lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XUMWSIBVXUHJKM-NGXXPKEMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2262.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2221.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(SC#N)cc2-c2ccc(F)cc2)cc1
InChIKey: YSDXJYVHLQVWIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat basophilic leukemia 5-lipoxygenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.45, ALogP 4.46, HBA 4, HBD 1, PSA 73.72, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1
InChIKey: SMUGAZNLKPFBSB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 348.49, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): OCCN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: LYENTQSFLVZYRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.27, ALogP 2.32, HBA 7, HBD 3, PSA 94.4, QED 0.56
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCCc4ccccc43)CC1)C(=O)C2
InChIKey: FNKXXRGICBRBQT-JKSFWZLDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.6, ALogP 4.08, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccnc(F)c3)ccc2c1=O
InChIKey: POTQROHQFKCLJS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.8, ALogP 3.65, HBA 5, HBD 2, PSA 98.21, QED 0.5
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=CC4CCCCC43)CC1)[C@H](O)C2
InChIKey: YOOZACONZOWRFD-FUEMEWLOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.62, ALogP 3.96, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: MHVQZSQFNIXABK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.28, ALogP 5.36, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: NKSFOSSJRPSBQP-KSKJWURPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2301.65
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)O)[C@H](C)CC
InChIKey: HYEQVAADMZTYFM-QXALLVAHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2241.59
Compound (SMILES): CCCCCCCCCCCCc1cc(C2(C(=O)Nc3c(OC)cc(OC)cc3OC)CCCC2)no1
InChIKey: HRJCIJYBZMOUED-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.71, ALogP 7.61, HBA 6, HBD 1, PSA 82.82, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2ccc(F)cc2F)c2ccccc2)no1
InChIKey: ANRLHVHTJNGXHQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.62, ALogP 8.19, HBA 3, HBD 1, PSA 55.13, QED 0.22
Compound (SMILES): CN(CC(O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: VHMBNNHFFIJPIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.27, ALogP 2.32, HBA 7, HBD 3, PSA 94.4, QED 0.58
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(F)cc1
InChIKey: BZLNEMCQBXUFCZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.4, ALogP 2.12, HBA 5, HBD 1, PSA 91.75, QED 0.77
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccccc1
InChIKey: BZLDTPSEBXTDQG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 1, PSA 91.75, QED 0.79
Compound (SMILES): O=C1NCCN(c2cccc(F)c2)N1
InChIKey: APKSPMANMOXMJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 195.2, ALogP 0.86, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCOc1ccc(OC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: IRAOFXWBNLBCSG-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 314.34, ALogP 3.4, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): O[C@@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CCOc1nsnc1OC1CN2CCC1CC2
InChIKey: ZDIGSPWEOMQNHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.34, ALogP 1.41, HBA 6, HBD 0, PSA 47.48, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2O)C3(C)C)CC1
InChIKey: LMHQMJCUYXWZDL-CUCYTBIASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 3.57, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): CC1C(=O)[C@]2(CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)CCC1C2(C)C
InChIKey: ZIKSQYXDYRQMMQ-VWLBVBLESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.58, ALogP 4.02, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-KTCLZCMPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CCCCC2)C1
InChIKey: MLDYMEJISXMZNT-CPJSRVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 600.74, ALogP 1.84, HBA 6, HBD 5, PSA 185.99, QED 0.19
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)Cc2ccccc2)C1
InChIKey: ZWJYDBRLGHLMKT-NVQXNPDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 608.72, ALogP 1.71, HBA 6, HBD 5, PSA 185.99, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: ASIBWWHGDICUFM-IVDQXPDGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: RWGRPWCYRDDWCZ-IVDQXPDGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 808.04, ALogP 3.47, HBA 7, HBD 4, PSA 174.25, QED 0.23
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: FWBXLUTVLNUHQO-QYVXQROWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 755.92, ALogP 2.09, HBA 7, HBD 5, PSA 192.7, QED 0.24
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1
InChIKey: POUYTKVLGZKQOZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.71, ALogP 7.93, HBA 6, HBD 1, PSA 82.82, QED 0.17
Compound (SMILES): COc1ccc(C)cc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WNDLQQXRJMXOCK-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: IPVGULVLTUJMGW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.46, ALogP 7.02, HBA 4, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): CCCCOc1nsnc1OCC[N+](C)(C)C
InChIKey: MZNRMEAZCCEEHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 260.38, ALogP 1.8, HBA 5, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): CCCCOc1nsnc1OC1CNC1
InChIKey: HDJWOXFOVDRNKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 229.3, ALogP 1.07, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)On1c(-c2ccccc2F)cc(=O)c2cc3c(cc21)OCO3
InChIKey: MUQZLHXNHLNLRH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.38, ALogP 3.54, HBA 6, HBD 0, PSA 66.76, QED 0.68
Compound (SMILES): O=C(O)c1cn(-c2ccc(O)cc2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: IFOPCUOESKGTRN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.35, ALogP 3.46, HBA 5, HBD 2, PSA 92.42, QED 0.59
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CXLUJABNBRGRAX-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.37, ALogP 2.86, HBA 5, HBD 2, PSA 98.21, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCCN2C1=O
