lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: KBTNHRFNCFOGDU-DCMQHHMNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 649.81, ALogP 5.47, HBA 7, HBD 4, PSA 143.06, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIKey: JMUBBCYPSJNXGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WCSKQUVECCMYCW-MWRNPHMMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 631.5, ALogP 1.59, HBA 9, HBD 2, PSA 170.65, QED 0.42
Compound (SMILES): O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1cccc(B(O)O)c1
InChIKey: QCHIEOGZUMAQKI-SNAWJCMRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 191.98
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: GEDBHIQVLMPYSQ-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 575.73, ALogP 7.16, HBA 5, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(OC)c(COc3cccc4ccc(C)nc34)c2OC)cc1
InChIKey: GQOBRKVINZPHJP-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.66, ALogP 4.29, HBA 7, HBD 2, PSA 119.09, QED 0.25
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: CONNCFGSWRVAOP-NFBKMPQASA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 534.99, ALogP 2.79, HBA 7, HBD 3, PSA 134.63, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: UNIBIORZSOWLTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against human M4 muscarinic receptor expressed in RBL-2H3 Mast cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.56, ALogP 2.29, HBA 10, HBD 0, PSA 76.5, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIKey: GKUQPTRRGQRECK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.47, ALogP 3.3, HBA 6, HBD 3, PSA 152.5, QED 0.37
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: XRXIWWYEINBRQU-YRUYCOJQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 638.74, ALogP 3.43, HBA 8, HBD 4, PSA 155.53, QED 0.21
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: MWUGALKIWQOOOR-YRUYCOJQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 662.73, ALogP 2.35, HBA 9, HBD 5, PSA 184.21, QED 0.18
Compound (SMILES): CCCCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: JGTZMUJQIISBHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.69, ALogP 5.68, HBA 5, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIKey: KMZTXQXBVGHHBX-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 668.95, ALogP 4.02, HBA 7, HBD 4, PSA 122.21, QED 0.21
Compound (SMILES): O=C(O)c1cccc(B(O)O)c1
InChIKey: DBVFWZMQJQMJCB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.94
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)n3c2CCC3)cc1
InChIKey: ACTKECOOJAVUPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): c1ccc(-c2sc(-c3ccccc3)c3ccccc23)cc1
InChIKey: RQXSNTYLVXFUAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 286.4, ALogP 6.24, HBA 1, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3ccc(C)c(COc4cccc5ccc(C)nc45)c3C)c2)cc1
InChIKey: XMDXROAVWADOAA-HMMYKYKNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.68, ALogP 7.42, HBA 4, HBD 2, PSA 80.32, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2ccccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: AFUNWCBOHPULNY-LTGZKZEYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 569.71, ALogP 7.1, HBA 4, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): CN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: UGYPGJCVNPPUPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 325.41, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCCOC(CO)CO
InChIKey: QMAKHKFMKHNKIW-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A at 50 uM
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.67, ALogP 6.95, HBA 3, HBD 2, PSA 49.69, QED 0.14
Compound (SMILES): CC1CCCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21
InChIKey: DUCNKECWDRIBHL-YCYFMJLASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 569.81, ALogP 8.58, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C)cc2)c2ccccn2)CC1
InChIKey: IFXNLSMJXGZVMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.55, ALogP 3.87, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: HNWCHNFPEDKCFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 464.62, ALogP 2.3, HBA 11, HBD 0, PSA 85.73, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)c(F)c(F)c3)CCC2)cc1
InChIKey: GHCHZMHSALGQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.38, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](OCC(=C)C(=O)OC)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: GVEQIUQAUJPICN-LPBXJGNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 539.63, ALogP 2.47, HBA 9, HBD 1, PSA 103.76, QED 0.35
Compound (SMILES): CCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1
InChIKey: SKTCIXGMPLITJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the inhibition of [125I]-Sar-AII binding to Angiotensin II receptor, type 1 from purified rat liver membranes.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 587.66, ALogP 5.64, HBA 8, HBD 3, PSA 179.15, QED 0.1
