lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: IVIQHHCTWSXXCT-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.58, ALogP 6.02, HBA 4, HBD 3, PSA 96.36, QED 0.25
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C21CCCNC1
InChIKey: ATTXDPLNOZADEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 249.36, ALogP 3.26, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(C2(c3ccccc3)CCNC2)cc1
InChIKey: LBUQNQBKDPMBFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 223.32, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: SZVGGXRNUYPZQE-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 654.85, ALogP 2.66, HBA 7, HBD 5, PSA 160.12, QED 0.2
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1
InChIKey: QFRBODJINASZPA-WTOCPUKLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 668.88, ALogP 3.05, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): COC(=O)C1CCN(CCc2cccc3c2[nH]c2c4ccc5ccn(C)c5c4c4c(c32)C(=O)NC4=O)CC1
InChIKey: XOFQJBDORDALAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.58, ALogP 4.28, HBA 6, HBD 2, PSA 96.43, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)cc2N)cc1
InChIKey: MLFQMTSVMZZOOY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 3, PSA 116.03, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-PSXMRANNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-BHVANESWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: BBEQAMZAGHBWFK-RHWOVPMSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 788.9, ALogP 0.43, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS4A-NS3 protease
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C1CCCCC1)C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1
InChIKey: FSRLCSJYVRNQGM-SHDQMJQSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 706.84, ALogP 3.52, HBA 7, HBD 5, PSA 191.44, QED 0.17
Compound (SMILES): CCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: KPAXYEXYGTZUBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 279.45, ALogP 3.77, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): NCCCC[C@@H]1C(=O)N([C@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1
InChIKey: WONNYOYOWDKTLZ-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.55, ALogP 2.77, HBA 4, HBD 2, PSA 109.73, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O
InChIKey: SAVHGCYQWSETAM-AGILITTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.61, ALogP 3.68, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC
InChIKey: UFPJRJORSDHDFB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.49, ALogP 4.22, HBA 6, HBD 3, PSA 80.18, QED 0.52
Compound (SMILES): CO[C@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: ACRDEZUNIJDTBS-OYNCUSHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.38, ALogP 0.09, HBA 6, HBD 0, PSA 89.98, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(F)cc4)n3)cc2)cc1
InChIKey: FEHZEFGNXYEOAC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.48, ALogP 4.07, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccccn4)n3)cc2)cc1
InChIKey: GADSYRLWCNSABX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.48, ALogP 3.33, HBA 7, HBD 2, PSA 112.13, QED 0.49
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2N)cc1
InChIKey: LLDXCXPWVDBVNS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.49, ALogP 4.14, HBA 7, HBD 2, PSA 133.15, QED 0.34
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)c1ccc(Cc2c[nH]cn2)cc1
InChIKey: PFKNJJYPVQIPMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.81, ALogP 3.77, HBA 2, HBD 3, PSA 64.56, QED 0.49
Compound (SMILES): CCCCCCCCSc1nc(Cc2cn(CC(=O)NC(Cc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1
InChIKey: JDBXXSOSDHEHPS-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against human cytomegalovirus (hCMV) protease in the presence of zinc
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 587.79, ALogP 6.12, HBA 7, HBD 2, PSA 101.9, QED 0.08
Compound (SMILES): CN1CCC[C@H]1COc1c(F)c(F)c(F)c(F)c1F
InChIKey: RQJRUKUSPZONMH-LURJTMIESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.22, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CCCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: HCDJKWSUHBMNLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.52, ALogP 4.32, HBA 5, HBD 0, PSA 29.02, QED 0.53
Compound (SMILES): CCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: HATFCWMKGPPSFJ-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.43, ALogP 3.21, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: PJLUEUBIMKEIAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 269.44, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccccc1Br
InChIKey: MLFKNCYUUMLHTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.15, ALogP 1.78, HBA 5, HBD 1, PSA 80.15, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccccc1Cl
InChIKey: FTLDTGWMVVXYAM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 270.7, ALogP 1.67, HBA 5, HBD 1, PSA 80.15, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccccc1-c1ccccc1
InChIKey: PICCQCWBQAQOHS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.35, ALogP 2.68, HBA 5, HBD 1, PSA 80.15, QED 0.8
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BYLAAYVZJDMPHP-VXCDZXKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 697.8, ALogP 3.86, HBA 7, HBD 6, PSA 192.19, QED 0.09