InChIKey: VQWHMNAKGFPWDQ-OHPUHXNZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 714.91, ALogP 2.55, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)N(C)C1=O
InChIKey: UYAQQYSGQBVHCQ-PYJUVQNSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 714.91, ALogP 2.55, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3cccnc3)ccc2c1=O
InChIKey: ZSTIQGBZJXATQJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): CCSc1nsnc1OC1CN2CCC1CC2
InChIKey: HMFZAYNGSNJLEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CCC(C[C@H]2O)C3(C)C)CC1
InChIKey: LMHQMJCUYXWZDL-QMFJJHEJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 3.57, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): C[C@@H]1C2CC[C@@](CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)([C@H]1O)C2(C)C
InChIKey: WDCPKDGQHJWMLP-LYDGSDNNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.6, ALogP 3.81, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): C[C@H]1C2CC[C@@](CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)([C@@H]1O)C2(C)C
InChIKey: WDCPKDGQHJWMLP-UMAUPIHHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.6, ALogP 3.81, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1
InChIKey: QENYREVCVOGEQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 424.31, ALogP 4.23, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](O)C2
InChIKey: RBJXKPAXHWNJDC-JSNZXPNTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.59, ALogP 3.48, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1
InChIKey: BPPNPBQJRWCUDE-RJADORODSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 586.72, ALogP 1.31, HBA 6, HBD 5, PSA 185.99, QED 0.21
Compound (SMILES): N=C(N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)O)CC2)C1
InChIKey: NQOHHJZMUHGHGS-IMMUGOHXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.69, ALogP 0.92, HBA 6, HBD 5, PSA 185.99, QED 0.22
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C)CC2)c2ccccc2)cc1
InChIKey: ZREUYGHIRGMBCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 362.52, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(O)COc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: HJDHJXKDDONHRM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.49, ALogP 6.81, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1ccc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: HOXVMIIDYPVTNI-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 268.31, ALogP 3.61, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O[C@H](CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: LVXYAFNPMXCRJI-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.42, ALogP 2.86, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): CCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: JLXUKRSLRGEIPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 299.47, ALogP 2.9, HBA 6, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: BFCWFQDCHYZMHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3cccnn3)ccc2c1=O
InChIKey: PWFLXMHXXMDHPB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.8, ALogP 2.91, HBA 6, HBD 2, PSA 111.1, QED 0.56
Compound (SMILES): CCOC(=O)COc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIKey: DSKBZKUYAJMOEW-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.35, ALogP 3.71, HBA 6, HBD 0, PSA 66.88, QED 0.64
Compound (SMILES): CCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: NDVIKBDXCVASBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 297.42, ALogP 2.58, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: YSEQRLSBTQYPQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): O=C(O)CCCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: RXLLZZVKOZGWDX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.05, ALogP 5.42, HBA 4, HBD 2, PSA 96.36, QED 0.31
Compound (SMILES): CN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CWGSMPMUFUDPTQ-JXFKEZNVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.62, ALogP 0.14, HBA 6, HBD 5, PSA 185.99, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BJKPGURDHQQYOX-QGTLAHJGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 2983.39
Compound (SMILES): CC1(C)C2CC[C@@]1(CC(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: QZKDOLFDPNDPMR-VCUSLETLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.5, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1.O=C(O)C(=O)O
InChIKey: LKHLKPHMIBEXST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): OC(COc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1)C(F)(F)F
InChIKey: FLEYCLDNGGOMOJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.45, ALogP 5.71, HBA 5, HBD 2, PSA 62.16, QED 0.34
Compound (SMILES): CCCCOc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: MLLIZPHLWSHASJ-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.36, ALogP 3.88, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): CCOC(=O)CCCOc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIKey: SXJPAUFFSLFCNK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 397.4, ALogP 4.49, HBA 6, HBD 0, PSA 66.88, QED 0.43
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3Cl)ccc2c1=O
InChIKey: XSQLNMFYTBVBOK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.26, ALogP 4.16, HBA 5, HBD 2, PSA 98.21, QED 0.51
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): O=C(O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: OXTRWYUMANEPHR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.02, ALogP 5.03, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): CN1CC2(CCN([C@@H]3CN(Cc4ccc(F)cc4)CC[C@H]3O)CC2)c2ccccc21
InChIKey: GJLOLLQLAAFWTO-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.55, ALogP 3.24, HBA 4, HBD 1, PSA 29.95, QED 0.84
Compound (SMILES): O=C(O)CCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: HQAGYVZFEKMBFE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.99, ALogP 4.64, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: NUPJOHLAKYWZHZ-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.03, ALogP 5.33, HBA 4, HBD 2, PSA 96.36, QED 0.33