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: YMGBXCMGDZOIRM-OAJQQGRKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 645.74, ALogP 3.61, HBA 8, HBD 5, PSA 171.74, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC(CO)CO
InChIKey: NOKZRPRTHPWZDV-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.56, ALogP 5.39, HBA 3, HBD 2, PSA 49.69, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOC(CO)CO
InChIKey: WHEFZTXZBXGLQN-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.55, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.27
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccccn2)c1
InChIKey: MJDLJMHJJYEQFO-IDRNJTBQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 501.69, ALogP 7.14, HBA 4, HBD 2, PSA 70.42, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccn2)CC1
InChIKey: AOVUBHRCFNGRBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.63, ALogP 4.86, HBA 5, HBD 0, PSA 48.91, QED 0.49
Compound (SMILES): CCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: RCTPGWLTKOXHLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 472.63, ALogP 4.9, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DUSHUSLJJMDGTE-ZJPMUUANSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIKey: PWORIKUKVBOCDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 309.36, ALogP 5.51, HBA 0, HBD 1, PSA 15.79, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(CO)CO
InChIKey: CANVIAXUPVPMNA-BTMZFSHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.45, ALogP 3.78, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(CO)CO
InChIKey: IHQBZCFMLGHULS-KPKJPENVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.33, ALogP 2.05, HBA 3, HBD 2, PSA 49.69, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(O)CO
InChIKey: MHROLVDNBHVTMB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
InChIKey: FGQGIKICSVWTEY-OAJQQGRKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 638.79, ALogP 4.02, HBA 8, HBD 5, PSA 169.08, QED 0.11
Compound (SMILES): CCP(=O)(CC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: ZFYJXLFEKNODFV-DCMQHHMNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin. value in parentheses indicate no. of determinations
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 617.81, ALogP 5.61, HBA 5, HBD 4, PSA 124.6, QED 0.18
Compound (SMILES): COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
InChIKey: VLHBSKDNBPFQLA-OAJQQGRKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluation of inhibitory activity against human renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.76, ALogP 4.69, HBA 7, HBD 4, PSA 143.06, QED 0.2
Compound (SMILES): N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: YDWIUFASTTZKNI-UONOGXRCSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Lactobacillus fermentum
UniProt: Q03469
Assay: Binding affinity against Glutamate Racemase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.31, ALogP 1.89, HBA 3, HBD 3, PSA 100.62, QED 0.75
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1
InChIKey: WZJWRRMYYXEGFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCC3)c1
InChIKey: APMBFPQCZFCKCO-CGNAPUSOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 555.78, ALogP 8.02, HBA 4, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCCCC3)c1
InChIKey: WMVFGKBJSVBHEK-VBZLLIOFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.81, ALogP 8.41, HBA 4, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCOC(CO)CO
InChIKey: SCCPMVQRKUJKLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.53, ALogP 4.84, HBA 3, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIKey: HIVGGGVVHSLAJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: UDNLZERMUNITOB-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.96, ALogP 3.47, HBA 9, HBD 5, PSA 153.12, QED 0.17
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1
InChIKey: DVVVVMQAOUHTDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 301.43, ALogP 5.84, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): O=C(O)Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: PDASQEFCOAXALW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.42, ALogP 4.79, HBA 2, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c1
InChIKey: VHPASGHENHNLAW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1
InChIKey: WOELKTNFFNSJSS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: PYHRUZFMSNLMDD-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 666.82, ALogP 2.2, HBA 8, HBD 4, PSA 166.19, QED 0.22
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
InChIKey: ISVHAWKFOXJXLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NC/C=C\c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: HRLBCSJZOFMEKH-BKKLXTLSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 560.48, ALogP 6.63, HBA 4, HBD 2, PSA 80.32, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](NC(=O)N2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: NWYGUHYSBOCJQH-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 700.95, ALogP 2.97, HBA 9, HBD 5, PSA 156.36, QED 0.18
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)CN1CCOCC1)Cc1ccccc1
InChIKey: OUOZYQAPXHHIIQ-LSOHEVAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 670.92, ALogP 3.54, HBA 9, HBD 4, PSA 141.09, QED 0.19
Compound (SMILES): CSc1ccc(-c2[nH]c(-c3ccc(SC)cc3)c3c2CCCC3)cc1
InChIKey: JTJGXGHOJPIAFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.57, ALogP 6.67, HBA 2, HBD 1, PSA 15.79, QED 0.52
Compound (SMILES): OB(O)c1ccc2[nH]ccc2c1
InChIKey: VHADYSUJZAPXOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 160.97
Compound (SMILES): OB(O)c1ccc2c(c1)OCO2
InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 165.94
Compound (SMILES): Cc1cc2c3ccccc3nc-2c[nH]1
InChIKey: IBOAPZOUHUJFKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 182.23, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCCCc1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)ccc1C
InChIKey: PNHUIGYHBQXQAN-UYOPKICRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 571.83, ALogP 8.79, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2cccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)c2)cc1
InChIKey: SOHGLUNYGSGUIP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 550.33, ALogP 5.3, HBA 4, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314)C(=O)OC
InChIKey: FTRIZKVBFWUOML-JJJJLYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.44, ALogP 1.15, HBA 7, HBD 1, PSA 85.3, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: OLKYYLJXZLWORJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: KQJHXQUMRFPEBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: LLMBUJCYVGLEBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1
InChIKey: PSGJGQIYXBOEED-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1
InChIKey: QHTTYYWWULUJBN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.3, ALogP 4.67, HBA 3, HBD 1, PSA 46.06, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1
InChIKey: RALJYNLSBJABSL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4)CC3)cc2c1
InChIKey: TWVIJESEEXGVPP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: HBNQGHTYKIVMHO-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 682.88, ALogP 3.54, HBA 8, HBD 3, PSA 137.51, QED 0.26
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cc[nH]n1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: XSSDXQDEHHKCMR-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 639.84, ALogP 2.77, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: PUXNQCLBRNNPHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.66, ALogP 5.29, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCOC(CO)CO
InChIKey: WHZYJQWKWJKLQY-QNEBEIHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 338.53, ALogP 4.95, HBA 3, HBD 2, PSA 49.69, QED 0.29
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)C(C)(C)CC3)c1
InChIKey: CKLRKPMEGUXCIX-KHBSKBJESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.81, ALogP 8.37, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): OB(O)c1cc2ccccc2c2ccccc12
InChIKey: JCDAUYWOHOLVMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.05
Compound (SMILES): OB(O)c1ccc2ccccc2c1
InChIKey: KPTRDYONBVUWPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 171.99
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CSC3)c1
InChIKey: IISZUJHNGQJOEV-SZNWCZRISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 559.8, ALogP 7.89, HBA 5, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCS3)c1
InChIKey: KIUKUOYAZCSXNU-KSGUIJNZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 559.8, ALogP 7.79, HBA 5, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O
InChIKey: DQBYPOXZFQVFFV-NWBQTEKMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 700.9, ALogP 2.69, HBA 10, HBD 5, PSA 185.21, QED 0.17
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O
InChIKey: IEMSYEBYMKGXDX-NWBQTEKMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 683.85, ALogP 1.96, HBA 9, HBD 6, PSA 201, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: XIJHLLKKRDODMA-VDYFTJCESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 672.93, ALogP 3.86, HBA 8, HBD 6, PSA 163.01, QED 0.14
Compound (SMILES): CS(=O)(=O)Nn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: KTDUKAXOEWHEQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.49, ALogP 4.2, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: CYMNUSLALCTFLJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: The compound was evaluated for the inhibition of [125I]-Sar-AII binding to Angiotensin II receptor, type 1 from purified rat liver membranes.
