lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OYDLKUZQSIKGSE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 319.49, ALogP 3.13, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1
InChIKey: APMDVWNRFWPHLV-MBSDFSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.61, ALogP 4.61, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GERRKEBMNXKXPB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(NCC1CCN(C(=O)c2cccnc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XGGCLKGRIOZBMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc2ccccc2c1
InChIKey: JLXHGFWAMLYKBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 507.63, ALogP 6.03, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C
InChIKey: XPNIAZZIDVYNBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 4.96, HBA 5, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)ccc1F
InChIKey: SUXUDRZHKMVXQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.54, ALogP 5.54, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: ZPDRGOJGQGWHOF-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.49, ALogP -7.17, HBA 10, HBD 11, PSA 318.6, QED 0.13
Compound (SMILES): NC(N)=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UTIKCPMQLFAMCZ-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 448.49, ALogP -7.17, HBA 10, HBD 11, PSA 318.6, QED 0.13
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cnc3c(Cn4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cccc3c2)CC1
InChIKey: BQQLDSTUSYLRGE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 580.14, ALogP 4.45, HBA 8, HBD 0, PSA 88.4, QED 0.3
Compound (SMILES): COc1cc(-n2nnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIKey: YOMBUIQLNXVAJU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.52, ALogP 4.06, HBA 8, HBD 0, PSA 78.71, QED 0.39
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)s2)cc1
InChIKey: VDFNZCNVABZJBB-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.67, ALogP 4.32, HBA 4, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)cc2)cc1
InChIKey: NPGGOUFGMBNMGS-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.64, ALogP 4.25, HBA 3, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCCOc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: RCDGKLYCGKGHEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.51, ALogP 6.09, HBA 3, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C#N)cc2)cc1
InChIKey: LVPDLMHLHMXBST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 355.44, ALogP 5.17, HBA 3, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(C)(=O)=O)cc2)cc1
InChIKey: OYCQUYAYRQQCMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.54, ALogP 4.67, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CN(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O
InChIKey: HRBRCSKTQVXFPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.57, ALogP 4.69, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(N(C)C)nc3ccc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cc32)cc1
InChIKey: MHLVGKWMEPPXSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.06, ALogP 6.24, HBA 8, HBD 0, PSA 65.18, QED 0.25
Compound (SMILES): CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCO
InChIKey: NFJNDCDJCMFMRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.97, ALogP 4.18, HBA 8, HBD 1, PSA 76.18, QED 0.42
Compound (SMILES): CCCCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FTNAVCVMGWLLJE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.52, ALogP 3.52, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZCGIFNKYJVHTL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a probe such as dansyl, fluoracein, luciferase, green fluorescent protein or other reagent. The enzyme can be assayed by its hydration of EETs, its hydrolysis of an epoxide to give a colored product. The assays are normally carried out with a recombinant enzyme following affinity purification.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.54, ALogP 3.92, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: RICDSBLCNIHBIZ-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 473.63, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: PWHMHYABVVSVNQ-CPJSRVTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 487.66, ALogP 5.39, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccncc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZEFJJQVLJWSOFH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: QHDSXIUQMDHLCI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.51, ALogP 2.2, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C
InChIKey: NERZZHAUEVWREN-RVDMUPIBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.61, ALogP 5.57, HBA 4, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2c(C#N)c(CC)n(C)c2C(=O)O)cc1
InChIKey: RRTZAZILIGMFDG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.44, ALogP 4.89, HBA 4, HBD 1, PSA 75.25, QED 0.67
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(F)c(F)c1
InChIKey: OBHFOTLCPRPWNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.51, ALogP 5.37, HBA 4, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1cccc(F)c1
