lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: AMPNJMLWBARVGL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.48, ALogP 4.04, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2Cl)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: IIULDAWPHJDHLS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN(CCOc1ccc(-c2cccc(Cl)c2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: XPLJBOAKCDPYPJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: RYOSBPSDNKVABZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.93, ALogP 4.69, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc(OCCN(C)CC(=O)O)c(C(=O)c2cccs2)c1
InChIKey: GGGJSJLLHVQIQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)c1
InChIKey: PNPHIZPMOJAPMH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1
InChIKey: HAVPBEZESXVAHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 4.35, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1cccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)c1
InChIKey: HEENYGUXANAQQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 4.05, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1
InChIKey: XZTFQXSORDIFQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 4.05, HBA 6, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1C
InChIKey: FMVXSLYUXPRZPX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.53, ALogP 4.36, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1C
InChIKey: SNJJMYGYWOSPNT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.53, ALogP 4.66, HBA 5, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1OC
InChIKey: LSNLZPMACWFGQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.53, ALogP 4.06, HBA 7, HBD 1, PSA 85.3, QED 0.44
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: ORVWECBJFICHMX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.49, ALogP 3.77, HBA 7, HBD 1, PSA 85.3, QED 0.51
Compound (SMILES): CN(CCOc1ccc(C(F)(F)F)cc1C(=O)c1cccs1)CC(=O)O
InChIKey: JMKZOPKBVHSQGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.38, ALogP 3.39, HBA 5, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1Cc1cccs1)CC(=O)O
InChIKey: XRYCGDZEUQLYTO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.5, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccs1)CC(=O)O
InChIKey: XNKGZBQFNQDZKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.47, ALogP 4.48, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)c1ccccc1)CC(=O)O
InChIKey: TYMSGQCTZURCPT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.45, ALogP 3.98, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1Cc1ccccc1)CC(=O)O
InChIKey: WDUYZBHEBAZLNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.47, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1)CC(=O)O
InChIKey: PPBBWOJZDYSTEN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.44, ALogP 4.42, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C(=O)C1CCCCC1)CC(=O)O
InChIKey: IMUMVNKMMHZVJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.5, ALogP 4.51, HBA 4, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1CC1CCCCC1)CC(=O)O
InChIKey: IRAMELNUYKKEFZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.52, ALogP 4.87, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1C1CCCCC1)CC(=O)O
InChIKey: MGBADWBOWDCNPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 4.8, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: AUEKWYKMSPBYGO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccc(Cl)c1)CC(=O)O
InChIKey: AAEYFXNGALFNCS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccc(Cl)cc1)CC(=O)O
InChIKey: SDIMKXHMSNBQDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.89, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1F)CC(=O)O
InChIKey: YRDVMUONDJEIRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.43, ALogP 4.55, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2)ccc1OCCN(C)CC(=O)O
InChIKey: KUGHBKQYRGPTFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.47, ALogP 4.72, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Time dependent inhibition of recombinant human CYP3A5 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 386.53, ALogP 4.24, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1ccccc1-c1cc(-c2ccccc2)ccc1OCCN(C)CC(=O)O
InChIKey: IVAVUQGNAHXVRF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.42, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1ccsc1)CC(=O)O
InChIKey: WMCOGESGAIXVRP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.47, ALogP 4.48, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1nccs1)CC(=O)O
InChIKey: JNULKGVUYDWVMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.46, ALogP 3.87, HBA 5, HBD 1, PSA 62.66, QED 0.65
Compound (SMILES): CN(CCOc1ccc(-c2ccccc2)cc1-c1cccc2ccccc12)CC(=O)O
InChIKey: JRERJBSYQWBMBQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.5, ALogP 5.57, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(-c3cccs3)c2)cc1C
InChIKey: YITORKLHYYYKMH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.52, ALogP 4.79, HBA 5, HBD 1, PSA 59, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(-c3ccccc3Cl)c2)cc1C
InChIKey: OXWYTRRKVWEIFT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.94, ALogP 5.39, HBA 4, HBD 1, PSA 59, QED 0.48
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1cccs1)CC(=O)O
InChIKey: WPFANTQSQQKQPP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.48, ALogP 4.21, HBA 6, HBD 1, PSA 68.23, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: HCVOJRIZDPTUGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.9, ALogP 4.8, HBA 5, HBD 1, PSA 68.23, QED 0.54
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1cccs1)CC(=O)O
InChIKey: MYGATJNXEVNVDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 4.25, HBA 6, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: AGISHHMJNYUOPX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.92, ALogP 4.84, HBA 5, HBD 1, PSA 68.23, QED 0.53
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)CCO3)cc1-c1cccs1)CC(=O)O
InChIKey: NVKUTOGLKPEMHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 4.41, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CN(CCOc1ccc(-c2ccc3c(c2)CCO3)cc1-c1ccccc1Cl)CC(=O)O
InChIKey: YJCIAODGCVLELU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [14C]glycine reuptake at human GlyT2 expressed in BE(2)-C cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.92, ALogP 5, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZMBWZDLDJNBWBB-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.37, ALogP 2.92, HBA 6, HBD 2, PSA 126.61, QED 0.3
Compound (SMILES): N#Cc1ccc(OC2CCCCC2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced response in reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): N#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-SMDDNHRTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced response in reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): COc1ccc(C(C)CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: XFTNEUARLLIGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.41, ALogP 4.17, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: YLGVHOFWOIUHJN-SECBINFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2ncnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: NOXJZYWOJIBPOP-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C3CC3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LAJLTISZRIAEIN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2cccnc2)cc1
InChIKey: TYNWYOMSZOLTRN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.49, ALogP 4.79, HBA 4, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2cccc3cnccc23)Cc2ccccc2)cc1
InChIKey: UDJRVNBUDHBZTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.51, ALogP 5.39, HBA 3, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): O=C(NCC(Cc1ccccc1)c1ccc(F)cc1)Nc1cccc2cnccc12
InChIKey: KGKYSZLDVDJKPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.47, ALogP 5.52, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: VCTJXCYUKWWVIH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.65
Compound (SMILES): C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-WCBMZHEXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): N#Cc1ccc(O[C@H]2CCCC[C@@H]2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-RISCZKNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced response in reporter gene assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): O=C(NCC(Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1)Nc1cccc2cnccc12
InChIKey: BKSIRQSVWMUQPN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.47, ALogP 6.54, HBA 2, HBD 2, PSA 54.02, QED 0.32
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cscn2)cc1)c1cccnc1
InChIKey: ZYUCOCQMSLRKPR-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 341.44, ALogP 2.91, HBA 6, HBD 2, PSA 67.27, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: MPBSKGHZYFSSQJ-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.46, ALogP 3.22, HBA 6, HBD 2, PSA 67.27, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: ILWOOGUHZKNTQQ-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1
InChIKey: KSSIJUJWXZXKGL-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.43, ALogP 3.93, HBA 6, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: FLWOQXKQFAFQHU-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3ccc(O)cc13)C2Cc1ccccc1
InChIKey: VQQLTXOELCKOQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.55, ALogP 6.02, HBA 3, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: UWPKBBIINUNEAU-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.49, ALogP 3.47, HBA 6, HBD 2, PSA 67.27, QED 0.57
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: UBCLRDQHUNDJBO-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 461.41, ALogP 3.36, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(C3CCCC3)n2)cc1)c1cccnc1
InChIKey: ISJPANQFRQXZLQ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.56, ALogP 4.56, HBA 6, HBD 2, PSA 67.27, QED 0.51
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1
InChIKey: BJYIHFRHJDQJJX-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.53, ALogP 4.57, HBA 6, HBD 2, PSA 67.27, QED 0.39
Compound (SMILES): NC(CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-BROWOHMESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3cccnc3)n2)cc1)c1cccnc1
InChIKey: FVZJCHVJRCLDEM-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.52, ALogP 3.97, HBA 7, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cccnc1
InChIKey: HCYMCYGSEHNSSU-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 418.52, ALogP 3.97, HBA 7, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cocn2)cc1)c1cccnc1
InChIKey: YCSRNOVZOWNBTD-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 325.37, ALogP 2.44, HBA 6, HBD 2, PSA 80.41, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-JGCDQOMISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: ZIWAFXVDJBIERB-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.4, ALogP 2.75, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): CCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: HGWFPEHKILIAAE-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.42, ALogP 3, HBA 6, HBD 2, PSA 80.41, QED 0.58
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)NC1CCc2cc(F)ccc2C1Cc1ccc(C(F)(F)F)cc1
InChIKey: OKQJAECBEIPRAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.52, ALogP 7.17, HBA 2, HBD 3, PSA 61.36, QED 0.26
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(F)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: WDVRUZIVDQWSPW-VVAGSORKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.4, ALogP 3.31, HBA 5, HBD 1, PSA 77.04, QED 0.51
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2ccccc2C1Cc1ccccc1
InChIKey: QEMYRXIETDRZCN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.52, ALogP 5.7, HBA 2, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1ccnc1)Cc1cc(F)c(F)cc1F
InChIKey: CKIFCELIDODOGV-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccccc1
