lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1
InChIKey: ATZARSMRHCXJIT-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.29, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(NS(C)(=O)=O)c1
InChIKey: JVGMYUKIJPKAOE-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.29, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: DXMJLJVICPDLPI-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 508.41, ALogP 6.61, HBA 4, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O
InChIKey: WDJBMBVBTXJZLZ-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.25, ALogP 4.49, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(O)c(CC=C(C)C)c1
InChIKey: DYHDVRHRKBJNDF-VQHVLOKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 417.3, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O
InChIKey: PHBWZXJQJLPZNA-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.3, ALogP 5.44, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1=O)NCC1CC1
InChIKey: PPTRBBNKBKYITL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.62, ALogP 4.09, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O)NCC1CC1
InChIKey: MJFGNTAUFDUSRQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.65, ALogP 5.24, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1=O)NCC1CC1
InChIKey: WPNWZHNGMCZCQT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.62, ALogP 4.09, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2c1=O)NCC1CC1
InChIKey: APLNTDBKSIRJBX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.65, ALogP 5.24, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): NCc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1
InChIKey: RXLUWJRFPCJDJN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.53, ALogP 3.72, HBA 5, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): CNCc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1
InChIKey: HDIRMAVRHGHMPA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 452.56, ALogP 3.98, HBA 5, HBD 2, PSA 76.02, QED 0.42
Compound (SMILES): CN(C)Cc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1
InChIKey: NJRNCXIXAUJCEU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 466.59, ALogP 4.32, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CCN(CC)Cc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1
InChIKey: FQBVQHLBZRHKKQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.64, ALogP 5.1, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NCC1CC1
InChIKey: AUCAWWLYHRHMIO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 478.6, ALogP 4.46, HBA 5, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCC4)c3)cc2c1=O)NCC1CC1
InChIKey: HTIZQRSHDYRJQK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.62, ALogP 4.85, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): COCCNCc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1
InChIKey: PBUMFPMQACETSU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 496.61, ALogP 3.99, HBA 6, HBD 2, PSA 85.25, QED 0.31
Compound (SMILES): CCCNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O
InChIKey: DIWKPCFINJPPMC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.59, ALogP 4.46, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CC(C)CNC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O
InChIKey: RFBLZJZIHZFPLV-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 480.61, ALogP 4.71, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O
InChIKey: TUGKNGTZLSOUDJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.59, ALogP 4.46, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O
InChIKey: BWYSDXZWYSCBNG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.61, ALogP 4.85, HBA 5, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CC1
InChIKey: BBCVGKZTYXPRDM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 464.57, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O)NC1CCCC1
InChIKey: HHXIWWPZXCXBOI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.62, ALogP 5, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: LPENTUWRJDWCMV-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.6, ALogP 4.33, HBA 6, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cccc(CN5CCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: PAYCKCQHJYINLM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.61, ALogP 4.47, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cccc(CN5CCCCC5)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: FBNFOSFZHMHZQA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.67, ALogP 5.25, HBA 6, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(-c3cccc(CN(C)C)c3)cc2c1=O
InChIKey: HZEBTBXUOGILND-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.02, ALogP 4.97, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(-c3cccc(CN4CCC4)c3)cc2c1=O
InChIKey: XDZXOKQGNOTMCB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.03, ALogP 5.11, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O
InChIKey: UXLNAPIVZYVPGF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.08, ALogP 5.89, HBA 5, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): COc1ccccc1-c1nc2ccc(-c3cccc(CN4CCC4)c3)cc2c(=O)n1CC(=O)NC(C)C
InChIKey: DDSZRBDREGAUOT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.61, ALogP 4.47, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cc(CN(C)C)ccn4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: XFDUHSFGPFRFKM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.59, ALogP 3.72, HBA 7, HBD 1, PSA 89.35, QED 0.41
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cncc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: PFFOINSHWDPUFT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.59, ALogP 3.72, HBA 7, HBD 1, PSA 89.35, QED 0.41
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cccc(CN(C)C)n4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: XJMMTORGUXAPBN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.59, ALogP 3.72, HBA 7, HBD 1, PSA 89.35, QED 0.41