Compound (SMILES): Cc1cccc(C(NC(=O)CC[C@H](O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c2cc3ccccc3[nH]2)c1
InChIKey: SDBIVKHSGIGLCQ-JJJCMIKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 710.84, ALogP 4.77, HBA 6, HBD 6, PSA 179.3, QED 0.09
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: YYTQYPVRYLFKBE-XUVLUSBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 696.81, ALogP 4.46, HBA 6, HBD 6, PSA 179.3, QED 0.09
Compound (SMILES): CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O
InChIKey: IUNBBPBHNHLOBL-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.58, ALogP 3.43, HBA 4, HBD 2, PSA 95.74, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: FUALOJLLIBPFFU-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 670.85, ALogP 2.32, HBA 8, HBD 6, PSA 178.14, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: BKRGZLNTVJYOPW-GKFQJYPJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.83, ALogP 2.31, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCOCC1
InChIKey: WGCPZAUVBBFSKE-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 654.85, ALogP 2.7, HBA 7, HBD 6, PSA 168.91, QED 0.16
Compound (SMILES): O=C(O)CCCCC(CS)CCCC(=O)O
InChIKey: ADELNZLMRYJCFC-UHFFFAOYSA-N
Target: Glutathione S-transferase kappa 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2Q3
Assay: Affinity towards recombinant Glutathione S-transferase (GST) Enzyme.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 248.34, ALogP 2.43, HBA 3, HBD 3, PSA 74.6, QED 0.41
Compound (SMILES): N=C(N)c1ccc(Cc2c[nH]cn2)cc1
InChIKey: GOTTYTIDGPFOQO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 200.25, ALogP 1.28, HBA 2, HBD 3, PSA 78.55, QED 0.52
Compound (SMILES): N=C(N)c1cccc(Cc2c[nH]cn2)c1
InChIKey: BJASTQMHYFCWIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 200.25, ALogP 1.28, HBA 2, HBD 3, PSA 78.55, QED 0.52
Compound (SMILES): Fc1c(F)c(F)c(OC[C@@H]2CCCN2)c(F)c1F
InChIKey: AFZMETAJIDSLOG-YFKPBYRVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.2, ALogP 2.51, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): C=C(CC(NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIKey: WABHENAZLPSQIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.5, ALogP 1.53, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ACTGOTBFGXZMMT-GHRAFVERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 523.63, ALogP 6.8, HBA 4, HBD 3, PSA 96.36, QED 0.19
Compound (SMILES): CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H](CCCCN)N(Cc2ccccc2)C1=O
InChIKey: IUNBBPBHNHLOBL-PKTZIBPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.58, ALogP 3.43, HBA 4, HBD 2, PSA 95.74, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1nc2ccccc2s1
InChIKey: AWYKKLWCTAPMDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.33, ALogP 1.62, HBA 7, HBD 1, PSA 93.04, QED 0.77
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C/c1ccccc1)NC(=O)N1CCOCC1
InChIKey: YDWHNNCMHCFRIL-ZJZJZCOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 638.81, ALogP 2.74, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C/c1ccccc1)CC(=O)N1CCOCC1
InChIKey: YJRMSIGIZFUSEF-DIUKSWKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 637.82, ALogP 2.99, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OCC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: GDXZPGVRXBBEKQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 618.76, ALogP 6.02, HBA 7, HBD 6, PSA 149.02, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(CC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: ASCKRJRRWMTXJM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was evaluated for its inhibitory activity against human beta-3 adrenergic receptor (AR) at a concentration of 100 nM
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.76, ALogP 6.18, HBA 6, HBD 6, PSA 139.79, QED 0.09
Compound (SMILES): Fc1ccc2c(NCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: MWRCDYACTUEODY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 528.69, ALogP 8.29, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ZIDVXYDWJIVBSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain Acetylcholinesterase using acetylthiocholine as substrate in presence of BChE inhibitor ethopropazine by spectrophotometric method
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: WHXABAAQSUQJBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 508.71, ALogP 7.2, HBA 6, HBD 2, PSA 75.62, QED 0.21
Compound (SMILES): CC(=O)NC(C(=O)NCCCC(NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIKey: CRJUWAZRRCGXQE-IFKBPXMASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 668.8, ALogP 2.43, HBA 6, HBD 6, PSA 172.73, QED 0.1
Compound (SMILES): CC(=O)NC(C(=O)NCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIKey: ZMONKGJOFYGVRE-OHDFALRFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 668.8, ALogP 2.43, HBA 6, HBD 6, PSA 172.73, QED 0.1
