LJOJKDPJECUQMO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 460.47, ALogP 3.86, HBA 6, HBD 4, PSA 139.04, QED 0.33
Compound (SMILES): CCCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: ALDJYICSAXWYET-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: GHEIWXPSGFFNDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 443.4, ALogP 2.61, HBA 7, HBD 4, PSA 162.83, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3ccco3)n2)cc1)COP(=O)(O)O
InChIKey: NDTGDISEGQCNIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.35, ALogP 2.33, HBA 7, HBD 4, PSA 152.18, QED 0.39
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O
InChIKey: VXJMDLOBAFVBJN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.42, ALogP 2.8, HBA 7, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): Cc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: JJWUZQCFSYPLRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.44, ALogP 2.97, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: HWEUOGCBOUCSRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 462.44, ALogP 2.67, HBA 7, HBD 4, PSA 148.27, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ROWLEXIRBHVEMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.4, ALogP 2.8, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIKey: YUAGZXYQWHROPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 466.86, ALogP 3.32, HBA 6, HBD 4, PSA 139.04, QED 0.33
Compound (SMILES): NC(CO)(CCc1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1)COP(=O)(O)O
InChIKey: ZHYKYMFLSZLWRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.41, ALogP 3.68, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CC(C)c1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIKey: LIAGRICKDAADST-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.49, ALogP 3.79, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CCCCCc1nc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)co1
InChIKey: CVJJGQMJFYCFTK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.42, ALogP 2.81, HBA 6, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): O=C(O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: DDTQLPXXNHLBAB-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 330.69, ALogP 4.56, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)cnc2N)cc(OC)c1OC
InChIKey: PCGVHKSBFKSOEH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3cc(OC)c(OC)c(OC)c3)c2)ccc1O
InChIKey: DVHFBEBXZOLSLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 2, PSA 96.06, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cnc2N)cc(OC)c1OC
InChIKey: ZPKLGSLFCKFOCY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 2, PSA 112.77, QED 0.59
Compound (SMILES): COc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(OC)c1OC
InChIKey: CGAOZJWPBAWCGJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIKey: SJOCBUINMBQCTH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc1OC
InChIKey: YDGAIFLOOACQIQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: ZRCZZPPDWCVIOL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: KJNIOOMNMIFBHV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.46, ALogP 3.42, HBA 5, HBD 2, PSA 63.41, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(c1)OCCO2
InChIKey: VSJMBQDPKOGFLY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant human ALK2 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.47, ALogP 3.18, HBA 6, HBD 2, PSA 72.64, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc1
InChIKey: USSSFPSRMBXXFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 360.46, ALogP 3.42, HBA 5, HBD 2, PSA 63.41, QED 0.75