lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: FZJWOIXDECHTKC-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 480.75, ALogP 4.49, HBA 10, HBD 0, PSA 58.04, QED 0.38
Compound (SMILES): Cc1ccc(B(O)O)cc1
InChIKey: BIWQNIMLAISTBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 135.96
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2C(=O)NO)cc1
InChIKey: HXAROWWJPCDNRW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 328.39, ALogP 1.13, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: MIWJQVMHJSFHGV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.4, ALogP -1.01, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-KZUDCZAMSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards cytosolic aminopeptidase
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GYFADZPQYYAUQG-KAAJUZHGSA-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 628.9, ALogP 3.91, HBA 6, HBD 4, PSA 122.21, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YRYVFBUKRXJBMG-KAAJUZHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 628.9, ALogP 3.76, HBA 6, HBD 4, PSA 122.21, QED 0.22
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: ZQCPQPVEHGBNPZ-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 592.97, ALogP 7.61, HBA 10, HBD 0, PSA 58.04, QED 0.14
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCCCCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: SACCLAHUORGRHA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.86, ALogP 6.05, HBA 10, HBD 0, PSA 58.04, QED 0.23
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3CC2)cc1
InChIKey: PJFSTCAIAQWJBR-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 335.4, ALogP 6.38, HBA 0, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: IHAWAEVTUBFODD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.7, ALogP 4.24, HBA 10, HBD 0, PSA 76.5, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SSVAOOCBANMUMS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.34, ALogP -0.41, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: VGPAAQGVBUVQBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 697.16, ALogP 6.04, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
InChIKey: BOHGZALGHLQJNA-QINSGFPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 275.38, ALogP 2.49, HBA 5, HBD 0, PSA 29.76, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIKey: MMZCYVBYIOUFEO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 317.32, ALogP 1.91, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): OB(O)c1ccc(Cl)s1
InChIKey: JFCLNCVCDFUJPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 162.41
Compound (SMILES): N=C(N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: MZNDNBFMSVMUCX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaM-KKbeta
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 293.35, ALogP 0, HBA 4, HBD 4, PSA 120.96, QED 0.35
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: MKZMTRBKMXDHRV-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 532.78, ALogP 5.41, HBA 10, HBD 0, PSA 76.5, QED 0.28
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: INEDRTXKDAPQKU-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 518.75, ALogP 5.02, HBA 10, HBD 0, PSA 76.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: MBSIGRZACGJWRM-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2C2CCC3CC2)cc1
InChIKey: XSQIFOBXHQHFTI-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 299.42, ALogP 6.1, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c3c2C2CCC3C2)cc1
InChIKey: VXEYXROSIMOFIS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 4.52, HBA 4, HBD 1, PSA 84.07, QED 0.65
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CCCC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: UXQNEWMJCONKFS-POURPWNDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 631.17, ALogP 5.08, HBA 7, HBD 2, PSA 125.84, QED 0.33
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CCC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: IXOZUHCLABVHKZ-GGXMVOPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 617.14, ALogP 4.69, HBA 7, HBD 2, PSA 125.84, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C(C)C
InChIKey: BPSQDOLGQQVYNF-NSQLZQESSA-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 557.8, ALogP 8.57, HBA 4, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CC(C)CCNC(=O)C(=O)[C@@H](N)CC(C)C
InChIKey: UMFZPDYJEBDCBD-JTQLQIEISA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards cytosolic aminopeptidase
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 228.34, ALogP 1.09, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AKNDZTHCJLFZCF-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: TVNINFNNQVBJHI-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COC(=O)C(C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YZZFUHJSMKNVJW-PCMDLLDESA-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.52, ALogP 2.01, HBA 7, HBD 1, PSA 85.3, QED 0.68
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: UKONENWNLPVMFY-SZSHLTAVSA-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 441.52, ALogP 1.72, HBA 7, HBD 2, PSA 88.46, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: SFBYKQFVXHFMBA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.55, ALogP 3.07, HBA 6, HBD 1, PSA 62.11, QED 0.54
