lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to human f9a
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 559.55, ALogP 5.35, HBA 9, HBD 1, PSA 108, QED 0.3
Compound (SMILES): Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CNCC2CC2)cc1
InChIKey: IMHADQMMGOEFNC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 585.59, ALogP 5.79, HBA 9, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): O=C(Cc1cc([N+](=O)[O-])ccc1Cl)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: LOCUKLBIHNVODG-QRWMCTBCSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.94, ALogP 2.41, HBA 6, HBD 4, PSA 138.64, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1[N+](=O)[O-]
InChIKey: UXVYNJKVSCYAKT-MUMRKEEXSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 502.55, ALogP 1.71, HBA 7, HBD 5, PSA 167.74, QED 0.17
Compound (SMILES): CCSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: FYLQQKFPSZIEFS-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 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.45, ALogP 5.04, HBA 4, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1
InChIKey: YZZHYSIHUSTHFU-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483, ALogP 6.72, HBA 6, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1
InChIKey: LCGCBEWDLYYVRE-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 499, ALogP 6.42, HBA 7, HBD 0, PSA 61.94, QED 0.28
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(C(=O)O)n1C
InChIKey: FMZFMQSBRHHJLL-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CNc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: QLVLECDJPJANHQ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.89, ALogP 4.69, HBA 6, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=C(O)c1cccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)n1
InChIKey: YQNNQNMYHRQVKT-BZSJEYESSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.47, ALogP 1.01, HBA 6, HBD 5, PSA 145.69, QED 0.35
Compound (SMILES): CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: KNISWKWBHJJIBH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.29, ALogP 7.3, HBA 4, HBD 1, PSA 49.5, QED 0.34
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XETFRQSXUSJFTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.82, ALogP 7.18, HBA 4, HBD 1, PSA 49.5, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)c(C)c1
InChIKey: GTJMVVDMODCGIU-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 552.79, ALogP 5.63, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: JEAOOPFFJUKNFW-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.33, ALogP 4.89, HBA 3, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: DXCOVFPYYIJJIN-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.31, ALogP 5.43, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)CC(F)(F)F)C4)C3)s2)cc1
InChIKey: VJGMURHBUDRHMU-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.64, ALogP 4.81, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1
InChIKey: GCOHNKLHHSQKLD-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.7, ALogP 4.09, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): N#Cc1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: OMCXRFLATRVRKW-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.53, ALogP 3.58, HBA 7, HBD 2, PSA 126.85, QED 0.51
Compound (SMILES): CCCCS(=O)(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: MGGPIWUPAMCKRL-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 465.62, ALogP 5.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): C=CC[C@H]1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O
InChIKey: NPRGBQREGMCURE-IWVFXYMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.73, ALogP 3.65, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): CCCCc1ccc(C(=O)NC(CS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1
InChIKey: FCBWCNTWSCYTSN-MRTLOADZSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.54, ALogP 2.26, HBA 5, HBD 4, PSA 108.39, QED 0.41
Compound (SMILES): CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CSYGZIDKTHDUHB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 347.5, ALogP 3.05, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: ZCVCAILQYFJDEQ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 315.44, ALogP 3.62, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OCFOPNVRCYYBBM-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 439.56, ALogP 3.35, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CC(C)Sc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: IKJDCTSVMTYEMX-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.48, ALogP 5.43, HBA 4, HBD 1, PSA 66.02, QED 0.6
Compound (SMILES): Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: UYQXOWNDGIWQTI-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.33, ALogP 3.93, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1
InChIKey: IUOQIICLQXRPBG-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 513.02, ALogP 6.81, HBA 7, HBD 0, PSA 61.94, QED 0.25
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(C#N)c3)cc2)c(C(=O)O)n1C
InChIKey: RXPDWHUHHQMZGM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C
InChIKey: FTBDCNMILMQXBY-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 89.81, QED 0.75