Compound (SMILES): CC(=O)NC(C(=O)NCCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIKey: WRBCANNMMFZPOQ-FZHRMKIKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 682.82, ALogP 2.82, HBA 6, HBD 6, PSA 172.73, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: HEPJSLRWPWBASH-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 567.69, ALogP 1.61, HBA 8, HBD 3, PSA 133.33, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: GGTRMJYEQCFTPO-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 566.74, ALogP 2.62, HBA 7, HBD 3, PSA 103.37, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: PBNVQWGCOXPACH-LAJGZZDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 552.72, ALogP 2.57, HBA 7, HBD 3, PSA 103.37, QED 0.42
Compound (SMILES): NC(=O)c1cccc(OC[C@@H]2CCCN2)c1
InChIKey: FVUACMFKDIFTSI-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 220.27, ALogP 0.92, HBA 3, HBD 2, PSA 64.35, QED 0.79
Compound (SMILES): CN1CCC[C@H]1COc1cccc(C#N)c1
InChIKey: QEAVZJBKMAPKIC-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 216.28, ALogP 2.03, HBA 3, HBD 0, PSA 36.26, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2N)cc1
InChIKey: QHOIPAPLQLUOOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.49, ALogP 4.37, HBA 5, HBD 2, PSA 90.01, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)cc2N)cc1
InChIKey: HERDQIICMIUXMM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488.49, ALogP 5.13, HBA 6, HBD 2, PSA 99.24, QED 0.39
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(C(=O)O)C(O)CC(=O)O)cc1
InChIKey: BBXRHFBLWJWOCL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.45, ALogP -0.76, HBA 11, HBD 6, PSA 230.77, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1N2C(=O)[C@H](OC)[C@H]2S(=O)(=O)C1(C)C
InChIKey: HFWZNFVHXWXANO-VMHSAVOQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.3, ALogP -1.08, HBA 6, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: MTXKWFYDRJSHRB-CMKODMSKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.49, ALogP 2.06, HBA 6, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): CC(CNC(=O)c1ccccc1N)Cn1ccnc1
InChIKey: AJJFNPLHWVXQLG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.32, ALogP 1.53, HBA 4, HBD 2, PSA 72.94, QED 0.8
Compound (SMILES): CC(=O)/C=C/c1ccccc1
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
Target: Phenol oxidase (SINGLE PROTEIN), Plutella xylostella
UniProt: B5U2Z5
Assay: Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate
Measurement: IC50 = 38310 nM (pChEMBL 4.420000076293945)
Descriptors: MW 146.19, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: BAORUQUJKZMCRU-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 566.7, ALogP 2.22, HBA 7, HBD 3, PSA 120.44, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C)cc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: GUCCZVAQVHBDSM-QBNRJVCRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 818.92, ALogP 0.46, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): Nc1cc(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: WSBHZSVKKICZAF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.49, ALogP 4.62, HBA 5, HBD 2, PSA 90.01, QED 0.43
Compound (SMILES): CN(C(=O)C(F)(F)F)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: CDMMYFXWUKDJJX-SGMGOOAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.42, ALogP 0.86, HBA 6, HBD 0, PSA 101.06, QED 0.5
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NUHWZGMWIJFXIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.48, ALogP 2.01, HBA 6, HBD 5, PSA 168.59, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(=N)N)c2)cc1
InChIKey: LCSLCHZLVKSPQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 466.54, ALogP 2.93, HBA 6, HBD 3, PSA 134.81, QED 0.33
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2Br)c2ccccc2)c1
InChIKey: KAOBTIAENRLCHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 521.42, ALogP 4.73, HBA 4, HBD 3, PSA 108.51, QED 0.31
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCn1ccnc1
InChIKey: NTWWOBKBEOIIPG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.29, ALogP 0.98, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)cc2N)cc1
InChIKey: AMCDXJQVSVQTRW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.49, ALogP 5.25, HBA 5, HBD 2, PSA 90.01, QED 0.42
Compound (SMILES): CO[C@H]1C(=O)N2[C@@H](C(=O)OCC(F)(F)F)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: QHJVLKDJLMKBRQ-VMHSAVOQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.3, ALogP -0.15, HBA 6, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): CC(CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1
InChIKey: FWQVRNKYLGBUSI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.77, ALogP 2.9, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1CCCCCCCCn1ccnc1
InChIKey: YISJKBMVGWYLSG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.87, ALogP 4.29, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): c1ccc(OC[C@@H]2CCCN2)cc1
InChIKey: CVINTVJDIQIIGZ-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1COc1ccccc1
InChIKey: GXHUWYAGVDTPAX-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: ONNAZAHCACRHEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.33, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1[nH]c2ncnc(Oc3cccc(Cl)c3)c2c1C
InChIKey: HVDALGYOLPTPBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.72, ALogP 4.02, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1