Compound (SMILES): CN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: FXWAFRDJXXFRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 374.24, ALogP 2.96, HBA 6, HBD 2, PSA 74.17, QED 0.72
Compound (SMILES): O=C1CCCCC1CC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: YOQYDNBBKQQINO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(F)c2)c1
InChIKey: JYFRODDXKUSBOM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.32, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): OCCN(CCO)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: WCVWPEWJCFWBAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.36, ALogP 2.62, HBA 8, HBD 4, PSA 106.43, QED 0.32
Compound (SMILES): OCCN(CCO)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: NOLLIFGERWLBPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 447.34, ALogP 2.23, HBA 8, HBD 4, PSA 106.43, QED 0.38
Compound (SMILES): CCc1cnc(CSc2cnc(NC(C)=O)s2)o1
InChIKey: NRCIGJZLDFFIDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of tyrosine kinase EMT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.94, HBA 6, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: AYGIPDNOMKZKGS-KDPLRFIXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 754.97, ALogP 3.47, HBA 6, HBD 2, PSA 139.44, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: HFROYAFEOGMZJD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.33, ALogP 4.2, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC2CCc3ccccc32)cc1
InChIKey: YOOBNVWDKHQUEW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIKey: QDFJWQQNNXWJLH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.53, ALogP 3.53, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: DLMIXKIRUDXSFI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.5, ALogP 3.28, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)C2
InChIKey: RUAKAZIVMTZJIV-IQHZPMLTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.63, ALogP 4.79, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2O)C3(C)C)CC1
InChIKey: RWSAAPRZBRTHQG-CUCYTBIASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 3.57, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)C(c3ccccc3)C1)C(=O)C2
InChIKey: WIVGUQZLSVDYBV-UWSKJBMKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 475.65, ALogP 5.17, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-JSNZXPNTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BPGXUIVWLQTVLZ-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: 50% displacement of specifically bound [3H]NPY2 from rat brain membranes.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 4254.7
Compound (SMILES): CCCCOc1nonc1OC1CN2CCC1CC2
InChIKey: ZOGBYEPTUKDMKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.33, ALogP 1.72, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): CSCCc1nsnc1OC1CN2CCC1CC2
InChIKey: IJUQQMJVLSOUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 285.44, ALogP 1.92, HBA 6, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): CCSCc1nsnc1OC1CN2CCC1CC2
InChIKey: LCBJFWRCLSYXCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 285.44, ALogP 2.26, HBA 6, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: SNUQMXKAXHLIOE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.33, ALogP 4.2, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: OTYXVEUYHMHPRE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.33, ALogP 4.2, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: NHHPAFWNVLQZIV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 3.44, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: NGZZNYDMMUHLOO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)c(I)c1OC
InChIKey: XVNXOBPQNUKIJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.15, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.48
Compound (SMILES): Fc1ccc(OCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: ATMFLXSIVRKSTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.4, ALogP 4.13, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)c1
InChIKey: LXURPPOZXNGGAE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: LOBYPNWGIZCTTC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 341.48, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(OC)ccc1I
InChIKey: WHSROPHBVONSGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=C(c4ccccc4)c4ccccc43)CC1)C(=O)C2
InChIKey: ZMZIELBWSYWKMY-OLVCOQPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.65, ALogP 5.19, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1-c1ccccc13)C(=O)C2
InChIKey: SAPTTXKTAFFIET-MLARANPPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.62, ALogP 4.77, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC1CN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CCC12C=Cc1ccccc12
InChIKey: MKYSQFPCLREISL-OOBWUBEHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.58, ALogP 4.02, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(NCCCN4CCN(C)CC4)ncc23)c1
InChIKey: ZSWVFFAVTCICJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 391.52, ALogP 3.13, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(F)cc43)CC1)[C@@H](O)C2
InChIKey: NFAGEMWHQMZYBN-FKJIFBSGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.56, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(-c5ccccc5)cc43)CC1)C(=O)C2
InChIKey: IGYPYMFZJBOORK-HOINCLMKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.65, ALogP 5.44, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): Cc1cccc2c1C1(C=C2)CCN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CC1
InChIKey: SWFQTCOREPWUNL-JKSFWZLDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.58, ALogP 4.08, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(CC2)c2ccccc2-c2ccccc23)cc1
InChIKey: JTSRWYHQRGEWOG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 4.75, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)(c3ccccc3)CC2)cc1
InChIKey: CZLGWQNCMKBTFW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 4.77, HBA 2, HBD 0, PSA 37.38, QED 0.64