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCCC2C(=O)N2CCCC2)c1
InChIKey: YBZDFWNYUGEHPT-LIMDNCRJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (1.1-2.2)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.59, ALogP 2.03, HBA 5, HBD 0, PSA 105.03, QED 0.64
Compound (SMILES): O=C(C1CCCN1C(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1)N1CCCC1
InChIKey: YVVDWZDGEIWMOE-HMTLIYDFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (72-92)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.58, ALogP 2.14, HBA 4, HBD 0, PSA 81.24, QED 0.68
Compound (SMILES): OB(O)c1ccco1
InChIKey: PZJSZBJLOWMDRG-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 111.89
Compound (SMILES): OB(O)c1ccsc1
InChIKey: QNMBSXGYAQZCTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 127.96
Compound (SMILES): OB(O)c1cccs1
InChIKey: ARYHTUPFQTUBBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 127.96
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccccc2)c2ccccn2)CC1
InChIKey: UYVMBEGYAPYWLO-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.52, ALogP 3.56, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): CCCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: JWGAFPHAKJMGER-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 458.61, ALogP 4.51, HBA 5, HBD 0, PSA 48.91, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: RWQSFTYBEDOSHS-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.47, ALogP 5.26, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): O=C(c1cccc(Cc2ccccc2)c1)c1oc2cccnc2c1O
InChIKey: BVIXQISADMBONX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 4.36, HBA 4, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): O=Cc1cc([N+](=O)[O-])cc(O)c1O
InChIKey: SCSROOBIOOCHHI-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 183.12, ALogP 0.82, HBA 5, HBD 2, PSA 100.67, QED 0.31
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccccc1)N1CCCC1
InChIKey: HEWFDUPRLUFDCZ-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (38-110)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 272.35, ALogP 1.91, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1csc(B(O)O)c1
InChIKey: DFUMIZDUIJNUJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 141.99
Compound (SMILES): O=Cc1ccsc1B(O)O
InChIKey: HYXMHAHVUFTVFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 155.97
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc(C(=O)O)cn2)c1
InChIKey: JXVXKIYLTSMUSV-OXIVNLASSA-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 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.7, ALogP 6.84, HBA 5, HBD 3, PSA 107.72, QED 0.22
Compound (SMILES): O=C(C1CCCN1C(=O)c1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1
InChIKey: HQDSTBZJFIXHNG-HMTLIYDFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (7800-54000)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.58, ALogP 2.14, HBA 4, HBD 0, PSA 81.24, QED 0.68
Compound (SMILES): CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCOC(CO)CO
InChIKey: JEIDUNXFWXVBFL-RPBOFIJWSA-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 412.7, ALogP 7.03, HBA 3, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2cccc(C)c2)c2ccccn2)CC1
InChIKey: CYVFTVSRPWQSFB-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 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 430.55, ALogP 3.87, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KLJKFADUFRSXHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.32, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: MIUKAVUYPCGUGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.29, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: RRETZYBLLSHELY-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.46, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]cn3)CC2)c2ccccc21
InChIKey: IELGNCJBBFMEBL-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.69, ALogP 1.35, HBA 6, HBD 3, PSA 141.49, QED 0.39
Compound (SMILES): Cn1nnc(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)n1
InChIKey: HKMLEGOMDNGINA-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 604.2, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.4
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
InChIKey: CLLKOUBFCBEXLC-CKZJNZIISA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.51, ALogP 1.93, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: LHWCVSFLSQENCZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: UMEFKDHFJIKPGP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.49, ALogP 2.29, HBA 6, HBD 1, PSA 62.11, QED 0.62
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: MPDFDNDIHGRXBJ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cnn3ccccc23)CC1
InChIKey: XJGIQRQUJHWFSC-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 1.89, HBA 6, HBD 1, PSA 62.11, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-KYJUHHDHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1
InChIKey: DJVXQPBXBOXGKH-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444.58, ALogP 4.12, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2cccc(COc3cccc4ccc(C)nc34)c2C)cc1
InChIKey: AFNPYEOPZAKLQY-NBVRZTHBSA-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 536.63, ALogP 4.58, HBA 5, HBD 2, PSA 100.63, QED 0.31
