lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2C(=O)N(CC3CC3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: ZXMNXYSILSXVSY-IXCJQBJRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 501.63, ALogP 4.44, HBA 5, HBD 2, PSA 76.48, QED 0.45
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CCC(O)C(C)(C)O
InChIKey: SOTUFGKJQVSOCT-ZCSZAFQUSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 400.52, ALogP 4.76, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)O2
InChIKey: OCHZHKVSLMBEJP-QYQYHAIPSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.5, ALogP 5.49, HBA 4, HBD 0, PSA 48.67, QED 0.49
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)Nc2cccc(-c3cnco3)c2)oc1C
InChIKey: YMTPXZMGOFDKES-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125]ET-1 binding to human Endothelin A receptor expressed in vero cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 362.36, ALogP 2.83, HBA 7, HBD 1, PSA 111.64, QED 0.69
Compound (SMILES): CN(O)C(=O)/C=C/c1cccc(-c2ccccc2)c1
InChIKey: CXMSWAWAJRLYBE-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 253.3, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1ncc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2cnc(OC)nc2OC)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)n1
InChIKey: ZPKOHFNESUMJAP-YTZFWGRHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 828.88, ALogP 1.07, HBA 16, HBD 6, PSA 246.06, QED 0.08
Compound (SMILES): N#CC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)C12
InChIKey: UHGNEUKFFNEDRN-NOKMQZKLSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.17, ALogP -0.08, HBA 5, HBD 0, PSA 76.39, QED 0.34
Compound (SMILES): CC(=O)NC[C@@]12CC[C@@H](O1)C1C(=O)OC(=O)[C@H]12
InChIKey: FGPZPYNCWJUZRO-CSDHVOIESA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP -0.63, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ncc[nH]1)n2C1CCCCC1
InChIKey: PZUNQALHXWHXJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 3.63, HBA 4, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): Fc1ccc(-c2ccc(-c3nc4c(N5CC6CCN(Cc7ccccc7)C6C5)ncnc4o3)cc2)cc1
InChIKey: ZYNFMWLBVNRZPB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 491.57, ALogP 5.8, HBA 6, HBD 0, PSA 58.29, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc2c(OC(C)=O)c(C/C=C(\C)CC/C=C(\C)CCC3OC3(C)C)c(=O)oc2c1
InChIKey: RIOBPWTZUXUTPZ-SCNFBCNRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 482.57, ALogP 5.82, HBA 7, HBD 0, PSA 95.34, QED 0.14
Compound (SMILES): COc1cc(CC(C)N)ccc1O
InChIKey: GPBOYXOSSQEJBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccccc2)nc1
InChIKey: IICKIGHIYRLUSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.8, ALogP 4.01, HBA 5, HBD 0, PSA 64.85, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: DJPBASQMNNARRW-SJSXQSQASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 611.74, ALogP 0.56, HBA 8, HBD 6, PSA 188.95, QED 0.15
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12
InChIKey: RALUIHRMOLLYEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.47, ALogP 3.06, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: DWJWVSNNLQCKNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.39, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): O=C1CC2(CCc3ccccc32)C(=O)N1CC#CCN1CCCC1
InChIKey: UKLDWQAFHBMKNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.41, ALogP 1.73, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)NO
InChIKey: SPFNAZONNQVPIJ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 538.65, ALogP 3.98, HBA 6, HBD 5, PSA 152.59, QED 0.21
Compound (SMILES): CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)oc1C
InChIKey: QFKWZKDBLRTVOS-LOSJGSFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 551.69, ALogP 5.04, HBA 6, HBD 3, PSA 129.56, QED 0.3
Compound (SMILES): Cc1c(C(=O)O)nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)n1Cc1ccccc1
InChIKey: PQGJAIKXECZWQR-IHLOFXLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 612.78, ALogP 5.82, HBA 5, HBD 4, PSA 132.35, QED 0.17
Compound (SMILES): Cc1c(C(=O)O)nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)n1C
InChIKey: LYUNWSPKPCUVGE-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 536.68, ALogP 4.31, HBA 5, HBD 4, PSA 132.35, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: RAPGBRSVBRQUQR-NEKDWFFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.67, ALogP 5.99, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2C)cc1
InChIKey: JTOOPHYTASNWHN-UMFUWCKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 6425 nM (pChEMBL 5.190000057220459)
Descriptors: MW 481.68, ALogP 6.73, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: FQBOXGPZSPTXDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.47, ALogP 2.68, HBA 8, HBD 2, PSA 133.66, QED 0.39
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O
InChIKey: WTDZUXIFYOBMCE-RCAZAQBQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 2, PSA 113.01, QED 0.44
Compound (SMILES): Nc1ncc(OCc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: ZASVHVWYIHBJJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.37, ALogP 2.8, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC1