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)c(O)c21
InChIKey: IEHJRJWSICTKNL-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.36, ALogP 4.5, HBA 4, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: KIXCGIWYNAHLMR-QRWMCTBCSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.53, ALogP 3.09, HBA 7, HBD 4, PSA 151.78, QED 0.18
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DPUDSUKLVWJOHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.4, ALogP 7.01, HBA 4, HBD 1, PSA 49.5, QED 0.35
Compound (SMILES): C[N+](C)([O-])c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: AKXCOQICNDOOTF-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 359.46, ALogP 2.58, HBA 7, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3cccc(F)c3)nc2O)CC1
InChIKey: ZLYGRQKWDPUJEL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 620.61, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: PUSSNOHHCKDXMM-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 576.73, ALogP 6.33, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CC)(C(=O)OC)c1ccccc1
InChIKey: PDENOBIOQDVWAN-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 497.86, ALogP 5.96, HBA 4, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCOCC5)C4)C3)s2)cc1
InChIKey: VUEKLYJDAQIFJI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 512.68, ALogP 3.53, HBA 6, HBD 1, PSA 74.35, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCCCC5)C4)C3)cc2)cc1
InChIKey: CIPAOWLQTIPSII-WUFINQPMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.68, ALogP 4.74, HBA 3, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2ccnc2O)CC1
InChIKey: YVBCJVRZDRSRKK-QFIPXVFZSA-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 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 526.52, ALogP 3.71, HBA 6, HBD 2, PSA 103.06, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2CN1c1cccc2c1C1CCCN1C2=O
InChIKey: DIZPSQQGONUJBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.53, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: PXBYYUCAEWRQSZ-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.64, ALogP 6.24, HBA 4, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): C=CC[C@@H]1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O
InChIKey: NPRGBQREGMCURE-HFASVGIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.73, ALogP 3.65, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: DESRIHHDJCUSEM-AARCXHMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 606.79, ALogP 4.32, HBA 6, HBD 1, PSA 96.38, QED 0.31
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: IHLPNVVXUCBVBS-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.6, ALogP 5.09, HBA 6, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: PJMGUOBHINXUAY-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.6, ALogP 4.95, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: RGNDRWVROQMEET-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.56, ALogP 3.35, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: ZCIPBCBYSLHGOA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.56, ALogP 3.35, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1
InChIKey: JTBGUPHSMQLZDS-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.37, ALogP 5.17, HBA 2, HBD 2, PSA 66.23, QED 0.7
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: SOOVFVIRAAYMHK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.39, ALogP 5.18, HBA 3, HBD 1, PSA 55.37, QED 0.72
Compound (SMILES): Cn1c(Br)c(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: GBUJJYBSRJRTJJ-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 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.23, ALogP 4.69, HBA 3, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GBYGZYDTFFMMED-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 409.53, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): N=C(N)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)[C@H](NC(=N)N)[C@@H](O)[C@@H]1O
InChIKey: BNWODYWXZNMCKX-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.53, ALogP -7.02, HBA 10, HBD 16, PSA 346.98, QED 0.12
Compound (SMILES): COc1c(C(=O)O)ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12
InChIKey: OLDMAEUPUKLRQE-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.39, ALogP 4.8, HBA 4, HBD 1, PSA 64.6, QED 0.74
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)c(Cl)c21
InChIKey: ONAQPZSPGDDIDY-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.81, ALogP 5.45, HBA 3, HBD 1, PSA 55.37, QED 0.69
Compound (SMILES): CN(C)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: CBKMKLAHBXYTHL-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 460.99, ALogP 5.44, HBA 6, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: IYAIXFTUGYGMST-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.76, ALogP 5.62, HBA 4, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)c1
InChIKey: VFSPDTHUIIZSFQ-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 632.64, ALogP 5.38, HBA 7, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(F)cc3)nc2O)CC1
InChIKey: KBKOAPIGELJVLI-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 620.61, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.29