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccc(CN(C)C)o4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: SFGFBSKCGDDTHD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.56, ALogP 3.92, HBA 7, HBD 1, PSA 89.6, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccc(CN(C)C)s4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: PDTPCJSCJZWTRM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.63, ALogP 4.39, HBA 7, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4cc(CN(C)C)ccc4F)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: YTTCFMVSQHRZHC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.59, ALogP 4.46, HBA 6, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): COc1cc(-c2nc3ccc(-c4cccc(CN(C)C)c4)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIKey: WRZIZHSMSVOESG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.59, ALogP 4.46, HBA 6, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CC2)n1
InChIKey: VBZQILUNZIKERN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 273.31, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC[C@@H]2CCCO2)n1
InChIKey: CEASKHRUQMAIIZ-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.36, ALogP 2.56, HBA 5, HBD 1, PSA 56.27, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCc2ccccn2)n1
InChIKey: MPXRHJYBDOWDQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.36, ALogP 2.98, HBA 5, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Fc1cccc(-c2cncc(CNC3CCC3)n2)c1F
InChIKey: NYDKCLYBYBHYAW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.3, ALogP 3.06, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): Fc1cccc(-c2cncc(CNCC3CC3)n2)c1F
InChIKey: VRBSVCSTWKWOFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 275.3, ALogP 2.92, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Fc1cccc(-c2cncc(CNC3CC3)n2)c1F
InChIKey: IGUYCJAGPGUVLQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 2979 nM (pChEMBL 5.53000020980835)
Descriptors: MW 261.27, ALogP 2.67, HBA 3, HBD 1, PSA 37.81, QED 0.92
Compound (SMILES): COc1cccc(-c2cncc(CNCC3CC3)n2)c1F
InChIKey: SPFOJSBLGPNTCT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cccc(-c2cncc(CNC3CC3)n2)c1F
InChIKey: WHCICWBHRUWEDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.31, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.91
Compound (SMILES): N#Cc1cccc(-c2cncc(CNC3CCCC3)n2)c1
InChIKey: KFULYJVTXWMLFG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 278.36, ALogP 3.05, HBA 4, HBD 1, PSA 61.6, QED 0.93
Compound (SMILES): N#Cc1ccc(-c2cncc(CNC3CCCC3)n2)cc1
InChIKey: AGNOYBBQHUZVII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.36, ALogP 3.05, HBA 4, HBD 1, PSA 61.6, QED 0.93
Compound (SMILES): COc1ccc(-c2cncc(CNC3CCCC3)n2)c(OC)c1
InChIKey: MTJGBTGRJLZQTP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.4, ALogP 3.19, HBA 5, HBD 1, PSA 56.27, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(CNC3CCCC3)n2)c1
InChIKey: JKSUEUGCNBDVPZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.13, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
InChIKey: CKMRXGUDSNAKMN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cccc(CNC2CCCC2)c1
InChIKey: KSYYFCDUINESKT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 299.39, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc(F)ccc1-c1cccc(CNC2CCCC2)n1
InChIKey: BIHYIXDPXAATSU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cc(CNC2CCCC2)ccn1
InChIKey: JLVIGDFBOJCXJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCCC2)c1
InChIKey: HUYAYYNMFWAVOZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.4, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(C)C)c1
InChIKey: GVQRMCLPLPTJNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.34, ALogP 3.39, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(C2CCCN2)c1
InChIKey: VZBXSRQRMPXTGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 272.32, ALogP 3.32, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cc(F)ccc1-c1cncc(NCc2ccccc2)c1
InChIKey: SRJASQFQGYABJR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.36, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1cncc(NC2CCCOC2)c1
InChIKey: SZXFXYNPHQBHJH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1
InChIKey: JVJRXNFULOSTER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.34, ALogP 2.62, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1
InChIKey: XEKZQVZQOZRWEJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 337.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccc2)c1
InChIKey: RAXPLTCGWAHZCE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.37, ALogP 3.83, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)N2CCCC2)c1
InChIKey: GSZNDTFUTUMJGR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.38, ALogP 3.2, HBA 3, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)C2CCC2)c1
InChIKey: PZPUPNNUWKSLFK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.36, ALogP 3.31, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)N(C)C)c1
InChIKey: HTZCRYNMMLVGGD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 303.34, ALogP 2.67, HBA 3, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCCC(=O)NCc1cncc(-c2ccc(F)cc2OC)c1
InChIKey: OXVKXTQHPIGIBM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.35, ALogP 3.31, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)C2CC2)c1
InChIKey: HWSSZEHYQJYQQM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.33, ALogP 2.92, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCOC(=O)C(=O)NCc1cncc(-c2ccc(F)cc2OC)c1
InChIKey: UDQQZZDGPQKHNE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]CP101606 from NR2B in rat brain minus cerebellum membrane
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.33, ALogP 2.08, HBA 5, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(c1ccccc1)c1ccccc1
InChIKey: IJIHPPHWXPHTRG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 796.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.41, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccccc1
InChIKey: BDLKVZCRRROJRY-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(CCc1ccccc1)c1ccccc1
InChIKey: KZJQTCGYGSMOSC-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 350.46, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)c1ccccc1
