lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: WUJYPVNMPHGXKX-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.65, ALogP 5.66, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3n2)[nH]1
InChIKey: SELGXBNMBHOLEF-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.64, ALogP 5.05, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: AWLKTPCDUJZYFJ-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.56, ALogP 3.28, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N5CCCC5=O)CC4)nc3cc2Cl)CC1
InChIKey: IKTSAJDKFAUOAJ-WVQHILGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.09, ALogP 4.77, HBA 5, HBD 1, PSA 55.47, QED 0.67
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](C(=O)NC)CC4)nc3cc2Cl)CC1
InChIKey: DJYBISQALHOGEU-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.05, ALogP 4.15, HBA 5, HBD 2, PSA 64.26, QED 0.72
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](S(C)(=O)=O)CC4)nc3cc2Cl)CC1
InChIKey: RIQBOXPEDVGJOO-WEHONNDLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 471.09, ALogP 4.2, HBA 6, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnn(C)n5)CC4)nc3cc2Cl)CC1
InChIKey: RZCBOZFAZHVGKU-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): CC(NS(=O)(=O)Cc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: JVWCWIHXINYHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.98, ALogP 5.05, HBA 3, HBD 1, PSA 69.96, QED 0.53
Compound (SMILES): CC(NS(=O)(=O)C(C)(C)C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YHSVWWIRWSQOCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.96, ALogP 4.64, HBA 3, HBD 1, PSA 69.96, QED 0.76
Compound (SMILES): CC(NS(C)(=O)=O)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: AGGRDHRJDWHWOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.88, ALogP 3.48, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): O=C(O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: BKXXNYSAKGLZLY-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.55, ALogP 5.19, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CN1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: SPCIJCNDEMGWBQ-YADHBBJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.57, ALogP 4.37, HBA 4, HBD 3, PSA 98.32, QED 0.4
Compound (SMILES): CN1CC[C@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: SPCIJCNDEMGWBQ-VXKWHMMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.57, ALogP 4.37, HBA 4, HBD 3, PSA 98.32, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: NQPRKQZBLIIAFL-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.56, ALogP 3.7, HBA 4, HBD 3, PSA 115.39, QED 0.39
Compound (SMILES): CC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QVIHYKVCLQHDII-SXSDINLZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 556.87, ALogP 9.26, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZGDXOVFZQCZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.53, ALogP 3.08, HBA 3, HBD 3, PSA 108.93, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VNIVOHLQTOOUNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): c1ccc(-n2cccn2)c([C@@H]2Cc3nccn3C2)c1
InChIKey: IPPGENORPYHMGX-GFCCVEGCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 250.31, ALogP 2.41, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: FKMTZJPWARGCCN-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.45, ALogP 3.26, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: FQZYLYAFBBAGRL-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.4, ALogP 1.31, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1
InChIKey: PIDATBLWKGYAEW-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 317.39, ALogP 3.25, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2cncnc2)c1
InChIKey: LOWJTSZIULCLQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1
InChIKey: VQAGIJGIBIOPGW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DVPZNDPOWUEVAP-UKSTWOGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.84, ALogP -0.87, HBA 10, HBD 4, PSA 148.57, QED 0.37
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTDBNJKMVASAKC-LNNUBQDUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP -1.22, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: FQWZTIDTWFNEQD-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.65, ALogP 3.8, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: ZZLSYACKYTYUGI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.61, ALogP 4.04, HBA 5, HBD 2, PSA 113.01, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O)CC1
InChIKey: JBRUWWLFDQFJLX-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 492.57, ALogP 3.87, HBA 5, HBD 2, PSA 113.01, QED 0.63
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: ZATLZAYAHAWNSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.46, ALogP 4.04, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: UKRJUUUJFSJSEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.51, ALogP 2.18, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-RUCARUNLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIKey: VBFDXISBVLMYKY-UWUNEBHHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 375.47, ALogP 3.75, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3c(Cl)ccc(Cl)c32)c1
InChIKey: NPOMIKJMXRXVAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.17, ALogP 3.73, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)c1
InChIKey: MPWSPRAQUFVMBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1
InChIKey: YPCGRVYMABSMOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 242.28, ALogP 2.86, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: QTHCZDUXHPLQRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.35, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(C#N)c3)cc2)n1
InChIKey: VBCHNUOZQFDEIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)n1
InChIKey: IVAREHJIGRSXHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.8, ALogP 4.96, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(F)c2)n1
InChIKey: RPGWGTLMQJSDOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 248.23, ALogP 2.92, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(F)c(F)c2)n1
InChIKey: FBBHBWKXALNSTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.23, ALogP 2.92, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: QMYLVINSXJQURM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnnn5C)CC4)nc3cc2Cl)CC1
InChIKey: DLGAGPFJWVXJOR-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 475.07, ALogP 4.09, HBA 8, HBD 1, PSA 78.76, QED 0.6
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nc(C)no5)CC4)nc3cc2Cl)CC1
InChIKey: FCVWUDUFOJNPPC-QXONSOMPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 475.06, ALogP 5.26, HBA 7, HBD 1, PSA 74.08, QED 0.54
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnco5)CC4)nc3cc2Cl)CC1
InChIKey: HGKNLNTUOBXSNA-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.04, ALogP 4.95, HBA 7, HBD 1, PSA 74.08, QED 0.58
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](c5nnc(C)o5)CC4)nc3cc2Cl)CC1
InChIKey: HQWTVKFLZGDJRG-QXONSOMPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.06, ALogP 5.26, HBA 7, HBD 1, PSA 74.08, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: COBHXZIKLYWMLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.43, ALogP 2.98, HBA 6, HBD 2, PSA 98.12, QED 0.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: XOGGWMKIGUYGPC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.42, ALogP 3.12, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CC(C)(C)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AGUKQCZHXHAYCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.88, ALogP 6.93, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1
InChIKey: OLNLBOUAKHUUNL-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.59, ALogP 4.76, HBA 4, HBD 3, PSA 98.32, QED 0.38
Compound (SMILES): O=C(O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UIOMKOAGIVIELB-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.58, ALogP 5.19, HBA 6, HBD 3, PSA 155.29, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: QZLKZEZKQRUHEU-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.66, ALogP 5.86, HBA 4, HBD 4, PSA 125.89, QED 0.15
Compound (SMILES): CCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: KIDOBMMMKSKFJX-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 565.72, ALogP 6.51, HBA 4, HBD 4, PSA 111.9, QED 0.12
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NC(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: ZNAZQUYWDDAWFB-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 579.75, ALogP 6.9, HBA 4, HBD 4, PSA 111.9, QED 0.11
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NCc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: VJAQYZOMKCYYOO-DHUJRADRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 627.79, ALogP 7.7, HBA 4, HBD 4, PSA 111.9, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: SNLVALRLYKSWGX-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 613.76, ALogP 8.02, HBA 4, HBD 4, PSA 111.9, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)N(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: MJYVGQWOUBVXNO-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.72, ALogP 6.47, HBA 4, HBD 3, PSA 103.11, QED 0.15
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3nncs3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: OCFUVXOXLXSFDQ-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 621.77, ALogP 6.87, HBA 7, HBD 4, PSA 137.68, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: FUYKTGZBVQBGSK-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged HDAC1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.78, ALogP 7.6, HBA 5, HBD 5, PSA 137.92, QED 0.07
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(F)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OETVVGBMHOOXEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(F)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBXBBHXUSQPMDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RYGGOOLZVZYLTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWCNJBJALAVNNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Fc1cccc(-c2cncnc2)c1C1Cc2nccn2C1
InChIKey: MXXSIQQCMWZCJR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 280.31, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ncco2)c1
InChIKey: BFDKAMOCQFIESP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(-c2ncco2)c(C2Cc3nccn3C2)c1
InChIKey: NOCWBSIDJYRURZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.28, ALogP 3.02, HBA 4, HBD 0, PSA 43.85, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-c2ccn[nH]2)c1
InChIKey: BXJSKCZBNVAQEJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.3, ALogP 2.75, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): Fc1ccc(-c2ccn[nH]2)c(C2Cc3nccn3C2)c1
InChIKey: FRRVMSCOMUYFGM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 268.3, ALogP 2.75, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): Fc1ccc(-n2cccn2)c(C2Cc3nccn3C2)c1
InChIKey: JODPZPWJZRBJSA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 268.3, ALogP 2.55, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): Fc1ccc(C2Cc3nccn3C2)c(-n2cccn2)c1