Compound (SMILES): Cc1ccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)cc1
InChIKey: TVKGGZQHIITATF-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 616.64, ALogP 5.68, HBA 6, HBD 2, PSA 103.06, QED 0.3
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)N(C)C)c1ccccc1
InChIKey: OYDVTUOOJHLOCO-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 462.43, ALogP 4.83, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AVLKVXRYNFBRCI-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 447.38, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCOCC5)C4)C3)cc2)cc1
InChIKey: JWONWPTUHWWFID-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.65, ALogP 3.59, HBA 4, HBD 0, PSA 56.33, QED 0.64
Compound (SMILES): CC(C)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: ACRITJBLUVYWQP-VWLOTQADSA-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 = 5337 nM (pChEMBL 5.269999980926514)
Descriptors: MW 568.6, ALogP 4.83, HBA 6, HBD 2, PSA 103.06, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N)cc2)cc1
InChIKey: UMOOHVJAQIOYPE-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 345.45, ALogP 4.88, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCO)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: BLSNPKDSVTUIHC-BXTSTYNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.71, ALogP 2.46, HBA 7, HBD 2, PSA 116.61, QED 0.39
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: SOIPFVFRBJCCLH-UWJYYQICSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.5, ALogP 3.58, HBA 6, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIKey: VVPSHHIMDSUHCQ-YJBOKZPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 475.51, ALogP 3.78, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)cnc12
InChIKey: CKBRNWVVQAJBLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human f10a
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 491.56, ALogP 4.33, HBA 9, HBD 1, PSA 108, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: IRTMVJNCMPHILQ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.49, ALogP 2.11, HBA 3, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LQEIDTKXJQSMDP-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.51, ALogP 2.5, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GGQLFJONUYDABC-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 395.5, ALogP 3.88, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Oc2ccccc2)cc1C
InChIKey: QAGQATKSRHKVBL-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 473.57, ALogP 5.53, HBA 5, HBD 2, PSA 79.9, QED 0.45
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@H](N)[C@@H](O)[C@@H]1O
InChIKey: QTRIISZARNPMOS-KXJULSOVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.4, ALogP -5.8, HBA 10, HBD 9, PSA 241.84, QED 0.17
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)c1
InChIKey: DLYZTARPCXSNNB-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.55, ALogP 5.4, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COC(=O)c1c(C(=O)O)ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12
InChIKey: INDQEDNRNWCLQM-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 367.4, ALogP 4.58, HBA 5, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GMSMRDONKXHVKL-WHCXFUJUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.51, ALogP 2.4, HBA 4, HBD 5, PSA 111.29, QED 0.34
Compound (SMILES): CCN(CC)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: GNMGUQXSPWNRIU-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.04, ALogP 6.22, HBA 6, HBD 0, PSA 51.02, QED 0.27
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1Cc1cccc2cc(CN3CCCC3)cnc12
InChIKey: GIAQPLBOFJKHSL-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.03, ALogP 5.97, HBA 6, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): COc1cc(-n2cnc3ccc(Oc4ccccc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: NBBIVHBNKNYIDY-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 457.53, ALogP 4.66, HBA 7, HBD 0, PSA 65.82, QED 0.38
Compound (SMILES): COc1cc(-n2cnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIKey: IMKKALIISKDDTK-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.53, ALogP 4.66, HBA 7, HBD 0, PSA 65.82, QED 0.38
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HFFCHXHRFPTTEV-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 461.4, ALogP 5.06, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AQQQQVJBCMSSHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)cc1
InChIKey: YOMNEKGAHNVLSW-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.76, ALogP 5.67, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCNc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: XGJOAVFBZXEYLQ-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.53, ALogP 6.12, HBA 3, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NC3CCCC3)cc2)cc1
InChIKey: BLSWNJAPQMAPOE-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.57, ALogP 6.65, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CC3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: ZPHLTPTULPCICG-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.7, ALogP 3.24, HBA 6, HBD 1, PSA 96.38, QED 0.47
