lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HGNWKQPVAXPRJA-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 575.54, ALogP 4.37, HBA 6, HBD 2, PSA 105.04, QED 0.45
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1
InChIKey: NFYFJJYDJMNIRR-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 591.54, ALogP 4.94, HBA 7, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: BONUNHZCNMSCGH-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 552.58, ALogP 4.58, HBA 7, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: FAEQDNJQJXKVTM-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 580.64, ALogP 5.32, HBA 7, HBD 2, PSA 110.61, QED 0.43
Compound (SMILES): CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: CGDYLVJZINGUBY-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 566.61, ALogP 4.67, HBA 7, HBD 3, PSA 121.61, QED 0.42
Compound (SMILES): CCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: OSEQHUYSRMIQBM-AUSIDOKSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 594.66, ALogP 5.71, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): CC(C)(OCC(F)(F)F)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: ULZAYOJPAFGWFB-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 648.63, ALogP 6.25, HBA 7, HBD 2, PSA 110.61, QED 0.32
Compound (SMILES): CCC(CC)(OC)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: JWXFYEPANAYTFG-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 608.69, ALogP 6.1, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC1(c2cnc3n2C[C@H](c2cccc(F)c2F)CC[C@H]3NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)CCCO1
InChIKey: CAMDENMMQUEDNW-OORMIDIWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 592.65, ALogP 5.46, HBA 7, HBD 2, PSA 110.61, QED 0.42
Compound (SMILES): C=C(CCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: YRRVMTFIZZROJG-NOZRDPDXSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.56, ALogP 7.96, HBA 0, HBD 0, PSA 0, QED 0.32
Compound (SMILES): C=C(CCCC)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ULCZFZIVPDSTMF-RSXGOPAZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.59, ALogP 8.35, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1cccc(OC)c1
InChIKey: GSQZECSUXIGWKE-UHSQPCAPSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.61, ALogP 8.32, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2C1CCCCC1
InChIKey: LLUBAJDYDAQGSK-IAPPQJPRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.63, ALogP 8.74, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCC)=C2c1ccccc1
InChIKey: DVTVKQOHHWJCDB-RSXGOPAZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.53, ALogP 7.53, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCCCC)=C2c1ccccc1
InChIKey: FFVLKCOQMYMTJW-DGPALRBDSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.63, ALogP 9.09, HBA 0, HBD 0, PSA 0, QED 0.35
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC([Si](C)(C)c1ccccc1)=C2c1ccccc1
InChIKey: OAJGZGYPDVPEPP-VIZCGCQYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.67
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: VCHOLINCACDFIH-PXJZQJOASA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.61, ALogP 8.7, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): C=C(c1ccccc1)[C@@]12CN(C)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: RVIUUYICERBOIG-XCZPVHLTSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.6, ALogP 7.08, HBA 1, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: IMHADFPYWUQVQI-LXQNXJGFSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: IMHADFPYWUQVQI-XEVVZDEMSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: BISTUQHMVLSHNR-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: BISTUQHMVLSHNR-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): C=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: QULCFEHAJUKZHR-LXQNXJGFSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.62, ALogP 7.86, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: LHKBRGMCBGRJDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 311.39, ALogP 1.76, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: KPRZSZGTEISOFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.47, ALogP 3.15, HBA 6, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): c1ccc(CNc2ccnc(N3CCN(C4CCCCC4)CC3)n2)cc1
InChIKey: ZVASSJWMNKVAED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.5, ALogP 3.54, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): CC(C)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: DXIZKICINDQMPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 2.62, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CC(C)C1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: OTYAHAOHVMALLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.45, ALogP 3.96, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIKey: MFCKRIRSBAZCHR-WBHUJUFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.47, ALogP 3.57, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: HOQOWBZOEYYDGE-JNAXZKDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.51, ALogP 4.3, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1
InChIKey: NSXJCOLJLZPHDA-MMQADKFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.56, ALogP 4.12, HBA 5, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: NQUGQFFOHDQSRF-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.56, ALogP 4.81, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: FRDUPITUKOIMGG-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): FC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: TWQQFRJQSQBQAP-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.56, ALogP 5.74, HBA 4, HBD 1, PSA 28.16, QED 0.66
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: MFIHHVASXXTULF-SNYIIPAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: JBJLFOBTINKHCK-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.57, ALogP 4.72, HBA 4, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: GDHHTYKFZFDQPE-YEEURNOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.63, ALogP 6.51, HBA 4, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: AWCPMZHAUCJKHX-UTOLSJPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.66, ALogP 6.38, HBA 4, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): COc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: OSVAZEJQBRMPNR-SCWLSEGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 473.69, ALogP 6.39, HBA 5, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Oc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: LBJQLPJWKUBKAZ-UTOLSJPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.66, ALogP 6.08, HBA 5, HBD 2, PSA 48.39, QED 0.49