InChIKey: QXGAUBMIKBEJAL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.52, ALogP 5.23, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): NC(N)=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N=C(N)N)C[C@@H]2N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: IFOYSUCQYKQOEX-KXJULSOVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.49, ALogP -7.17, HBA 10, HBD 11, PSA 318.6, QED 0.13
Compound (SMILES): NC(N)=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: AXXFTNPLLFKBSI-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.49, ALogP -7.17, HBA 10, HBD 11, PSA 318.6, QED 0.13
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1F
InChIKey: BFSQSXYELOIUJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in 1321N1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.41, ALogP 3.51, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N(C)C)c1ccccc1
InChIKey: JFQRHNPSAQDYTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 448.41, ALogP 4.65, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCC5CCOCC5)C4)C3)s2)cc1
InChIKey: CMZKDCBTHAAMJQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.73, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCO)C4)C3)cc2)cc1
InChIKey: OCHVLEMQSDNOOG-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 464.61, ALogP 2.84, HBA 4, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)NC)c1ccccc1
InChIKey: VYMLRIABXQHHAB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 478.43, ALogP 4.33, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): C[n+]1ccccc1C=NO
InChIKey: JBKPUQTUERUYQE-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CC(=O)O)cc1)c1ccccc1
InChIKey: NIFOQZBOAOCXKN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.93, ALogP 6.93, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): CN(C)c1nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2n1CCO
InChIKey: RJZWWGQFGCBYKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.97, ALogP 4.18, HBA 8, HBD 1, PSA 76.18, QED 0.42
Compound (SMILES): O=C(O)c1cc(O)cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1
InChIKey: PGYPBHRBMFXDCC-ZYMOGRSISA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.48, ALogP 1.32, HBA 6, HBD 6, PSA 153.03, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cnc12
InChIKey: CRWZCCGACHVJJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.63, ALogP 4.73, HBA 11, HBD 1, PSA 134.3, QED 0.27
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCSCC1
InChIKey: GTULEBHQFAVTAZ-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.7, ALogP 4.95, HBA 5, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCS(=O)(=O)CC1
InChIKey: ZRSFBDGSGFINTI-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.7, ALogP 3.63, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AWXWKJFTKSEYNE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.54, ALogP 2.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1C
InChIKey: OEBDOFXKWLNXSK-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 497.64, ALogP 5.66, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12
InChIKey: NFOKXIAVRFOTIL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 333.43, ALogP 5.82, HBA 2, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)O)n1C
InChIKey: BFVMMSQKTYYTMS-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.48, ALogP 5.21, HBA 4, HBD 1, PSA 66.02, QED 0.62
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIKey: QZYOGWGIQJFWQU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCC1
InChIKey: NXWVUJRSTBFBAT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 296.33, ALogP 4.11, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): O=C(O)c1ccc2c(C3CCCC3)c(-c3ccoc3)[nH]c2c1
InChIKey: BLBBWYDVOZQBRR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.34, ALogP 4.78, HBA 2, HBD 2, PSA 66.23, QED 0.73
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIKey: MYLJUTRJQNTPBA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.37, ALogP 4.79, HBA 3, HBD 1, PSA 55.37, QED 0.76
Compound (SMILES): CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: QOTAGIXKWLAMEW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.91, ALogP 4.71, HBA 6, HBD 1, PSA 66.81, QED 0.46
Compound (SMILES): CC(C)Nc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: JVDKBJMEHYWUSI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.94, ALogP 5.46, HBA 6, HBD 2, PSA 75.6, QED 0.39
Compound (SMILES): COc1cc(N2C(=O)c3ccc(-c4ccccc4)cc3C2=O)ccc1OCCN(C(C)C)C(C)C
InChIKey: CKJBUKTWDMJAPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.59, ALogP 5.66, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCCCC1)c1ccccc1
InChIKey: WNWFTAJJMGMWDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.47, ALogP 5.58, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: GYWGXEGOXODOQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.46, ALogP 2.58, HBA 7, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C5CCOCC5)C4)C3)s2)cc1
InChIKey: XJRFMPNQRSQOOQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.73, ALogP 4.43, HBA 5, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C)C4)C3)s2)cc1
InChIKey: RSDHWPCDLAICEZ-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.64, ALogP 3.88, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)N(C)C)c1ccccc1
InChIKey: HSXPHPZTVBAFKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.46, ALogP 4.67, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: QGRQWRDAMFVQJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.93, ALogP 7.09, HBA 5, HBD 1, PSA 59, QED 0.22
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIKey: FJTZZSUSVZOHJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 589.96, ALogP 7.32, HBA 4, HBD 2, PSA 70, QED 0.23
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: UHWUDNGZHRLVOI-MBSDFSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.58, ALogP 3.5, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GDNNTWIIBVVEBQ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 447.55, ALogP 3.11, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)CC1
InChIKey: XIEFYDOZNUXQSB-FNZWTVRRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530.69, ALogP 4.07, HBA 5, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): O=C(NC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZMZZNRRWJYDIB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.42, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C
InChIKey: DWQLOSQJDHUBFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 5.1, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1c(-c2ccoc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12
InChIKey: XJFQNIWFGNODNT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.39, ALogP 5.41, HBA 3, HBD 1, PSA 55.37, QED 0.7
Compound (SMILES): Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIKey: IMSIOMFFQIHTHR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.42, ALogP 4.99, HBA 3, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)c(C(=O)O)n1C
InChIKey: BSLZSHYFNKRGBD-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)c(C(=O)O)n1C
InChIKey: ONOQSBGHIPAOLO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(C3CCCC3)c(-c3ccoc3)oc2c1
InChIKey: VVYCBGONBZRMSD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 296.32, ALogP 5.05, HBA 3, HBD 1, PSA 63.58, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(C3CCCC3)c(-c3ccoc3)sc2c1
InChIKey: AIXRPUVFNIUPFH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.39, ALogP 5.52, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(NC3CC3)nc2c1
InChIKey: IZFIBMWWSGZPCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.92, ALogP 5.22, HBA 6, HBD 2, PSA 75.6, QED 0.41
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCCC3)nc2c1
InChIKey: XZVGIPQQAGNDJX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 447.95, ALogP 5.24, HBA 6, HBD 1, PSA 66.81, QED 0.41
Compound (SMILES): COc1cc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1
InChIKey: ZDGYXCYBIRHUNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.51, ALogP 4.76, HBA 6, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): COc1cc(N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1
InChIKey: VLXYEPPEMAMNJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.53, ALogP 4.71, HBA 6, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCOCC1)c1ccccc1
InChIKey: CWFLKUZQTTZOMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 490.44, ALogP 4.43, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC)c1ccccc1
InChIKey: GXMQHNQBWIJYMO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.39, ALogP 4.91, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COc1ccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)cc1
InChIKey: RZCZMHLYARTHBR-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 632.64, ALogP 5.38, HBA 7, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: GKEKPKLHTCVFPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.43, ALogP 5.43, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ncccc3C)cc2)cc1
InChIKey: NXTZOLLFVRMMIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 318.38, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)nc2O)CC1
InChIKey: WLAPVVOVXLVYDS-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 686.61, ALogP 6.27, HBA 7, HBD 2, PSA 112.29, QED 0.23
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(OC(F)F)cc3)nc2O)CC1
InChIKey: GXUGBCNOHATAEU-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 668.62, ALogP 5.98, HBA 7, HBD 2, PSA 112.29, QED 0.24
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccn3)nc2O)CC1
InChIKey: GLDCZEIFTKNZAP-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 603.61, ALogP 4.77, HBA 7, HBD 2, PSA 115.95, QED 0.34
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(Cc3ccccc3)nc2O)CC1
InChIKey: VTFMXSXRVJOFLQ-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 616.64, ALogP 5.3, HBA 6, HBD 2, PSA 103.06, QED 0.31
Compound (SMILES): COC(=O)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: KIHXEVMTNVOLQM-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.56, ALogP 3.49, HBA 8, HBD 2, PSA 129.36, QED 0.44