InChIKey: FJVQALKRJDSNIH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)c1ccccc1
InChIKey: JZXJMFOSRNVGHQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: OJZRLJIPACRTSA-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: LIAJJEHSFRHBLC-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 302.42, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SRSDGJOKLMADHL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 316.45, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)N(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: QCTSRLYZXNHQPV-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 659.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)Cc1cccs1
InChIKey: CRWJHTMQXCFORB-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.49, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)Cc1cccs1
InChIKey: VRZIYMYSNOVVOK-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 362.52, ALogP 4.04, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCN(Cc1cccs1)C(=O)O[C@H]1CN2CCC1CC2
InChIKey: CZTMYBUHNDAZEH-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 322.47, ALogP 3.58, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)O[C@H]2CN3CCC2CC3)cc1
InChIKey: SNNFRAGGSGAUHH-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: DUVRCCCAGVFLMM-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.43, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1
InChIKey: URDXFKMXLZZTRI-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 372.42, ALogP 4.2, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIKey: WRQCVLFZYUVEBT-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.43, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1
InChIKey: UXZDMXYRRQJIBJ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.39, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: WTZBHTVFOKQBMQ-UEWQQYQFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 441.6, ALogP 5.68, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: PNWQOMABRMWDMF-LVKSKBLHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.62, ALogP 6.07, HBA 2, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OC
InChIKey: SZPLCMHNYFLJFM-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.27, ALogP 4.8, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC)c(CC=C(C)C)c1
InChIKey: JMEPHTGIVHBLLT-VQHVLOKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.33, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OC
InChIKey: AGFFJVKJDNJCRQ-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.33, ALogP 5.75, HBA 4, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OCC=C(C)C
InChIKey: HGRGDRCGJPPYMR-VQHVLOKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.42, ALogP 7.08, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2O)ccc1OC
InChIKey: PWZIVSXOSFHOFZ-FNORWQNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.3, ALogP 5.44, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(OC3CCCCO3)cc2OC)ccc1O
InChIKey: ZCPZTASRMQSNMO-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 501.42, ALogP 6.64, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): C=C(C)C(C)c1cc(C(=O)/C=C/c2cc(Br)c(OC3CCCCO3)cc2O)ccc1OC
InChIKey: LYOJJHXOAUWTNC-CSKARUKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 501.42, ALogP 6.64, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: SWPKMTGYQGHLJS-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 338.4, ALogP 4.68, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1
InChIKey: QCBXRMVDVAHCPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.56, ALogP 3.62, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: ZOAKYUHDXICZSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.46, ALogP 1.49, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(C)c4ccccc43)c2)c2ccccc21
InChIKey: YTDAKQDOQNZKKH-KKTFQPMKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 480.48, ALogP 1.91, HBA 6, HBD 2, PSA 123.54, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2)c1
InChIKey: UPYZASBTBDDQSW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.42, ALogP 3.33, HBA 4, HBD 3, PSA 99.66, QED 0.59
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)=O)cc2)C3=O)cc1
InChIKey: PFWIYUONBMYSJS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.44, ALogP 3.74, HBA 7, HBD 0, PSA 107.05, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3N/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)o2)ccc1Cl
InChIKey: IIUNGHSADDWJGI-SRVUVYNKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 581.33, ALogP 6.25, HBA 12, HBD 1, PSA 180.02, QED 0.12
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: RHOLQPRRMXHCGB-JTZQCBLNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 542.46, ALogP 2.51, HBA 12, HBD 2, PSA 206.12, QED 0.17
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LJXZDNQLJYUNRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.27, ALogP 1.68, HBA 5, HBD 2, PSA 113.7, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: YYYSAPYHFUIDIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.33, ALogP 2.63, HBA 4, HBD 3, PSA 90.79, QED 0.63
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: MYTZOUJVRPGAPY-VKAVYKQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.3, ALogP 1.71, HBA 5, HBD 1, PSA 104.91, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccccc32)cc1
InChIKey: SKLOWEVLEQCOIS-QYQHSDTDSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.34, ALogP 3.58, HBA 5, HBD 3, PSA 111.1, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc(N)cc3)c3ccccc32)cc1
InChIKey: IRJQKQHNCCGWKS-QYQHSDTDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.46, ALogP 2.7, HBA 5, HBD 3, PSA 116.89, QED 0.43
Compound (SMILES): O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccccc1
InChIKey: MVTKOSAZMXSOKZ-PYCFMQQDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.3, ALogP 2.22, HBA 5, HBD 1, PSA 74.24, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1
InChIKey: CIWYDKKMUPZLJH-NMWGTECJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.33, ALogP 2.23, HBA 6, HBD 1, PSA 83.47, QED 0.67