lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CCN(CCC(=O)O)C1
InChIKey: JUPXEQCJDWAVKT-WEVVVXLNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 552.07, ALogP 6.9, HBA 5, HBD 1, PSA 67.59, QED 0.23
Compound (SMILES): O=C(NC1CCCC(OCCCN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XGNAZOHERKEFDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.61, ALogP 3.3, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): N#C[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N12
InChIKey: YBMIIKPMBYMROG-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 197.26, ALogP -0.1, HBA 4, HBD 1, PSA 70.12, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: MNOJZNBDQCIJLT-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)s1
InChIKey: NITBWRSUGPDTIJ-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.87, ALogP 2.39, HBA 5, HBD 2, PSA 94.88, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: RXOXDSRWZBURHI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.88, ALogP 4.09, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): CCC(CC)(c1ccc(F)cc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIKey: UKQYWSZNBDTCGM-YNMPKEEJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 3.7 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 442.57, ALogP 5.66, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: NKSUVPDDRBSPTR-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.84, ALogP 1.62, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: JENKZPZRFLLTTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.59, ALogP 5.65, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1cccnc1
InChIKey: BEXVBWGCOSRYDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.6, ALogP 6.54, HBA 4, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIKey: XWTMTWASFBCEMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 566.6, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.26
Compound (SMILES): CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIKey: JFFLOOAVCGVNDC-ROPQQUPZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.58, ALogP 5.52, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC1(C)NC(=O)Cn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: UKYAFGFXXKGCAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.35, ALogP 0.38, HBA 6, HBD 3, PSA 113.32, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3c(=O)[nH]c(N(C)C)nc3[nH]2)CC1
InChIKey: OIAXKPXJNIOPBF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.47, ALogP 1.65, HBA 6, HBD 2, PSA 80.49, QED 0.7
Compound (SMILES): CC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1
InChIKey: VNTWDOQRHBRZPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 486.54, ALogP 4.66, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: YYOXBGHALUHPAP-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 383.56, ALogP 5.56, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZCXPCHPLVYGQJZ-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 324.29, ALogP -1.04, HBA 9, HBD 5, PSA 149.3, QED 0.48
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(F)cc4)CC3)n2c(C)n1
InChIKey: RTYGYVMXTLAVMS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.44, ALogP 3.12, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: KIJIJUXKXSTTLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 399.51, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): COc1cccc2c1S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: OEPQINMROZHEAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NDXBGWPIFXJVFP-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.35, ALogP 0.4, HBA 8, HBD 4, PSA 129.07, QED 0.53
Compound (SMILES): NCc1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: KZJUWSNJQLYDFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.38, ALogP 4.36, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O
InChIKey: DVRYVDLSLSFVCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 445.58, ALogP 4.25, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CCN1CCOCC1
InChIKey: RRWKTKIOQUKLPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.52, ALogP 0.9, HBA 8, HBD 2, PSA 99.93, QED 0.66
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: TWVTVLUWZFNUGB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.49, ALogP 2.78, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Protein kinase ROCK2 (ROCKII)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CCCCn1nc(-c2nccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XJPHETUDAMHBCJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.36, ALogP 0.76, HBA 9, HBD 0, PSA 95.56, QED 0.7
Compound (SMILES): CC(C)Cn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: BIUGJTQNFKZQGD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.42, ALogP 1.77, HBA 9, HBD 0, PSA 95.56, QED 0.55
Compound (SMILES): O=C(O)CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: WDOGIYXRQBGYAH-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.02, ALogP 6.5, HBA 4, HBD 1, PSA 58.36, QED 0.28
Compound (SMILES): CN1CCN(CCCn2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3cccnc32)CC1
InChIKey: QXIUAIGRXZCFAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 483.58, ALogP 2.13, HBA 8, HBD 1, PSA 88.29, QED 0.42
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: MFDANRLNPBAUHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: VMOXVOYAWMHYEL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.35, ALogP 1.3, HBA 7, HBD 0, PSA 82.67, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CN2CCc3c(c4ccccc4n3Cc3cccc(/C=C/c4ccc5cc(F)c(F)cc5n4)c3)C2)cc1
InChIKey: FEBXKJNGRCVYFS-GXDHUFHOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.65, ALogP 7.94, HBA 4, HBD 1, PSA 58.36, QED 0.21
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1F)Cc1ccccc1F
InChIKey: ZMMWDRYNWAVNDH-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.46, ALogP 2.65, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: QKBNQVVTYRQENH-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 468.66, ALogP 5.56, HBA 5, HBD 0, PSA 35.53, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): CN1CCN(C2CC(c3c(-c4ncn5ccnc(N)c45)ccc4ccc(-c5ccccc5)nc34)C2)CC1