InChIKey: PUGMNVJZHKJJKF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 268.3, ALogP 2.55, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc(-c2ccccc2)cs1)NO
InChIKey: BDTAPZUZFJRPNM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.44, ALogP 3.59, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
InChIKey: DRRQFLRBTKPRMM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.46, ALogP 3.18, HBA 6, HBD 4, PSA 117.34, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)NO
InChIKey: MIYLHRAVWYBTPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.42, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: VETFNWHZDHZTFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.43, ALogP 3.27, HBA 7, HBD 3, PSA 117.35, QED 0.31
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1
InChIKey: VEZHOKIXUARAOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 401.45, ALogP 2.85, HBA 8, HBD 4, PSA 143.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: QMVNJTOFWDRCOS-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.63, ALogP 4.13, HBA 6, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)o2)C(=O)O)CC1
InChIKey: ODFVFJFBRZDWIG-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.54, ALogP 4.34, HBA 6, HBD 2, PSA 126.15, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(F)c(F)c3)o2)C(=O)O)CC1
InChIKey: XQOVFBQWUQFERK-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.52, ALogP 3.6, HBA 6, HBD 2, PSA 126.15, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)o2)C(=O)O)CC1
InChIKey: LMPLLQMOSWHDKU-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.55, ALogP 3.05, HBA 8, HBD 2, PSA 144.61, QED 0.6
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: VBFFANNJTGEFOZ-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1045.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QSHDFCXFNKEAEC-BTLZBZFISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1031.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FMTFMWIPJWCITH-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1121.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GYCUZIHFIHIAHM-UVTBRFMXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1107.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ORQINEDWOQZNMO-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1155.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LOAJDYBYHAIVSP-UVTBRFMXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1141.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OOUIFVDOTISXSC-LBADJZPHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WYVQICYWEBAXRA-LIAWXVJMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1157.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: MVJFCZXJQXNACR-LBADJZPHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1171.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: MVVHNWQIPALKMV-LIAWXVJMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1157.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HIENMXAWDRUYEL-KDXYNCTASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1166.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: CUBOCDCCFAMMME-UVTBRFMXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1152.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GHDRCRPYONKAQM-XJIZABAQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1133.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IBBGPQQEXWOPBF-QPBVPUHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1119.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: KXOUSQMYOTXSID-CUBAGAGOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1102.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: XNCVUKDKMATEGT-CEIXKLMOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1088.37
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-RHDGDCLCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-GLRZTSSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: OPPBIMDPCPZQQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.25, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2C(F)(F)F)c2ccc(F)cc21
InChIKey: FHHVMNIPMGSCCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.25, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIKey: QLYLKQJDCWBWGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.25, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(-c3cccnc3)c2)n1
InChIKey: RTRROTRFZHAFJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 307.33, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(F)cc(C(=O)Nc2cccc(C)n2)c1
InChIKey: HAZOEYGUJUIUQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2cc(F)cc(-c3ccccc3C)c2)n1
InChIKey: CJCKZKHIPRLAKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.37, ALogP 4.76, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(F)c2)n1
InChIKey: BTOSORCOSTXHOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.33, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(Cl)c2)n1
InChIKey: QTJUMINQZYTSHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC(F)(F)CBr
InChIKey: OBRUELXISPBTRI-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 481.32, ALogP 2.05, HBA 5, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: NJXLWRJQLADOSG-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.42, ALogP 1.2, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): C=CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: GIUGBCHQBCYCTJ-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.45, ALogP 1.59, HBA 5, HBD 0, PSA 83.99, QED 0.53
Compound (SMILES): C=CCCCCCCCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: VMHZRSKJCWWRNQ-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.64, ALogP 4.32, HBA 5, HBD 0, PSA 83.99, QED 0.23