lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-HPFTUNAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: PKIQNWKDXXJYBG-URWVJFAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-GKDRSCNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-UDDHTIPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-MRDDCRTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-ICIJNMKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): CC(=O)N1[C@@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: JEEAFFSWWPOGQH-SCXTWHPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 294.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 515.61, ALogP 2.56, HBA 6, HBD 3, PSA 102.34, QED 0.58
Compound (SMILES): CC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: MYODBFDFOZCQQY-VIINOKDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: AZMGIQCUOOBAMG-HPFTUNAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: NDMFRQPBDUUJJE-XTRGGOARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 543.66, ALogP 2.63, HBA 6, HBD 3, PSA 102.34, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-JKSUJKDBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at recombinant rat TRPA1 stably expressed in HEK293 cells assessed as increase in intracellular calcium release by Fluo-4AM dye based fluorescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C)c2oc1=O
InChIKey: VTNSBOAHAFEBKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O
InChIKey: GQLJOWDFHDEIRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor transfected in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant hexaHis-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by colorimetric assay
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 216.16, ALogP 2.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: UYMRFLAHRMRHGI-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor by radioligand displacement assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 748.88, ALogP -2.06, HBA 10, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2cc(=O)oc3ccccc23)cc1OC
InChIKey: JRVLNTOUKTYYKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.45, ALogP 3.33, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIKey: NFMBFEXVERYBMM-XBXARRHUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2)NO
InChIKey: APXBMYOOUQRNRA-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 after 15 mins by fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.48, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: QNKGHYKEYDAGTJ-VQHVLOKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.44, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2C1c1ccccc1
InChIKey: YWXDSKQZJXAVFZ-XLNRJJMWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.6, ALogP 2.63, HBA 8, HBD 0, PSA 73.13, QED 0.52
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: NTHTVBYMCWQXSW-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.94, ALogP 3.46, HBA 6, HBD 2, PSA 99.18, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: JYCLAJAFMTWABG-LMOVPXPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 473.56, ALogP 2.26, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): Nc1ncc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-XFULWGLBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: FEILVNBXMTYMBP-UXRSAYELSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 473.56, ALogP 2.26, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VTUBEKVHUQCUPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 357.41, ALogP 3.81, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: RYWAXLZIHSGNRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of platelet COX1 in human whole blood assessed as inhibition of serum TXB2 production after 1 hr by radioimmunoassay
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: LMHQKZVIOJYAMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 339.42, ALogP 3.67, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: NHHJLPQZUMSEBT-MTJSOVHGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.42, ALogP 3.8, HBA 5, HBD 1, PSA 71.66, QED 0.43
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IIDJCGCOUJTLRH-MTJSOVHGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.42, ALogP 3.8, HBA 5, HBD 1, PSA 71.66, QED 0.43
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: GTBJBJZQCTWUMK-JJFYIABZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of monocyte COX2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 production after 24 hrs by radioimmunoassay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 390.41, ALogP 3.94, HBA 5, HBD 1, PSA 71.66, QED 0.42
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: MLIVTOYHMFZQFE-MOSHPQCFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.43, ALogP 3.66, HBA 5, HBD 1, PSA 71.66, QED 0.44
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGZRBPKGKADYLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of platelet COX1 in human whole blood assessed as inhibition of serum TXB2 production after 1 hr by radioimmunoassay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: JAXSFVHEUPGKCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 372.4, ALogP 4.01, HBA 4, HBD 0, PSA 62.86, QED 0.7
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: SNUBEPJZUOUKOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.42, ALogP 3.73, HBA 4, HBD 0, PSA 62.86, QED 0.73
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2O)O1
InChIKey: OVWYWXFYWKQHHN-WCQYABFASA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 278.3, ALogP 1.65, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
InChIKey: WUSQLZFLWMEOCU-WDEREUQCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.1, ALogP 3.47, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3)O2)O1
InChIKey: IMYQAUYSYBBAGZ-MELADBBJSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 262.3, ALogP 2.19, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C1C=CC[C@H](C[C@H](F)CCc2ccc(O)cc2)O1
InChIKey: BKRSPZUJZJIEKE-TZMCWYRMSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 264.3, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3O)O2)O1
InChIKey: COTJJLDDXIOUDJ-RWMBFGLXSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.3, ALogP 1.89, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: UIKTZFBTSQXZAS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 5.1, HBA 6, HBD 0, PSA 75.6, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: FQJGLFZIJDNUCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 5.09, HBA 5, HBD 0, PSA 51.81, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1
InChIKey: PFSOTOJNKFKFFB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.38, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
InChIKey: XOXJFSRAOYMCPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.25, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1
InChIKey: WJCNROIVPXENEU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 4.92, HBA 7, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: FRXDRZHYTZXJJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 5.7, HBA 6, HBD 0, PSA 57.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1
InChIKey: PPIPFZAGLGRLCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.48, ALogP 5.3, HBA 8, HBD 0, PSA 90.4, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: GUASZRAHLZIIEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 5.43, HBA 7, HBD 0, PSA 66.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: ILMCPEAFWSFNIE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: BAMRUHLBPZRRIX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQQZTHUGRVIEQX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: PMMSNAUVALVAPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 5.47, HBA 6, HBD 0, PSA 57.38, QED 0.41
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: IUEJEHPLFBVXJH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 5.75, HBA 6, HBD 0, PSA 57.38, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
InChIKey: SWZAXOLMRPWGRZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.51, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: ZYDQWWRARYHYHC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.48, HBA 7, HBD 0, PSA 66.61, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: DCGUJHVTKLSRJF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: CBQODTLCGVMLQR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SOTUJQRAYBWHFK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: QMPGEDNNYDQBID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: OTKVWQZLCANFNT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.1, HBA 6, HBD 0, PSA 61.04, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: UNXKPCQXZUAGGJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIKey: FWRXPBSHAIFMGA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PSLRGVBAUBPLDY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 5, HBA 7, HBD 0, PSA 94.95, QED 0.26
Compound (SMILES): O=C1C=C(Oc2ccccc2)c2ccccc2C1=O
InChIKey: AZQNFPDZRXCTIE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 250.25, ALogP 2.87, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BNKIIBMIIHNZAX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 280.28, ALogP 2.88, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4cccc(Cl)c4)cc3o2)CC1
InChIKey: NWBAZJMRCNTREE-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc3oc(N4CCC(C(=O)N[C@H]5CCC[C@H](CO)C5)CC4)nc3cc2Cl)cc1
InChIKey: HMZDHHVYOLJNDW-RXVVDRJESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.05, ALogP 5.43, HBA 6, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)cc3o2)CC1
InChIKey: YATMRLYLMOKCTA-LPHOPBHVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.99, ALogP 5.93, HBA 6, HBD 2, PSA 87.83, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: JSQIKKVBLLHQSQ-AWJAZODESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Receptor Binding Assay :     120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.    The binding reaction was stopped by rapid filtration through Unifilter GF/C plates (presoaked in 0.3% (v:v) BSA).    Plate was washed three times with ice cold wash buffer.    The filtration plates were dried at 37° C. overnight.    50 μL of scintillation cocktail was added to each well.    Radioactivity was determined using MicroBetaTriluxmicroplate scintillation counter.