Compound (SMILES): CCCCc1cccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
InChIKey: SPRSDGHQROEUPI-CSJUJRMBSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 557.8, ALogP 8.48, HBA 4, HBD 2, PSA 70.42, QED 0.2
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3c(n2)C(C)(C)CCC3)c1
InChIKey: IBDAOFPNZMUFAK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.84, ALogP 8.76, HBA 4, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CC(=O)O)CC2)C1
InChIKey: GFDXSQKLCQDKBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.65, ALogP 0.7, HBA 6, HBD 5, PSA 180.21, QED 0.17
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CC(F)F)CC2)C1
InChIKey: MEKRRTVQTNWFTP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.67, ALogP 2.28, HBA 5, HBD 4, PSA 142.91, QED 0.21
Compound (SMILES): CC1(C)CCc2ccc(/C=C/c3cccc([C@@H](CCc4ccccc4C(C)(C)O)SCC4(CC(=O)O)CC4)c3)nc2C1
InChIKey: ZWMCRMIDWSXPOI-XKEBZJCVSA-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 583.84, ALogP 8.66, HBA 4, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): COC(=O)CC[C@H](CCO)C[C@@H](C)[C@@H]1CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1
InChIKey: WIAGFHVCTJFWDT-ASDRUYPJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested in vitro for its ability to compete with immobilized FK506 for binding to biotinylated FK506 binding protein 12 in a competitive binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 930.19, ALogP 5.96, HBA 14, HBD 3, PSA 212.5, QED 0.13
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.2, ALogP 0.16, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO
InChIKey: ZLUZDKXBTNQWOL-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 3.02, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2ccc(O)cc12
InChIKey: UUAPFBCLZLDKHG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 278.31, ALogP 4.19, HBA 2, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: KTYPPQSEVZOCNA-RCZVLFRGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 563.05, ALogP 3.57, HBA 7, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: USVIPRFSVBFHAA-AOYPEHQESA-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 589.09, ALogP 3.91, HBA 7, HBD 2, PSA 125.84, QED 0.45
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: ZFPDBZINGWXASE-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 640.83, ALogP 2.37, HBA 15, HBD 0, PSA 122.65, QED 0.18
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COCC(=O)OC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: VZCZALOPZSHPNV-CYTLCNBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against squalene synthase derived from human hepatoma cells (HepG2)
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 717.26, ALogP 5.67, HBA 9, HBD 1, PSA 141.14, QED 0.26
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(=O)C(C)C)c3ccc(Cl)cc32)c1OC
InChIKey: WZASNWXSDNALQQ-GRKNLSHJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against squalene synthase derived from human hepatoma cells (HepG2)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 673.2, ALogP 5.51, HBA 8, HBD 1, PSA 131.91, QED 0.29
Compound (SMILES): CCc1nc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)ccc1C(F)(F)F
InChIKey: ITUHVJQASQRAST-NBIVFMIFSA-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 597.74, ALogP 8.72, HBA 4, HBD 2, PSA 70.42, QED 0.21
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)NCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: PILXQRRCKWZQCO-ZJSXRUAMSA-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 549.02, ALogP 3.18, HBA 7, HBD 3, PSA 134.63, QED 0.39
Compound (SMILES): N#C/C(C(=O)Nc1ccc(CCc2ccccc2)cc1)=C(/O)C1CC1
InChIKey: XRYVXYTZYFZPMZ-VXPUYCOJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.4, ALogP 4.16, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): N#C/C(C(=O)Nc1ccc(/C=C/c2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: YNTMYIJMGKWPBD-VAXMLIIRSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.83, ALogP 5.19, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21
InChIKey: KHJFBUUFMUBONL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.46, ALogP 4.79, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): CN(C(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1)c1ccc(Cl)cc1
InChIKey: JJWGUUQJWMZRAD-HNENSFHCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.85, ALogP 4.3, HBA 4, HBD 2, PSA 93.43, QED 0.45
Compound (SMILES): Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: HEYYCOHMOUDXEF-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.79, ALogP 4.82, HBA 4, HBD 2, PSA 82.35, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)C(F)(F)F
InChIKey: WUEBRCLYYHQDKK-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.28, ALogP 4.33, HBA 3, HBD 2, PSA 73.12, QED 0.36
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C#Cc2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: DBQFDZGBJMDIGH-VXPUYCOJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.82, ALogP 4.42, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): CC(C)Oc1c(C(N)=O)sc2ccc(O)cc12
InChIKey: KZXZTPXNSYQTLG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.31, ALogP 2.49, HBA 4, HBD 2, PSA 72.55, QED 0.88
Compound (SMILES): COc1cccc2c(OC(C)C)c(C(N)=O)sc12