InChIKey: LHXVJSAPHKTYCV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by cell based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.63, ALogP 4.69, HBA 7, HBD 1, PSA 75.58, QED 0.39
Compound (SMILES): Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O
InChIKey: FQPNWTQWSMOJRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R-mediated colony formation in human LNCaP cells after 12 days by MTT assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.38, ALogP 3.44, HBA 7, HBD 4, PSA 102.62, QED 0.5
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: VJOYACFUOINUHV-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 335.4, ALogP 2.54, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: MVEPXAZDSUKBQJ-VDVBFHQISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 454.64, ALogP 4.44, HBA 5, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: OWSMBRZAWZLSGI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 486.59, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: ISAYAZQESZCJCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 607.63, ALogP 5.66, HBA 8, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: XVHQTNKRSJARIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.72, ALogP 4.12, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1
InChIKey: JGRQIRDAIIUUCX-IYBDPMFKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 347.89, ALogP 3.7, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)C(=O)Nc1ccc2ccccc2c1
InChIKey: QADAIOJDZRIZDM-NBVRZTHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.41, ALogP 5.34, HBA 4, HBD 2, PSA 103.33, QED 0.34
Compound (SMILES): Cl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: TZWXUQQRGYTXLS-XVUIFDSFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)cc1OCCO
InChIKey: ATESJOJGSWWETO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(Cl)c3)s2)cc1OCCO
InChIKey: IXAHGCSQQMXJED-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.89, ALogP 4.16, HBA 6, HBD 2, PSA 80.68, QED 0.55
Compound (SMILES): CCn1nc(CN[C@H]2CC[C@@H](F)C2)c(C)c1-c1cnc(C)c(F)c1
InChIKey: IQQCTFIMWNYMOV-CABCVRRESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.41, ALogP 3.7, HBA 4, HBD 1, PSA 42.74, QED 0.91
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(F)cc2F)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: PWDVWVSCRXNJDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.32, ALogP 4.02, HBA 5, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: MAPXBXYSHASIKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 409.4, ALogP 3.15, HBA 6, HBD 2, PSA 94.94, QED 0.54
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: UUUYZOZCHVWJEU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.43, ALogP 3.85, HBA 6, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): Cc1cc(CN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)on1
InChIKey: ZLUNFIBGQZUIIC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.83, ALogP 3.01, HBA 4, HBD 0, PSA 52.82, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)c(F)c(F)c1
InChIKey: LLSBPKPNVGJBRE-NEPJUHHUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.35, ALogP 3.79, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)CCN1
InChIKey: DAHBOMTYKJNSPP-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 2.24, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(OCc1ccccc1)N1CCN2CCC1CC2
InChIKey: WXMFGBWOMJJOIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 260.34, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): COc1cc(Cl)c(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)c(Cl)c1
InChIKey: JNQZRPXFHPGZLH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 438.29, ALogP 4.54, HBA 7, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RTIGUWYIOTWDFR-JVUIIJMSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2306.52
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNCc3cocn3)c21
InChIKey: TXZFEAREYGSOOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.36, ALogP 1.77, HBA 4, HBD 3, PSA 82.95, QED 0.63
Compound (SMILES): Cc1ncccc1-c1nc2cccc(C)c2c(=O)o1
InChIKey: RRDYOHMRWKWROG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 252.27, ALogP 2.87, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)CC1
InChIKey: AEYPVXZFCDOPOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.45, ALogP 1.45, HBA 3, HBD 3, PSA 77.23, QED 0.78
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCO)c1-c1cc(F)cc(F)c1
InChIKey: YECGWTLQNHYAPE-CJNGLKHVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.39, ALogP 3.11, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: KBXCOZWHXPHSEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(Nc1nnc(-c2c(Cl)cccc2Cl)s1)c1ccc2c(c1)NCCO2
InChIKey: SVUIDENNICLVDR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.28, ALogP 4.57, HBA 6, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 1 hr prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CCC(CC)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: MKJZHIURZNDKLM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.41, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(Oc1ccc(-c2ccncc2)cc1)N1CCN2CCC1CC2
InChIKey: GQJAORNCZVETMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C1N=C(Nc2cccc(Br)c2)S/C1=C\C=C\c1ccco1
InChIKey: IDQRWAWTJJMWBU-NTOUICHMSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 375.25, ALogP 4.68, HBA 4, HBD 1, PSA 54.6, QED 0.79
Compound (SMILES): O=C(Oc1ccc(Cl)c(F)c1)N1CCN2CCC1CC2
InChIKey: HKCDBLXAWUUUQZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.75, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: NFXYGJNCWVDKLI-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 383.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2F)c1
InChIKey: ISYLLTDRYOOVEA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.47, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: ZNWRFPVDGXFUAW-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 510.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): Cc1cccc(CCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIKey: MDMVPCRIAADUHD-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 367.47, ALogP 3.6, HBA 5, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccc(Br)cc2)=NC1=O