Measurement: Ki = 0.898 nM (pChEMBL 9.050000190734863)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccccc1F
InChIKey: PWLRRJAFPMHNQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 381.5, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCCC(C(=O)O)C4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: GZQSGMYGOABEQH-GNFRJPFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3cnc(N)s3)OC2=O)cc1.O=C(O)C(F)(F)F
InChIKey: IDAJHZVJCZGTOR-KHTASDDNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 473.56, ALogP 2.4, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C(=O)C1.O=C(O)C(F)(F)F
InChIKey: HAKGUURCZGJXSC-GPPWNDLUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 487.54, ALogP 1.79, HBA 9, HBD 2, PSA 144.16, QED 0.56
Compound (SMILES): CCOC(=O)C1(C)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: CCLUZRRLSYZDMH-WFOOPUOOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 501.57, ALogP 2.18, HBA 9, HBD 2, PSA 144.16, QED 0.43
Compound (SMILES): CC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: CHFBVHCICXJKOU-VYTWEFSNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.51, ALogP 1.7, HBA 8, HBD 3, PSA 155.16, QED 0.54
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-FTBISJDPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-VZYDHVRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-BQAIUKQQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-GNAFDRTKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-BDQAORGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-VEIFNGETSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: QHNDQSFXGBRBLM-BOXHHOBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 451.53, ALogP 2.39, HBA 6, HBD 4, PSA 131.98, QED 0.36
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1
InChIKey: WFZLHUOIYYTIIJ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 500.98, ALogP 3.46, HBA 7, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)c(N)c4)OC3=O)cc2)CC1
InChIKey: WFZLHUOIYYTIIJ-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 500.98, ALogP 3.46, HBA 7, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): Nc1cc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): Nc1cc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)c(-c2noc(=O)[nH]2)c1
InChIKey: ZVUWJYVUOOSAAR-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 541.95, ALogP 2.74, HBA 8, HBD 3, PSA 158.07, QED 0.41
Compound (SMILES): COc1cccc(Cc2ccnn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: KQXIVNGFJGYBKE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.29, ALogP 3.24, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIKey: QPAXHVPVXIAMHT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 503.34, ALogP 3.65, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): COc1cccc(Cc2cc(C(C)C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IJHCATOAXCRMJB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.37, ALogP 4.37, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): COc1cccc(Cc2cc(C3CCCCC3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: SYXGSLHNPIOSGT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.43, ALogP 5.29, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: FQGGSTQSDVYXIC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.38, ALogP 4.91, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: OMHHLYIMYPHLCD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 3.88, HBA 7, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: ZKWLOPBDSPJHCJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.48, ALogP 4.29, HBA 5, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: VROSUPCUGJFTRW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.41, ALogP 4.97, HBA 6, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: XYHVOCYINSAYHT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.53, ALogP 3.94, HBA 8, HBD 1, PSA 91.68, QED 0.44
Compound (SMILES): COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: SQNPGQUQGQNXHK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 4.35, HBA 6, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(OC)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: ZWGMKUNSHWUUJH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.41, ALogP 4.92, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: NELZWWAIOGCPRE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 3.89, HBA 8, HBD 1, PSA 100.91, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(Cc3cccc(OC)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: QNEIUZOSVVSZRQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.5, ALogP 4.3, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: WULQXLHBKOYXTP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.83, ALogP 5.56, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: UVHMOGSFNIWYNK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.94, ALogP 4.53, HBA 7, HBD 1, PSA 91.68, QED 0.4
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(Cl)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: GQCTVNROIUWJCC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.92, ALogP 4.94, HBA 5, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: FOTFXRLBUSVZRA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.41, ALogP 5.22, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: WDWACBBVRWSNAG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.52, ALogP 4.19, HBA 7, HBD 1, PSA 91.68, QED 0.42
Compound (SMILES): COc1cccc(Cc2cc(-c3ccc(C)cc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: PIGFTYCSVKYXPU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.51, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): COc1ccc(Cc2cc(-c3ccc(F)cc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: QNQOZSCNEPIKND-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.37, ALogP 5.05, HBA 5, HBD 1, PSA 73.22, QED 0.37