InChIKey: DTEOMSBAXBZVCH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 307.35, ALogP 3.91, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CN1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: YPSIHJNQRAZCEE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 636.82, ALogP 6.58, HBA 6, HBD 1, PSA 82.19, QED 0.21
Compound (SMILES): CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: WVPDVLABXWPBJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.47, ALogP 4.07, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VFYYMZZPLBYLND-YNMRTIPJSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition constant against plasmepsin-4 of Plasmodium falciparum
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.62, ALogP 0.4, HBA 8, HBD 6, PSA 157.58, QED 0.2
Compound (SMILES): CCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: UOOBMYPJLQBYNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.57, ALogP 6.56, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIKey: LRGAOOBYJCRZOE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.76, ALogP 7.72, HBA 5, HBD 1, PSA 65.54, QED 0.2
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1
InChIKey: JBETURIRTKWRDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.62, ALogP 5.35, HBA 6, HBD 1, PSA 92.78, QED 0.15
Compound (SMILES): COc1ccc(CNc2cnc(N)nc2N)cc1OC
InChIKey: ZEMDNOVIPZVJLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 275.31, ALogP 1.27, HBA 7, HBD 3, PSA 108.31, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
InChIKey: BSEORECYWNMMOB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.35, ALogP 4.5, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HUKDUDADSYWXFC-UYFXVQKTSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 740.8, ALogP 3.73, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): Cc1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VAGUORUDWKPRCI-RLOOOFOOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 732.87, ALogP 4.07, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: WZXYHEYYJRGWNR-VVKCFMERSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 788.89, ALogP 3.86, HBA 10, HBD 6, PSA 191.72, QED 0.09
Compound (SMILES): COc1cc(C/N=C(\S)NCc2ccc(Cl)cc2)cc(I)c1O
InChIKey: PTOWLMLOPOFEIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.74, ALogP 4.23, HBA 3, HBD 3, PSA 53.85, QED 0.27
Compound (SMILES): Nc1ncc(Cc2ccc3ccccc3c2)c(N)n1
InChIKey: CLEQGRGCGNZHCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): Nc1ncc(OCc2ccccc2)c(N)n1
InChIKey: QTGZSAGXWPWQQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): Nc1ncc(OCc2ccccc2Cl)c(N)n1
InChIKey: PRRBRFOWNHPLBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 250.69, ALogP 1.87, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): Cn1ccc2c1CCCCN2C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: RRHOINWFAMAGIC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.55, ALogP 5.93, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3sccc32)cc1
InChIKey: RAUFXRRMDGEHCK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.51, ALogP 5.29, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)O)cc1
InChIKey: OFVDFLZBUJEGOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 223.27, ALogP 2.33, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): c1ccc(CN2CCN(c3ncnc4oc(-c5ccccc5)nc34)CC2)cc1
InChIKey: LPHBGAGVDHVPNS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 371.44, ALogP 3.61, HBA 6, HBD 0, PSA 58.29, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: DINAVFJXFRFCRE-ZXYZSCNASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.82, ALogP 4.42, HBA 7, HBD 4, PSA 146.3, QED 0.21
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WRXCRVWEQSXNRB-XHPANXIASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase isolated from HeLa cells by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 654.85, ALogP 4.81, HBA 7, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): Cc1nc(N)nc(N)c1CCc1ccccc1
InChIKey: DEKOYQQFSHJGJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 228.3, ALogP 1.73, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): Cc1nc(N)nc(N)c1CCCc1ccccc1
InChIKey: ZOLRHOYGCWXBKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 2.12, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: IWLBFYVFPKOAPB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.79, ALogP 10.82, HBA 1, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): Nc1ncc(NCc2cccc3ccccc23)c(N)n1
InChIKey: WYFMWZHKVDIVCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Nc1ncc(NCc2ccc3ccccc3c2)c(N)n1
InChIKey: HRLYBHOTSOETTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes at 10 uM
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1
InChIKey: CCYNDHNVPJAGKJ-FLFQWRMESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: TUEHLNCQVBWQNV-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.3, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cn1cccc1-c1nc2cc(C(=O)O)ccc2n1C1CCCCC1
InChIKey: RDDNUBJKPALJNL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.4, ALogP 4.25, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): c1ccc(CN2CCC3CN(c4ncnc5oc(-c6cccnc6)nc45)CC32)cc1