Compound (SMILES): CCCn1c(N(C)C)nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIKey: RQKILWARSODQOL-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 463.99, ALogP 5.59, HBA 7, HBD 0, PSA 55.95, QED 0.34
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GMITXZKKLJUEMR-CYFREDJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.63, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)N2C(=O)C3(CCOCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: IDMDHWCTVXSCOE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.67, ALogP 3.81, HBA 6, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): O=C(NCC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YBQCODYUHNADGA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.45, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MRSNTCWKEBKGNJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.55, ALogP 3.81, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccc2C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LTBCFIMWJZFHPT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CLOXGPRROIYAAA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ZJUCJJGRDRDRFU-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 501.7, ALogP 5.85, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: OATVXMWRDWUMLV-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 484.64, ALogP 5.44, HBA 4, HBD 3, PSA 73.47, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIKey: AENNLOUNPCFAFV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.59, ALogP 5.57, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)N(C)c2ccccc2)cc1C
InChIKey: LDTSYWQDZCFPED-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 486.62, ALogP 5.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1
InChIKey: ZYJQVJKEBFTNEB-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.55, ALogP 5.4, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: POVBDVAIZBMEME-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.87, ALogP 4.95, HBA 5, HBD 1, PSA 63.57, QED 0.46
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@@H](O)[C@@H]1O
InChIKey: MJDIIYAZCZSKFZ-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
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@H](N=C(N)N)[C@@H](O)[C@@H]1O
InChIKey: WCKLBFAOHCYWQH-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.44, ALogP -6.49, HBA 10, HBD 10, PSA 280.22, QED 0.15
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1Cc1cccc2cc(CN3CCC(O)CC3)cnc12
InChIKey: DOSLTOINSAMWEA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 517.05, ALogP 5.33, HBA 7, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): COc1cc(-n2nnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIKey: WYWMGBWLBPEQCO-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.52, ALogP 3.93, HBA 7, HBD 0, PSA 69.48, QED 0.43
Compound (SMILES): COc1cc(-n2nnc3ccc(Oc4ccccc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: LAMKTMOVTMMZSL-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.52, ALogP 4.06, HBA 8, HBD 0, PSA 78.71, QED 0.39
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CO)c1ccccc1
InChIKey: QTIICHXFYACDHK-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 441.8, ALogP 5.21, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3F)cc2)cc1
InChIKey: UGXJWTXKLFUPOE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.42, ALogP 5.44, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: UXMOTQQBJYIIBN-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 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.48, ALogP 5.26, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NO)cc2)cc1
InChIKey: RLEAUROACDNWHS-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.45, ALogP 5.1, HBA 4, HBD 3, PSA 74.25, QED 0.57
Compound (SMILES): CCCn1c(N(C)C)nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc21
InChIKey: FZOVBXPXMLCZQB-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 463.99, ALogP 5.59, HBA 7, HBD 0, PSA 55.95, QED 0.34
Compound (SMILES): COc1ccc(Cn2c(N(C)C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1
InChIKey: IZGQPQGDFZGRAJ-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 542.06, ALogP 6.24, HBA 8, HBD 0, PSA 65.18, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCN=[N+]=[N-])OC[C@@H]2Cc2ccccc2)cc1
InChIKey: UDYOJVCTBJONLW-BXTSTYNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 585.73, ALogP 3.78, HBA 7, HBD 1, PSA 145.14, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCC(N)=O)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: JHFLECJGWVTYJX-BXTSTYNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.74, ALogP 2.34, HBA 7, HBD 2, PSA 139.47, QED 0.35
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: WHBDOPKKFKNZRI-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 591.67, ALogP 5.92, HBA 6, HBD 2, PSA 89.13, QED 0.32
Compound (SMILES): O=C(NC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NWWZZPCDHOXVSZ-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.41, ALogP 2.01, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): CCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SMBXAXBAAIGIAK-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.47, ALogP 2.74, HBA 2, HBD 2, PSA 44.37, QED 0.84