lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1
InChIKey: NZHBOZROXDLINW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2N(C)c2ccc3[nH]ccc3c2)cc1OC
InChIKey: CVSDICVDRQROSJ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.44, ALogP 4.89, HBA 5, HBD 1, PSA 74.17, QED 0.53
Compound (SMILES): O=c1[nH]c2cc(F)ccc2cc1O
InChIKey: DIUYMCVADDVTRZ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: KJYFFRNQSIBKHB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.55, ALogP 5.63, HBA 5, HBD 2, PSA 76.97, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIKey: IFPLUMSPGLKAOT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.62, ALogP 4.14, HBA 7, HBD 3, PSA 100.44, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCC(N4CCCC4)CC3)cc2)ccc2[nH]ccc12
InChIKey: FLWBAZOREVFEAD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.68, ALogP 6.09, HBA 6, HBD 2, PSA 80.21, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2F)c2c(Cl)cccc21
InChIKey: DHTZABNLHNWPEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 368.59, ALogP 3.97, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nc2)n1
InChIKey: SJCQCBNYZNABCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 289.34, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)nc2)n1
InChIKey: KPQQVSZUIBYUBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCC1CO1
InChIKey: HERMWEDKDQDOTD-XJDOXCRVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492.64, ALogP 3.54, HBA 6, HBD 0, PSA 96.52, QED 0.22
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C2CO2)cc1
InChIKey: AEVFCJHPCHDXDJ-PBVYKCSPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.52, ALogP 2.29, HBA 6, HBD 0, PSA 96.52, QED 0.47
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)CO)cc1
InChIKey: DPNDRYUDIJORHR-DIMJTDRSSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.53, ALogP 2.22, HBA 6, HBD 1, PSA 104.22, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC2CO2)cc1
InChIKey: ULPLTJMGFAFYSR-KKFHFHRHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 486.55, ALogP 1.99, HBA 7, HBD 0, PSA 105.75, QED 0.39
Compound (SMILES): Cc1c(CNC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XZEWWPFRVAGHEH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.76, ALogP 6.31, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): Cc1cncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)c1
InChIKey: ATNVLHUUAGRLAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.91, ALogP 4.63, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1OC
InChIKey: JWTNYYVEXFBGQI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.44, ALogP 5.17, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): CCc1c(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)ccc2[nH]ccc12
InChIKey: UHVOJNPWRWKQSP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.47, ALogP 5.42, HBA 5, HBD 2, PSA 82.96, QED 0.45
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cc3cc[nH]c3cc2C)cc1OC
InChIKey: ZEGIXAPFKAAIOT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.44, ALogP 5.17, HBA 5, HBD 2, PSA 82.96, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCNCCN(C)C)cc2)ccc2[nH]ccc12
InChIKey: ZRTHIYZKVPIBMW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.58, ALogP 4.68, HBA 6, HBD 3, PSA 89, QED 0.3
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: REVNTLJVVFYWNE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.62, ALogP 5.17, HBA 6, HBD 2, PSA 80.21, QED 0.34
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1
InChIKey: ZPKBYERIJJCKAI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3)cc2)CC1
InChIKey: VYIMDEHSEMUAKI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by IMAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc(Cl)cc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: BABOXQWWOWUXJX-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: XDKICXYZMQHSCW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.33, ALogP 4.67, HBA 7, HBD 2, PSA 99.65, QED 0.42
Compound (SMILES): CN(CCCC1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: ZDWRWVXWVHMQNH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.57, ALogP 5.61, HBA 4, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1ccnn1
InChIKey: SYXYFNLGUUQTIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.55, ALogP 3.52, HBA 6, HBD 0, PSA 63.49, QED 0.52
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cncn1
InChIKey: XXEDWUDQENPOIM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.55, ALogP 3.52, HBA 6, HBD 0, PSA 63.49, QED 0.52
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)n1cnnn1
InChIKey: KWXOIRHBFJEXMD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.54, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.52
Compound (SMILES): CC(C)c1onc(COc2cc(Cl)ccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: HDFHVAMJJAEJFK-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)c(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: PJLXHCLLQIUBGP-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2cc(Cl)cc(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CIXHUVHQDORPDN-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.87, ALogP 8.78, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: VCBYDBJSZPKARR-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.21, ALogP -2.28, HBA 7, HBD 5, PSA 162.08, QED 0.39
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)C4CCOCC4)CC3)s2)cc1
InChIKey: VHHYCDSHISCLLA-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.67, ALogP 3.21, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1
InChIKey: DMIORTQLUPECMV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 564.71, ALogP 3.56, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: SNWCXQPNOQQJPW-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.68, ALogP 3.26, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1
InChIKey: WSJXJUJAODDAGQ-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 564.71, ALogP 3.65, HBA 7, HBD 2, PSA 130.08, QED 0.38