InChIKey: MVBXUSCMBDMSDB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.47, ALogP 3.39, HBA 7, HBD 0, PSA 71.18, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCC2CCCCC2)C1=O
InChIKey: NMPMERXETFOOET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.54, ALogP 4.85, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccsc1
InChIKey: XGDKWSCYRNCHSE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 198.2, ALogP 0.97, HBA 4, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1
InChIKey: KQDJDEWGSPCWAC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.5, ALogP 3.58, HBA 7, HBD 1, PSA 84.31, QED 0.51
Compound (SMILES): Cc1ccc2ccc(CCC(=O)NO)cc2c1
InChIKey: BYAUMYQMTMBNQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 229.28, ALogP 2.59, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): C=C(CC(=O)N(C)O)c1ccc2ccccc2c1
InChIKey: OQRFRXNQJYRVBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: PXWVXAFLZFNBGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 476.68, ALogP 8.12, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(Cl)c2-c2ccccc2)nc1
InChIKey: OWMBMUUQITWECC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.81, ALogP 3.93, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCC#Cc3cccnc3)c1)c1ccc(F)cc21
InChIKey: VWNGGSJYQAOKAV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 496.58, ALogP 6.33, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccc2ccccc2c1)C(=O)O
InChIKey: WSJVPOMJYXGEDF-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.3, ALogP 2.15, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CNc1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: MZJNUKHASFXHOZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.38, ALogP 6.6, HBA 4, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: WAPPLGTWGVAUPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 460.42, ALogP 4.94, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: UVNZUSLWWGLCFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.43, ALogP 4.94, HBA 6, HBD 0, PSA 55.95, QED 0.49
Compound (SMILES): CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LNUXTUUNLGAHRU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.33, ALogP 4.98, HBA 4, HBD 4, PSA 106.97, QED 0.31
Compound (SMILES): CCCNC(=O)CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: SPZZQXFLVUPSCH-HYXAFXHYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 369.53, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CCCCCSCCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: AIXODEBHLBBHQA-XQRVVYSFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 354.56, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(C)CCn1c(=O)c2c3nc[nH]c3ccc2n(CC(C)C)c1=O
InChIKey: JULDXQFCDADWDJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.42, ALogP 2.74, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: SUIZQMMARZLPOK-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.71, ALogP 3.42, HBA 5, HBD 5, PSA 160.28, QED 0.24
Compound (SMILES): CCCCCCCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: KJSNNKBWTXQJLG-YVMONPNESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.58, ALogP 5.68, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIKey: VYNUFKNGNAKQTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.43, ALogP 4.38, HBA 5, HBD 1, PSA 67.59, QED 0.37
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: HVRSUZUALUYQNL-RBUKOAKNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.49, ALogP 1.94, HBA 6, HBD 2, PSA 113.01, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: MEZMMRWPFKWMJY-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.59, ALogP 5.22, HBA 6, HBD 4, PSA 133.13, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: CTJKPNJIZJWNRA-YBYLUTCOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 916.97, ALogP -1.71, HBA 13, HBD 10, PSA 342.06, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: NMPJRPMYJUNRJO-UUBMMGQGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1197.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NQEUDXBNCYJDFJ-CKNONNRWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1222.3
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: ATWPHSWWOSAGPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.45, ALogP 4.08, HBA 6, HBD 0, PSA 64.85, QED 0.6
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: SDOFPSRFJIAYQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.41, ALogP 3.76, HBA 6, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCC1
InChIKey: DDZUVDCKMORULN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 293.33, ALogP 3.52, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C=CCO[C@@H](CN[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HDNRAKUAFKNZFK-KFNSJQBCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 538.64, ALogP 0.87, HBA 8, HBD 6, PSA 140.51, QED 0.19
Compound (SMILES): COc1ccc2cc(CC(=O)NO)ccc2c1
InChIKey: MUUNVSPGHWMFFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 231.25, ALogP 1.9, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC(C)CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21