Compound (SMILES): CCNC(=S)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: BRUZEIBVPXFMPA-WPSZSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.68, ALogP 5.07, HBA 4, HBD 2, PSA 40.19, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1
InChIKey: IAKCLNPXVSMCSV-IATMXGELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.62, ALogP 5.9, HBA 5, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1c2c(cc3sc(NN4CCNCC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: MKELRIOLGAXSOQ-UWUFEASWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.66, ALogP 4, HBA 6, HBD 2, PSA 43.43, QED 0.76
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: HXDNLAHUQMGSAY-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.59, ALogP 4.83, HBA 4, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GBATZJZSCXUUHJ-SNYIIPAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.6, ALogP 4.75, HBA 4, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: IIQBOCVWMALJKQ-UWUFEASWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.63, ALogP 5.14, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: ILPMYMMZQJHRNR-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: GNOWSJYOGJOBFL-SNYIIPAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: YGQWFAZFHVPQCH-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.54, ALogP 4.76, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: OXJYWXHMIBOPRA-DKZVUGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.55, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: LOHZCUIHMWMCRJ-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.57, ALogP 5.15, HBA 4, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: QXVVBMMIVRLWQN-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.6, ALogP 5.54, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: ITTKSQDJXLDVIA-DKZVUGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.57, ALogP 4.78, HBA 4, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: YHKUMVXEUWUPKX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 expressed in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccnc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: RTMVSNWOSRCPQS-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.03, ALogP 7.15, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(=O)[nH]c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: WILGRAFEWBXING-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 488.03, ALogP 6.44, HBA 4, HBD 2, PSA 67.01, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(N)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: YSWXCSZXSAXHDX-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.05, ALogP 6.73, HBA 5, HBD 2, PSA 73.06, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cc(C)cc(C)c4)cnc3cc2Cl)cn1
InChIKey: DJYFUVCIZAKTJT-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.06, ALogP 7.15, HBA 5, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(Cl)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: QCWLANQJEJNBMW-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.48, ALogP 7.8, HBA 4, HBD 1, PSA 47.04, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(F)nc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: ONAXVGKTABLQEW-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 490.02, ALogP 7.28, HBA 4, HBD 1, PSA 47.04, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccncc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: KXIDRPHEXRTZHO-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.03, ALogP 7.15, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: CSXILXCBKRUJQO-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 487.04, ALogP 7.46, HBA 4, HBD 2, PSA 54.38, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: WTUMVOSOUJOOEJ-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.04, ALogP 7.46, HBA 4, HBD 2, PSA 54.38, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(CO)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: OWRSMOOCLOGSNK-RUZDIDTESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.07, ALogP 7.24, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(C(N)=O)cc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: YCXJWROMAAKJOE-XMMPIXPASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 514.07, ALogP 6.85, HBA 4, HBD 2, PSA 77.24, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: VHCXIXPPJNYKTE-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 475.04, ALogP 6.48, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cnn(C)c4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIKey: VHCXIXPPJNYKTE-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.04, ALogP 6.48, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCCCN)c1
InChIKey: UDERHFYYVOINTD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 459.98, ALogP 5.67, HBA 4, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): Cn1cc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cccc(CO)c4)cnc3cc2Cl)cn1
InChIKey: VQEDLQGAGVLAFF-OAQYLSRUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.01, ALogP 5.36, HBA 6, HBD 2, PSA 72.2, QED 0.38
Compound (SMILES): OCc1cccc(-c2ccc3ncc(-c4cccc(CO)c4)c(OCC[C@H]4CCCCN4)c3c2)c1
InChIKey: OOTRQDZCGATELV-AREMUKBSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.6, ALogP 5.46, HBA 5, HBD 3, PSA 74.61, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2c(OCCC3CCCCN3)c3cc(-c4ccncn4)c(Cl)cc3[nH]c2=O)c1
InChIKey: YAWOHPIYLYGVRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor by GnRH
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 489.02, ALogP 5.83, HBA 5, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@H]2CCCCN2)c1
InChIKey: BMJFEESLJOXGMQ-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor by GnRH
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 516.05, ALogP 6.13, HBA 6, HBD 2, PSA 89.03, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C2=C(OCCC3CCCCN3)c3cc(-c4ccccc4)c(Cl)cc3NC2)c1