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 4.28, HBA 5, HBD 3, PSA 104.45, QED 0.46
Compound (SMILES): N#Cc1ccc2cc(CN3CCN(c4ccccc4)CC3)[nH]c2c1
InChIKey: MAVGNSNQMXBEHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): N#Cc1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: VEYSGMPQWOSGTB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity against Dopamine receptor D1 from bovine striatal membranes using [3H]SCH-23390 as radioligand
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N(C)CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: GGZNHPQUCVFOCU-ZJSXRUAMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.02, ALogP 3.13, HBA 7, HBD 2, PSA 125.84, QED 0.46
Compound (SMILES): c1ccc(-c2cc3n(c2-c2ccccc2)CCC3)cc1
InChIKey: AXOJZLBQPIRCQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 259.35, ALogP 4.77, HBA 1, HBD 0, PSA 4.93, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(O)CO
InChIKey: OOWQBDFWEXAXPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid CB1 receptor in rat brain membrane by displacement of [3H]SR-141,716A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.53, ALogP 4.84, HBA 3, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): OB(O)[C@H]1CCOC1
InChIKey: IRBSKLMCHCHFQE-BYPYZUCNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 115.92
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)CCC3)c1
InChIKey: YPGHWRLRDCDOMY-ILZHQVLHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 541.76, ALogP 7.63, HBA 4, HBD 2, PSA 70.42, QED 0.25
Compound (SMILES): OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1)C(F)(F)F
InChIKey: BGFJNVDXDSGOQQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.29, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIKey: NBCISQDBUPJLTO-MDWZMJQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 578.46, ALogP 5.55, HBA 6, HBD 3, PSA 122.31, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2)cc1
InChIKey: PJWHZRHPRCBCDY-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 557.05, ALogP 4.93, HBA 5, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): Nn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: MXZHREAIKLZWIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 288.39, ALogP 4.41, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2
InChIKey: WEROLDWTIDUANL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 5.24, HBA 1, HBD 0, PSA 4.93, QED 0.61
Compound (SMILES): C1=CCc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIKey: BYUWZYHJHNOICB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 271.36, ALogP 5, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: HYLGECOKUPPDRN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: WSJMJBOZYZWDIK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 334.4, ALogP 3.5, HBA 3, HBD 1, PSA 46.06, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(B(O)O)c3)cccc12
InChIKey: TYXMKSYBCDTGDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.24
Compound (SMILES): c1ccc(C2NC(c3ccccc3)c3ccccc32)cc1
InChIKey: MNWVQMKBLDPGPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 271.36, ALogP 4.47, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1(C)Cc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1
InChIKey: QCBBZDIVKHHUTB-GYWJEMOSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 569.81, ALogP 8.27, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CC1CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc21
InChIKey: NWPVERDHSASZCG-KFEOUICMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 555.78, ALogP 8.19, HBA 4, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: OQVYCYWPYVUJHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.89, ALogP 6.44, HBA 10, HBD 0, PSA 58.04, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: BOAPENYDEADGEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.84, ALogP 5.66, HBA 10, HBD 0, PSA 58.04, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: PLWRFLSRPMEPEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 508.81, ALogP 5.27, HBA 10, HBD 0, PSA 58.04, QED 0.3
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIKey: NWZYWWXWHYBAHC-KAAJUZHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 652.88, ALogP 2.61, HBA 8, HBD 4, PSA 140.03, QED 0.22
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: HDGUKVZPMPJBFK-LEAFIULHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 603.11, ALogP 4.3, HBA 7, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1
InChIKey: SNFLVHDMWFYRRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 from Dopamine receptor D1 of bovine striatal membranes
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.85, ALogP 4.02, HBA 3, HBD 1, PSA 46.06, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C(=O)C(N)Cc1ccccc1
InChIKey: XAUVMEDLJUGOBV-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards cytosolic aminopeptidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 262.35, ALogP 1.29, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: KPOCXUHWXCPBCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.83, ALogP 6.19, HBA 10, HBD 0, PSA 76.5, QED 0.21
Compound (SMILES): Clc1cc2c(cc1Cl)C(c1ccccc1)NC2c1ccccc1
InChIKey: GLPPHKINSPDIHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 340.25, ALogP 5.78, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: WUKXZOCQXYQOQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 578.94, ALogP 7.22, HBA 10, HBD 0, PSA 58.04, QED 0.15
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: JHSRAFIAXWJDEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 564.92, ALogP 6.83, HBA 10, HBD 0, PSA 58.04, QED 0.17
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: KNPRSBGYHUWXQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.78, ALogP 4.88, HBA 10, HBD 0, PSA 58.04, QED 0.34
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIKey: DBYNXNHZNXGNOG-YVNNRUMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 669.93, ALogP 3.42, HBA 8, HBD 4, PSA 135.1, QED 0.22
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O
InChIKey: TUHDBWXMKMTGCV-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 699.91, ALogP 3.3, HBA 9, HBD 5, PSA 172.32, QED 0.17