InChIKey: PDIFRSZLSURBJJ-RQGFIEOQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 399.31, ALogP 5.48, HBA 3, HBD 1, PSA 41.46, QED 0.7
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2)c1
InChIKey: DQTXURLZUXWASR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.48, ALogP 4.86, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc(C)c2C)c1
InChIKey: HVOPXEDYTXZCJZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.53, ALogP 5.47, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CN)C(=O)O)c(C)c1
InChIKey: OMWARAKUJYQPDM-SNVBAGLBSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.35, ALogP 0.3, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): CCCC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIKey: OAPCBTURSVYQQK-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.44, ALogP 1.26, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)O)c(C)c1
InChIKey: MMEWWSHFZPDCRH-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.47, ALogP 1.87, HBA 5, HBD 3, PSA 121.8, QED 0.69
Compound (SMILES): O=C(C1CC1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: FOINHSCTYXGAIY-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.44, ALogP 4.75, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)c1ccc(Cl)cc1
InChIKey: CHLPXIDKWUXGMX-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 346.8, ALogP 4.07, HBA 6, HBD 1, PSA 76.22, QED 0.55
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNCc2ccccc2)C(=O)O)c(C)c1
InChIKey: QZLYHEIAZSSEGV-QGZVFWFLSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.48, ALogP 2.13, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(=O)NC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIKey: HIDKXIUTEIJYIQ-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.34, ALogP -0.3, HBA 4, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): COc1ccc(C2CC2C(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: SYPTUKPLDUOMNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.43, ALogP 3.98, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIKey: SXAFYUPGGIPTIS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.49, ALogP 3.28, HBA 7, HBD 0, PSA 71.7, QED 0.66
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: HTHZTBYLKMGLJH-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 114.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)ccc1-n1cnnn1
InChIKey: YDLHDYNJJFAMSV-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.92, ALogP 3.61, HBA 7, HBD 0, PSA 94.12, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIKey: VNLMFXZWGFBMJJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.85, ALogP 4.59, HBA 6, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: VGYOHAXRHZQIFO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 491.5, ALogP 4.76, HBA 8, HBD 1, PSA 120.02, QED 0.16
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: CTWLQDSRKBJYEI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 431.3, ALogP 5.2, HBA 7, HBD 0, PSA 73.81, QED 0.31
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C(C)=O)cc2)c1
InChIKey: DPEPZVLAZVAKBK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.52, ALogP 5.06, HBA 4, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F
InChIKey: YTHJXAUPNDUWBV-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.41, ALogP 2.81, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCC1)Cc1cc(F)c(F)cc1F
InChIKey: OYVMWBWMXNWNTB-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.44, ALogP 2.27, HBA 3, HBD 2, PSA 75.43, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cc(F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: HICVPWDOTHGSKJ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2coc(C)n2)C(=O)O)c(C)c1
InChIKey: LPYZHGQSYMJULB-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.44, ALogP 1.07, HBA 6, HBD 3, PSA 138.6, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
InChIKey: NOTRZUKRLIEQMJ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 377.4, ALogP 2.58, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1
InChIKey: GOWJXFXDCTYGBW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.4, ALogP 5.01, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1ccc2ccccc2n1
InChIKey: RVBRBIGCROOWOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.27, ALogP 3.47, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(F)(F)F)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: NCNSJFNPJUWDBK-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2nc3n(c2c1)C[C@H](N)[C@@H](c1cc(F)c(F)cc1F)C3.O=C(O)C(F)(F)F
InChIKey: KIIYQAQRXRUTCG-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): O=c1cc(CNCc2ccc(Cl)cc2)oc2ccc(O)c(O)c12
InChIKey: JROPJZCFMVXIOG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SARS coronavirus helicase assessed as phosphate release by malachite green assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.75, ALogP 3.15, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PBANDLYPUDAWHY-FUKIBTTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.75, ALogP 7.15, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIKey: VSVSVIPQECPZMU-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.51, ALogP 3.24, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(C=C1CCN(C(=O)c2cccc(F)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: GEODVCGLPKOYSN-HHHXNRCGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.57, ALogP 4.67, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12
InChIKey: BYQBMIHQROWCQG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SARS coronavirus helicase assessed as phosphate release by malachite green assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.81, ALogP 4.51, HBA 7, HBD 4, PSA 120.36, QED 0.35
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: LDJORPVZQXTWCA-HHHXNRCGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.57, ALogP 4.67, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc(OC)c1OC
InChIKey: BOQMKMYAQCBHSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.56, ALogP 2.6, HBA 9, HBD 1, PSA 116.29, QED 0.53
Compound (SMILES): C=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: AFIDLYJKMRNHGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.4, ALogP 4.74, HBA 3, HBD 0, PSA 35.53, QED 0.42