InChIKey: MRYYDCIBVWPZNW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP release after 40 mins by luminescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 473.06, ALogP 7.47, HBA 3, HBD 2, PSA 33.29, QED 0.39
Compound (SMILES): COC(=O)C1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: VTKPRVCZXTWBGK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 558.62, ALogP 3.29, HBA 10, HBD 0, PSA 101.05, QED 0.18
Compound (SMILES): COC(=O)C1CCCN1c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZPYVSJHCAZJNFY-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 572.64, ALogP 3.68, HBA 10, HBD 0, PSA 101.05, QED 0.17
Compound (SMILES): CCOC(=O)C1CCCN1c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: WAKPBUMRMRXORA-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.64, ALogP 3.68, HBA 10, HBD 0, PSA 101.05, QED 0.17
Compound (SMILES): CCOC(=O)C1CCCN1c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: GXXZIQXDQUBVOZ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 586.67, ALogP 4.07, HBA 10, HBD 0, PSA 101.05, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(N2CCCCC2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QSGTVAHDAWYJQX-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 514.61, ALogP 4.14, HBA 8, HBD 0, PSA 74.75, QED 0.27
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(N2CCCCC2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HXCCGHBDLFLVMF-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 528.63, ALogP 4.53, HBA 8, HBD 0, PSA 74.75, QED 0.25
Compound (SMILES): CCCCN(CCCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: KFOTXRAQAJBEAI-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 558.7, ALogP 5.55, HBA 8, HBD 0, PSA 74.75, QED 0.16
Compound (SMILES): CCCCN(CCCC)c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZTODKCMSBBQAAV-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 572.73, ALogP 5.95, HBA 8, HBD 0, PSA 74.75, QED 0.14
Compound (SMILES): CCCN(CCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: VAEVUAPULQFXPN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.65, ALogP 4.77, HBA 8, HBD 0, PSA 74.75, QED 0.2
Compound (SMILES): CCCN(CCC)c1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: QFHYHZSBJCDKBN-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 544.68, ALogP 5.16, HBA 8, HBD 0, PSA 74.75, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(N(C(C)C)C(C)C)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DFKYAMCREBDCQT-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.65, ALogP 4.77, HBA 8, HBD 0, PSA 74.75, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(N(C(C)C)C(C)C)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KLWWAEBDZAWVDG-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 544.68, ALogP 5.16, HBA 8, HBD 0, PSA 74.75, QED 0.2
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KJKXOLLAURFICD-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.57, ALogP 4.82, HBA 7, HBD 0, PSA 71.51, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MPZOZUFDMJOYNI-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.6, ALogP 5.21, HBA 7, HBD 0, PSA 71.51, QED 0.21
Compound (SMILES): CCCCc1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: ZCSSAOCEDVMKIE-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.58, ALogP 4.49, HBA 7, HBD 0, PSA 71.51, QED 0.26
Compound (SMILES): CCCCc1cn(CCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.[Br-]
InChIKey: FJTDJGYJNSKILZ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum Butyrylcholinesterase
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.61, ALogP 4.88, HBA 7, HBD 0, PSA 71.51, QED 0.23
Compound (SMILES): CCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: YQATZRMIXKASMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 311.43, ALogP 2.62, HBA 5, HBD 1, PSA 44.29, QED 0.89
Compound (SMILES): OCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: CUGXMTJHVZYBSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.41, ALogP 1.2, HBA 6, HBD 2, PSA 64.52, QED 0.84
Compound (SMILES): COCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: ZXXFOYDADMGDJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 327.43, ALogP 1.86, HBA 6, HBD 1, PSA 53.52, QED 0.84
Compound (SMILES): Clc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: KVNDUVHFPYTHQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.92, ALogP 4.06, HBA 5, HBD 1, PSA 44.29, QED 0.68
Compound (SMILES): Brc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: QZRDIODKZJHURZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 438.37, ALogP 4.17, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Fc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: NUSMQVRRUHDWOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 377.47, ALogP 3.55, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1
InChIKey: DJGMYIDYBQPJKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 427.47, ALogP 4.43, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): c1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: GLHVTNXLNWGCPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 373.5, ALogP 4.17, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): [O-][S+]1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: QBYNDZKVDJVDOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.4, ALogP 1.66, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): O=S1(=O)CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIKey: YTXUYRIMCMYXHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.4, ALogP 1.32, HBA 6, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): c1ccc(CNc2ccnc(N3CCNCC3)n2)cc1
InChIKey: UCTDIIVSAPSFRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 53.08, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCCc3ccccc3)n2)CC1
InChIKey: SHYYTTZAHBJKBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.42, ALogP 1.8, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NWKKJIKRNYNBQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.45, ALogP 4.48, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccccc2)c1)c1c[nH]cn1
InChIKey: MSYJBDGOMUPKGB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(C(O)(c3c[nH]cn3)C(C)C)c2)cc1
InChIKey: OVYVQHHATBRNQF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75