InChIKey: HLMMYNCSAQLMGG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.54, ALogP 5.71, HBA 3, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIKey: ASFYIXILCUZSMU-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: BFBYARFWWVASFC-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.45, ALogP 3.56, HBA 6, HBD 2, PSA 80.41, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccccc1
InChIKey: FXFUGZJVGIYTPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.51, ALogP 5.84, HBA 2, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(Br)ccc2C1Cc1ccccc1
InChIKey: GRMQPDUTUVTBPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.41, ALogP 6.46, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): COCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: NSGBLDXWYROQLS-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.42, ALogP 2.59, HBA 7, HBD 2, PSA 89.64, QED 0.53
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2c(Cl)cccc2C1Cc1ccccc1
InChIKey: IGLYWXHZBJDYEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1
InChIKey: CUDRJWAWTWOKFG-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.52, ALogP 4.16, HBA 7, HBD 2, PSA 89.64, QED 0.32
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(Cl)ccc2C1Cc1ccccc1
InChIKey: RHIDQKHRPVMEGG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2ccc(Cl)cc2C1Cc1ccccc1
InChIKey: NFFVSJUMRUCIOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): OCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: RWMISMMPEKUDEO-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.39, ALogP 1.93, HBA 7, HBD 3, PSA 100.64, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)C(NC(=O)Nc1cccc3cnccc13)CC2
InChIKey: MQYUBTNIICFEKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): Cc1ocnc1-c1ccc(OCCNC[C@H](O)c2cccnc2)cc1
InChIKey: KMQYMRBSZURXSU-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 339.4, ALogP 2.75, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)c(C)o1
InChIKey: CEDBTJYQDBHURZ-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.42, ALogP 3.06, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1cccs1
InChIKey: JKABFGLBOSYBEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.54, ALogP 5.9, HBA 3, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccoc1
InChIKey: MVMZTCPJMDJVMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.47, ALogP 5.43, HBA 3, HBD 2, PSA 67.16, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccnc1
InChIKey: LNMXHEJXRPUGBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 5.1, HBA 4, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): C=CCC1c2ccc(F)cc2CCC1NC(=O)Nc1cccc2cnccc12
InChIKey: GIZOKURWNNMZGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.45, ALogP 5.17, HBA 2, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1CC1CC1
InChIKey: CJEPXBCVAFEBJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.47, ALogP 5.39, HBA 2, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(O)ccc2C1Cc1ccccc1
InChIKey: UFYQTAFLSSXIDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 5.4, HBA 3, HBD 3, PSA 74.25, QED 0.41
Compound (SMILES): COc1ccc(CC2c3ccc(OC)cc3CCC2NC(=O)Nc2cccc3cnccc23)cc1
InChIKey: FFNSSAROKQYYJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(C(F)(F)F)cc1
InChIKey: CMULUUOLGHSJSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.54, ALogP 6.73, HBA 3, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(C#N)cc1
InChIKey: HVIMFCCKQDZURG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.55, ALogP 5.58, HBA 4, HBD 2, PSA 87.04, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(Br)cc1
InChIKey: GIZLJLIUXDEINF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.44, ALogP 6.47, HBA 3, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccc(C(F)(F)F)cc1
InChIKey: QZVYUUWIXJXMEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.5, ALogP 6.86, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccc(Cl)c1
InChIKey: YXOZWAFCDLJIBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.99, ALogP 6.36, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: CFZKVSJVCMVNIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 567.55, ALogP 4.89, HBA 8, HBD 1, PSA 124.32, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCc4cc(-c5ccccc5S(N)(=O)=O)ccc43)cc12
InChIKey: CCFWKNLIRQRUNI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 568.54, ALogP 4.13, HBA 8, HBD 2, PSA 150.34, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: XHQQGQFQAWEVIF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 581.58, ALogP 5.28, HBA 8, HBD 1, PSA 124.32, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)C(=O)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: OCTOPOAZOCYOEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 595.56, ALogP 4.92, HBA 9, HBD 1, PSA 141.39, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)C(O)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: ZXZABNZWYVFDLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 597.58, ALogP 4.77, HBA 9, HBD 2, PSA 144.55, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)OCCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: BCVQZCGMASZWQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 583.55, ALogP 4.72, HBA 9, HBD 1, PSA 133.55, QED 0.32
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCCCc4cc(-c5ccccc5S(N)(=O)=O)ccc43)cc12
InChIKey: CADZMYPNJCAWKC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 596.59, ALogP 4.91, HBA 8, HBD 2, PSA 150.34, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: JKCGUWRGCYXLEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.58, ALogP 2.97, HBA 9, HBD 2, PSA 167.41, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: BRLTVGDGMKFKFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 546.55, ALogP 5.55, HBA 7, HBD 1, PSA 93.42, QED 0.31
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCc4cc(-c5ccccc5CN5CCCC5)ccc43)cc12
InChIKey: DAVPPEQYICAVFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 572.59, ALogP 6.08, HBA 7, HBD 1, PSA 93.42, QED 0.27
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2O)cc1
InChIKey: RBZCVQRSGDPGHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.53, ALogP 3.21, HBA 8, HBD 4, PSA 129.37, QED 0.25