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12
InChIKey: XONPZWREUKIQIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.39, ALogP 2.07, HBA 6, HBD 1, PSA 65.35, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(F)cc2cc1O
InChIKey: XMEDGBPWEVERPL-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2cccc(F)c2cc1O
InChIKey: VKCGMOFYQAEVCP-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 179.15, ALogP 1.37, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2cc1O
InChIKey: VGEABQRORWAAST-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 43400 nM (pChEMBL 4.36299991607666)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2cc1O
InChIKey: ULWQHHHSTMVRFZ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1O
InChIKey: PVOGDSMDLVGPKP-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): Cc1cccc2cc(O)c(=O)[nH]c12
InChIKey: CZSLHINQRSDCPZ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccc2cc(O)c(=O)[nH]c2c1
InChIKey: BAUHXXRSZJRUOO-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1cccc2[nH]c(=O)c(O)cc12
InChIKey: NRNHMRFPCJTZAW-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LVFZKDWFNZONNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 405.25, ALogP 4.21, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1ccccc1CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIKey: BLFLCAHRUVIFSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.28, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2F)c2ccc(OC(F)(F)F)cc21
InChIKey: MMWSXSYLWVHUFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.14, ALogP 4.22, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human muscarinic M3 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)[C@H](C)C1
InChIKey: NDISOCGETLUCIC-GFCCVEGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.96, ALogP 4.64, HBA 4, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1
InChIKey: QWGGGPZPGZEDSN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.6, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O
InChIKey: XFNDMVROQNGSOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 497.59, ALogP 4, HBA 4, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: AIRCJEQVEFTOIQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.54, ALogP 3.65, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cc(F)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OLXIKSCPGNDGSA-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 590.86, ALogP 8.92, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2c(F)cc(F)cc2F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: DLJAMJCELUPGHQ-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.95, ALogP 7.9, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): CC(C)c1onc(COc2c(Cl)cc(Cl)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CEWFKCPXHRZOEO-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 607.32, ALogP 9.44, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)CC(C)C)CC3)s2)cc1
InChIKey: BMHIZVXENVBSST-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 544.72, ALogP 3.24, HBA 7, HBD 2, PSA 130.08, QED 0.44
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1
InChIKey: XXUQGCVNBYAYPI-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 578.73, ALogP 3.79, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: ZFNCDKWMDQLULI-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.72, ALogP 3.39, HBA 7, HBD 2, PSA 130.08, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(=O)(=O)C(C)C)CC3)s2)cc1
InChIKey: YOPWUPWVOZRKMX-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: OPQNDFWCTZLCMD-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 530.69, ALogP 3, HBA 7, HBD 2, PSA 130.08, QED 0.46
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): CCc1cccc2[nH]c(=O)c(O)cc12
InChIKey: OSMAEQLDHFQOHZ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CCc1cccc2cc(O)c(=O)[nH]c12
InChIKey: YIHATGASCZDYBB-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.21, ALogP 1.8, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): O=c1[nH]c2ncccc2cc1O
InChIKey: IKJDIDUPEGBVKA-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 7640 nM (pChEMBL 5.117000102996826)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2ccncc2cc1O
InChIKey: IOIXDXPZPWZYMM-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2cnccc2cc1O
InChIKey: MFIALBVUWLNEGU-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2cccnc2cc1O
InChIKey: JVZDRGNZYCOVSZ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): O=c1[nH]c2nccnc2cc1O
InChIKey: YXJMWQZLHSAFLN-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 163.14, ALogP 0.02, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Cc1c(O)c(=O)[nH]c2ccccc12
InChIKey: XSRVOYKJNNIOQK-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 175.19, ALogP 1.54, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cc(CO)cc(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIKey: OLYSKMGKJANIPC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells by liquid scintillation counting
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.4, ALogP 5.93, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): C[C@@H]1CN(CC(F)F)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PWTDZYJFBSXIIK-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.94, ALogP 4.88, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): C[C@@H]1CN(CC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: MQYKOKBVZHWQOH-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.95, ALogP 4.14, HBA 5, HBD 1, PSA 58.95, QED 0.64
Compound (SMILES): C[C@@H]1CN(CCC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: MFAYVOKLKRGCRN-CYBMUJFWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.97, ALogP 4.53, HBA 5, HBD 1, PSA 58.95, QED 0.78
Compound (SMILES): CC(=O)CN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)C(C)C1
InChIKey: MIXYMKFBPWKETL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.97, ALogP 4.21, HBA 5, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
InChIKey: CMNZKLJBUSCMMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.56, ALogP 4.04, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): O=C(C(c1ccc(F)c(F)c1)n1cccn1)N(CCF)CCCN1CCC2(CC1)OCc1cc(F)ncc12
InChIKey: RIBRPOBHPDSMOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.55, ALogP 3.99, HBA 6, HBD 0, PSA 63.49, QED 0.31
Compound (SMILES): CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NXKQCLGJGYHISK-LGVKIFKBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in human enterocyte brush border membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.62, ALogP -0.38, HBA 10, HBD 6, PSA 203.16, QED 0.15
Compound (SMILES): O=C([C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CLLBYTVFTFAAOX-IAPPQJPRSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in human enterocyte brush border membrane
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.59, ALogP 5.27, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QCSZIGKHCCXOKT-CMDGGOBGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.48, ALogP 8.75, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(C)c1onc(COc2ccc3ccccc3c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CLZDIWSEPUKLDL-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 554.04, ALogP 8.63, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): CC(C)c1onc(COc2cccc3ccccc23)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FFCPZTKDXKAQNP-BUHFOSPRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 554.04, ALogP 8.63, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIKey: KDHWEMULLOVCEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.23, ALogP 0.55, HBA 10, HBD 0, PSA 157.34, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UEUDKUYERJQILK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.87, ALogP 3.17, HBA 11, HBD 0, PSA 162.27, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: OMKBGTGZWMRDAZ-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.68, ALogP 3.86, HBA 7, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)s2)cc1
InChIKey: WKPWAURYICIYJL-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.56, ALogP 2.21, HBA 6, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)cc3)s2)C(=O)O)CC1
InChIKey: XGIFEMLRFPKIQV-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 563.74, ALogP 4.78, HBA 7, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(S(C)(=O)=O)CC3)s2)cc1
InChIKey: LBRZHKNWLBUBRK-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 502.64, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(Cc4ccccc4)CC3)s2)cc1
InChIKey: BLICXPFZFCNEIS-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.67, ALogP 4.46, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)C)CC3)s2)cc1
InChIKey: XUPXHPTUIUTEGR-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.65, ALogP 3.91, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(CC(C)(C)C)CC3)s2)cc1
InChIKey: PJSCGRJWOYRILP-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 494.68, ALogP 4.3, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): O=c1[nH]c2ncc(F)c(Cl)c2cc1O
InChIKey: BSGAHEAYDORVHJ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 214.58, ALogP 1.42, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CCN1CCN(c2cc3[nH]c(SC(C)(C)CCNC(=O)OC)nc3cc2Cl)CC1
InChIKey: KSCWTTCOLGDTCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 440.01, ALogP 3.98, HBA 6, HBD 2, PSA 73.49, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(C)(Sc2nc3cc(Cl)c(N4CCN(CC)CC4)cc3[nH]2)CC1
InChIKey: ZUPHLBSFYJTEQV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.05, ALogP 4.46, HBA 6, HBD 1, PSA 64.7, QED 0.7
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-FVUUGDKNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: ZMCNDHKXQWQHCC-VVONHTQRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor expressed in CHO cells assessed as inhibition of NC/OFQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 466.05, ALogP 4.51, HBA 6, HBD 2, PSA 73.49, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCCC2)CN3c2ccccc2)cc1
InChIKey: BNIJUNMGPGDSQV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in human enterocyte brush border membrane
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.69, ALogP 4.28, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): CC(C)c1onc(CSc2nnnn2C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: MGRUGMCSOGZDHZ-BQYQJAHWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.02, ALogP 5.71, HBA 9, HBD 1, PSA 116.16, QED 0.2
Compound (SMILES): CC(C)c1onc([C@H]2C[C@@H]2c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: WFCRESRTSNTUAR-XSOUEMDHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 582.91, ALogP 9.48, HBA 4, HBD 1, PSA 72.56, QED 0.2
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CCC3)cc2Cl)c1
InChIKey: HQCOQYGJAPTGIE-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 554.86, ALogP 9.02, HBA 4, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1[C@@H]1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-LLVKDONJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): c1ccc(-c2ccccc2[C@@H]2Cc3nccn3C2)cc1
InChIKey: NGKTVUYBFUWABZ-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.89, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIKey: GGRHCGFYZFFSLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.36, ALogP 2.32, HBA 8, HBD 0, PSA 131.04, QED 0.33
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O
InChIKey: ANVXVUURHCLAID-DPHDRGAJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.37, ALogP 1.56, HBA 9, HBD 0, PSA 129.8, QED 0.12
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC[C@@H]1CCCN1/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KMUHLVCSUZQSGK-MKAZSPSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 573, ALogP 4.18, HBA 10, HBD 0, PSA 134.73, QED 0.09
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: SJAGHGUEEOPKBG-UIDLNEBMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.49, ALogP 3.33, HBA 7, HBD 0, PSA 103.5, QED 0.14