InChIKey: STSXYWPNJGCBFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.32, ALogP 5.19, HBA 4, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): Cc1cnc2n1-c1cc(Cl)c(Cl)cc1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)C2
InChIKey: RNBZPQRCAASFEY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.37, ALogP 6.21, HBA 6, HBD 0, PSA 60.89, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: PNNSWROOVBIKKM-BHSUFKTOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 691.78, ALogP 3.57, HBA 8, HBD 4, PSA 197.28, QED 0.18
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(Br)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: GMOZOGFYPFHVPE-ROHNOIKCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 649.58, ALogP 2.76, HBA 6, HBD 4, PSA 154.14, QED 0.29
Compound (SMILES): O=C(NO)c1ccc2c(ccc3ccccc32)c1
InChIKey: ADTGPCGDULHFEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.26, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(Cc2ccccc2)c2ccccc2)cc1
InChIKey: MRBWXOFHOJHYOZ-LPMROYQXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 578.67, ALogP 5.37, HBA 6, HBD 2, PSA 97.33, QED 0.26
Compound (SMILES): O=C(NO)c1c[nH]c2ccccc12
InChIKey: AXIMTTZMTNVLSX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 176.18, ALogP 1.29, HBA 2, HBD 3, PSA 65.12, QED 0.45
Compound (SMILES): Cc1noc(C)c1/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1c(C)noc1C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DOFMGTCHOBJGHY-KOMOTFRRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 742.83, ALogP 2.66, HBA 12, HBD 6, PSA 209.64, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C=C/c1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HIOJWRWWICUWBL-KFBKXKRRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 756.9, ALogP 4.57, HBA 8, HBD 6, PSA 157.58, QED 0.09
Compound (SMILES): COC(=O)/C=C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C=C/C(=O)OC)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IVJWYAHZQZXYNP-MZEITNRASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 720.77, ALogP 0.6, HBA 12, HBD 6, PSA 210.18, QED 0.08
Compound (SMILES): c1ccc(CN2CC3CN(c4ncnc5oc(-c6ccccc6)nc45)CC3C2)cc1
InChIKey: XMMVNMBKWNBYTL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 3.85, HBA 6, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1c[nH]nc1-c1ccccc1)n2C1CCCCC1
InChIKey: MAUOXLCJBICTAM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.46, ALogP 5.3, HBA 4, HBD 2, PSA 83.8, QED 0.5
Compound (SMILES): Nc1ncc(CCc2ccccc2)c(N)n1
InChIKey: BEESSKJNILHXMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.27, ALogP 1.43, HBA 4, HBD 2, PSA 77.82, QED 0.81
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSC3N=NC(C)S3)[C@@H](SC3N=NC(C)S3)S(=O)(=O)C12
InChIKey: OCDBADFTKRHXDU-GHMRIPKSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.78, ALogP 4.18, HBA 13, HBD 0, PSA 130.19, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)c1cccc(N2CCCC(=O)N2)c1
InChIKey: LRDFZVQBNPBCIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 260.34, ALogP 2.55, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1ccc(CCc2cnc(N)nc2N)cc1OC
InChIKey: LNSYUYYLOWGAGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 1.44, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)CC(=O)C(=O)O
InChIKey: YTSZIESHCFAFLD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 172.18, ALogP 0.65, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JOCHGVOUYRAZGQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.43, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCO)C1=O
InChIKey: INUCEESJUQNNMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.39, ALogP 1.87, HBA 5, HBD 2, PSA 96.3, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(I)cc2)CCCC1CN(C)C
InChIKey: SRJSNQDRXQQERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 524.42, ALogP 4.47, HBA 5, HBD 0, PSA 51.54, QED 0.46
Compound (SMILES): CN(O)C(=O)C(Br)C(Br)c1ccc2ccccc2c1
InChIKey: IOSACDLXWXUKTL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.07, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): Nc1ncc(Cc2cccc3ccccc23)c(N)n1
InChIKey: HKCKBLDMOOFVQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 53460 nM (pChEMBL 4.269999980926514)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: APQAAFSQNLMSDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.84, ALogP 10.46, HBA 3, HBD 0, PSA 43.37, QED 0.08
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1cccc2ccccc12)C(=O)O
InChIKey: UWPGTZZSXOTCEP-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.3, ALogP 2.15, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): CNc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BSBNNKMENXPSEB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 491.38, ALogP 6.6, HBA 4, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): CC(=O)NCCCCCCN
InChIKey: WRJPJZTWQTUPQK-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 158.24, ALogP 0.64, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
InChIKey: DMPPKRRTBXIMPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: SWNZMMHZUDGWJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.35, ALogP 6.14, HBA 4, HBD 3, PSA 97.11, QED 0.3