InChIKey: SVQZNMPFNZJHDD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selectin expression by ELISA at the dose of 30 uM
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)=C(/O)C1CC1
InChIKey: XFBONBVMCONRIC-ZPHPHTNESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 366.8, ALogP 4.26, HBA 4, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3ccccc3)nc21
InChIKey: WSZLNFZLFQJSAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): OB(O)c1ccc(C(F)(F)F)cc1
InChIKey: ALMFIOZYDASRRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 189.93
Compound (SMILES): CCc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F
InChIKey: PBQRVFIQLIIDAE-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 324.3, ALogP 3.95, HBA 3, HBD 2, PSA 73.12, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIKey: WILYEZRGOZWPED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.55, ALogP 3.79, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ccco2)cc1)=C(/O)C1CC1
InChIKey: ABEKOEKMOABPKU-PEZBUJJGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.31, ALogP 3.63, HBA 4, HBD 2, PSA 86.26, QED 0.51
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: RYMPNGRNVBLMDN-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 504.73, ALogP 4.63, HBA 10, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: TWGGDUAUQDVEQJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.73, ALogP 4.1, HBA 10, HBD 0, PSA 58.04, QED 0.43
Compound (SMILES): CCc1ccc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C
InChIKey: PJVNGFRHENPVNP-ILZHQVLHSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 543.77, ALogP 8.01, HBA 4, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): CC(=O)NCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIKey: SQACETROGWGSPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 535.72, ALogP 0.76, HBA 6, HBD 5, PSA 172.01, QED 0.16
Compound (SMILES): CC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: DUBAGCAHNNYUJQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.42, ALogP 3.62, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): CC(=O)C1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: RYHBLWVQRUGERI-PGMHBOJBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.88, ALogP 5.41, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CC(=O)OCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIKey: OMQGOKVJRHUPHP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.7, ALogP 1.18, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC1(C)CNc2c(cc(Cl)cc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)C(C)(C)C)CC2)C1
InChIKey: PKRMHJDVNIOSAZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 627.25, ALogP 3.25, HBA 7, HBD 4, PSA 169.21, QED 0.13
Compound (SMILES): O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1
InChIKey: FYADPUQVZFJTEM-RBUKOAKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 520.41, ALogP 4.39, HBA 5, HBD 2, PSA 83.24, QED 0.47
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIKey: PETCVZZPKYJZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.62, ALogP 4.89, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCCN(C)C2)C1
InChIKey: CBWXXWKUMAETMN-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.7, ALogP 3.71, HBA 10, HBD 0, PSA 58.04, QED 0.47
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCO)CC2)C1
InChIKey: RHAQHPCSVAVFKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.69, ALogP 1, HBA 6, HBD 5, PSA 163.14, QED 0.17
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1-c1ccccc1C2=O
InChIKey: XVVDNGPUSVDRAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30279
Assay: Inhibition of human recombinant CDK4/Cyclin D2 expressed in baculovirus infected insect Sf9 cells using G1 peptide as substrate after 45 mins by Top Count method in presence of [33P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.33, ALogP 3.94, HBA 3, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIKey: TTYUGHIDNIFXKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.66, ALogP 1.64, HBA 5, HBD 4, PSA 142.91, QED 0.24
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1
InChIKey: JMNWUROIQQVCMZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.31, ALogP 4.93, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(O)CC2)C1
InChIKey: FPPNPNRBRLELTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.61, ALogP -0.03, HBA 6, HBD 5, PSA 163.14, QED 0.2
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC[C@@H](CCO)C2)C1
InChIKey: BLASBYFJNZCPJF-HFCFLWKCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 494.66, ALogP 0.61, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC[C@@H](CO)C2)C1
InChIKey: UZNQGSNEUKICQP-UPTPFMHGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.64, ALogP 0.22, HBA 6, HBD 5, PSA 163.14, QED 0.19
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cn(C)cn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: ZVNAGIOSBBTQDF-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 680.85, ALogP 2.21, HBA 9, HBD 3, PSA 155.33, QED 0.26
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: HELSNFGREWNGII-FEWUNMPKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 7.4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.79, ALogP 3.11, HBA 7, HBD 4, PSA 176.96, QED 0.13