InChIKey: CGBDSSPAQSACGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.47, ALogP 4.99, HBA 4, HBD 2, PSA 72.94, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: CHZYPZGOCKQSGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.48, ALogP 3, HBA 4, HBD 3, PSA 108.51, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: DWIWLBLXPKNHIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.42, ALogP 1.46, HBA 5, HBD 3, PSA 117.74, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: DGRVQOCNJOOCIW-QBNRJVCRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 802.92, ALogP 0.82, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XTFNPRDJTOXNCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.48, ALogP 2.3, HBA 5, HBD 4, PSA 148.36, QED 0.34
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H]12
InChIKey: TYBWDBSIVBOJJP-NTDSCLFKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.59, ALogP 4.09, HBA 6, HBD 1, PSA 89.9, QED 0.41
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: IFIFFBWHLKGTMO-SJIDJMGWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.56, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2N)cc1
InChIKey: PHGNPTHVQLHDIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.52, ALogP 4.54, HBA 5, HBD 2, PSA 90.01, QED 0.5
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2ccccc2c1=O
InChIKey: OOSQSIAHNBUJIG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.32, ALogP 1.22, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(Cn1ccnc1)Cn1cnc2ccc(Cl)cc2c1=O
InChIKey: KLPYIRUKYAFLHM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.77, ALogP 2.58, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): CCC/C(C)=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: IEAZBAXMXAEWIL-FDAOGXNOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.71, ALogP 6.39, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): Nc1nc(O)c2c(ccc3c(Br)cccc32)n1
InChIKey: OIQLORKAQCFIIL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.12, ALogP 2.83, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): CCC/C(C)=C/[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: RUUJXRLFCRZHNV-HTMOGKDHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.68, ALogP 6, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccccc2[nH]1
InChIKey: HXNAGYMCTAINEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 275.29, ALogP 1.5, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccccc2s1
InChIKey: HUXFTBDIUUZFRV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 292.34, ALogP 2.23, HBA 6, HBD 1, PSA 80.15, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1COc1ccccc1
InChIKey: UOUQAXWFJSPWFL-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 5166 nM (pChEMBL 5.289999961853027)
Descriptors: MW 205.3, ALogP 2.55, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): c1ccc(OC[C@H]2CCCN2)cc1
InChIKey: CVINTVJDIQIIGZ-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COc1ccccc1
InChIKey: GXHUWYAGVDTPAX-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): N#CCN1CCC[C@H]1COc1ccccc1
InChIKey: UIIKIVZWYIJEHY-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 216.28, ALogP 2.05, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1
InChIKey: OWZOJVUTLCPANC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.47, ALogP 4.69, HBA 5, HBD 2, PSA 82.17, QED 0.51
Compound (SMILES): CC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(CSc3nnnn3C)S[C@H]12
InChIKey: PCVZZJWGMJBSKX-FBMWCMRBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.54, ALogP 2.44, HBA 9, HBD 0, PSA 90.21, QED 0.38
Compound (SMILES): CC1(C)[C@H](C(=O)OCC(F)(F)F)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: NXVVVSMTVSDJKA-KZLJYQGOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.29, ALogP -0.12, HBA 6, HBD 1, PSA 109.85, QED 0.38
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIKey: RSRCHQNINCTHRF-GMXVVIOVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.39, ALogP 1.84, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C(OCc1ccccc1)C1=C(Cc2ccccc2)S[C@@H]2CC(=O)N12
InChIKey: QQLMTGWSUOQSDT-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 3.49, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: IHPYACRQPFUMAM-LJWNLINESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 596.73, ALogP 2.71, HBA 8, HBD 3, PSA 129.67, QED 0.38
Compound (SMILES): CC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: YELWPEUCSMCSPZ-NCZQOOMNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.66, ALogP 5.61, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CSc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: QNALDPHARCAOIP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 257.32, ALogP 2.79, HBA 5, HBD 2, PSA 72.03, QED 0.52
Compound (SMILES): CCCC(C)COc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: BYTFFEIXLYTMEF-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CCC(C)CCOc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: FJMWICTXKAHSOH-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO
InChIKey: DRJKKOJWAZDQPP-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 628.82, ALogP 1.91, HBA 7, HBD 7, PSA 179.91, QED 0.14
Compound (SMILES): CCOC1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(C)C)[C@H]2S1
InChIKey: SELQHZBSAZLCSA-FQNRMIAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.44, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.58