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2nc(-c3ccccc3)nc2O)CC1
InChIKey: SAPYIDWHUPVUPO-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 603.61, ALogP 4.77, HBA 7, HBD 2, PSA 115.95, QED 0.34
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c4ccccc4ccc32)CC1
InChIKey: LEWJHLVBGYAYCA-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.64, ALogP 6.01, HBA 6, HBD 2, PSA 103.06, QED 0.26
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccccc3)NC2=O)CC1
InChIKey: UUIQYQXDPFNCKH-NMXAJACMSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 604.63, ALogP 4.7, HBA 4, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccccn3)NC2=O)CC1
InChIKey: OMRUELRQHOQYQY-WKDCXCOVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 605.62, ALogP 4.09, HBA 5, HBD 2, PSA 110.24, QED 0.46
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CC(=O)OC)cc1)c1ccccc1
InChIKey: DCMCTSPBOPLCIX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.96, ALogP 7.01, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): O=C(N[C@@H](CO)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: XUJLISIHNHPVBN-GGAORHGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 477.58, ALogP 2.47, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NLGBNJOFYGIGRX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.52, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IRECNBVAXAEKPM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C(C)C)cc3)c(C)nc12
InChIKey: KLMPGRJKGKGQNY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 533.64, ALogP 5.42, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIKey: WHSXRGPSUZRDJN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(Cc2nc4cc(Cl)c(F)cc4[nH]2)C3C2CCN(CC3CC3)CC2)c1
InChIKey: AKISUPSPJIOWRG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.11, ALogP 7.12, HBA 4, HBD 1, PSA 58.95, QED 0.28
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)O)n1C
InChIKey: OQBPVPMUCZTJAB-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)c(C(=O)O)n1C
InChIKey: JPAOOYFLLXHRNZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)S(=O)(=O)C(c1ccoc1)=C2C1CCCC1
InChIKey: MMYJCACUSCQHJG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.82, HBA 4, HBD 1, PSA 84.58, QED 0.91
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: ACMBTHUEHVRJAL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.98, ALogP 5.63, HBA 6, HBD 1, PSA 66.81, QED 0.38
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCOCC3)nc2c1
InChIKey: LKCIPZGUUMUXSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.95, ALogP 4.48, HBA 7, HBD 1, PSA 76.04, QED 0.43
Compound (SMILES): COc1cc(N2C(=O)c3ccc(Sc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1
InChIKey: ZCSWAEPCJGEENG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.58, ALogP 5.12, HBA 6, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): COc1cc(-n2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: QADPAXYXCJJBLF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 475.98, ALogP 5.19, HBA 6, HBD 0, PSA 56.59, QED 0.37
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(CC)(C(=O)OC)c1ccccc1
InChIKey: WRDYYYJMUBDBTD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.42, ALogP 5.3, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: UZCFIKNKDKLQBQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.79, ALogP 5.71, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: BTVMUWLBLAXOPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 306.34, ALogP 4.45, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PPTZFUBUCGIWNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.8, ALogP 4.96, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CCC(=O)OC)cc1)c1ccccc1
InChIKey: UUUSQFKWCMPEFI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 603.99, ALogP 7.4, HBA 5, HBD 1, PSA 59, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: BFUHRLBXRMHVOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.61, ALogP 6.1, HBA 4, HBD 2, PSA 88.16, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3CO)cc2)cc1
InChIKey: FUKIMKAXNJAMDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 360.46, ALogP 4.79, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: YVNKVURFOBPKHU-DGPALRBDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.7, ALogP 4.7, HBA 6, HBD 1, PSA 80.34, QED 0.42
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: VJUQPOHHLBRDOA-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.63, ALogP 4.24, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccnc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MDTRXHNMVNACLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccncc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WQEIIYIUPCOEEV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.51, ALogP 2.95, HBA 3, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(-n2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)cc1
InChIKey: SJZACGUSACJVDL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 545.53, ALogP 5.04, HBA 9, HBD 1, PSA 108, QED 0.32