lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(-c2ccsc2)cn(CC(F)(F)F)c1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FFKPPUNDGBQEFD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 518.52, ALogP 4.05, HBA 7, HBD 2, PSA 105.02, QED 0.43
Compound (SMILES): Cc1c(Cc2cnc(C3CC3)nc2N)csc1CCO
InChIKey: GDKTUPHEYPDPSG-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.4, ALogP 2.43, HBA 5, HBD 2, PSA 72.03, QED 0.89
Compound (SMILES): Cc1c(Cc2cnc(C(F)(F)F)nc2N)csc1CCO
InChIKey: WOWPAXLLLPVQGK-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.34, ALogP 2.57, HBA 5, HBD 2, PSA 72.03, QED 0.91
Compound (SMILES): Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
InChIKey: HLBXMICRXICHJQ-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 263.37, ALogP 1.86, HBA 5, HBD 2, PSA 72.03, QED 0.88
Compound (SMILES): Cc1c(Cc2cnc(C(C)C)nc2N)csc1CCO
InChIKey: OOQRXXFASFGVQD-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase in human HCT116 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.42, ALogP 2.68, HBA 5, HBD 2, PSA 72.03, QED 0.89
Compound (SMILES): Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(=O)[nH]c3n2)cs1
InChIKey: KFHSDCXNOPXKDP-ZCFIWIBFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.5, ALogP 2.23, HBA 9, HBD 3, PSA 103.79, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIKey: MLJFDQCKFJEWQS-GQCTYLIASA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aures sortase A by FRET assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.42, ALogP 2.93, HBA 5, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZXQYLBWEILBYIE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.97, ALogP 4.3, HBA 8, HBD 3, PSA 108.42, QED 0.3
Compound (SMILES): OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: OOWWSELYEWEGFH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.97, ALogP 3.56, HBA 9, HBD 3, PSA 121.31, QED 0.32
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(C#N)cc3)cc2)o1
InChIKey: NAYVOTYJJPROOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.37, ALogP 3.12, HBA 5, HBD 2, PSA 103.33, QED 0.74
Compound (SMILES): Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIKey: XFTFQOAUKKRYKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.49, ALogP 4.33, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12
InChIKey: RIHKCRDUTCMPGJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.52, ALogP 4.4, HBA 8, HBD 2, PSA 124, QED 0.41
Compound (SMILES): CCC[C@H]1CCN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1
InChIKey: MMSXGVAPNNIHSW-GEYQZXRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.73, ALogP 5.41, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CCN2)c1
InChIKey: UKXYKYZOSFWZIM-FLQGXGFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.77, ALogP 5.85, HBA 4, HBD 3, PSA 81.67, QED 0.23
Compound (SMILES): CO[C@]1(c2cccc(C#N)c2)CCCC[C@@H]1CN(C)C
InChIKey: PEFNNJLMNBFNNG-SJORKVTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COC(=O)CCCC=C(c1cc(C)c2oc(=O)n(C)c2c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: CATNUJXGJPRXGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.49, ALogP 3.97, HBA 8, HBD 0, PSA 96.58, QED 0.33
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccco2)C(c2ccccc2)C1
InChIKey: OTWDUGHBEGSMRY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.51, ALogP 3.97, HBA 4, HBD 1, PSA 84.87, QED 0.39
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccsc2)C(c2ccccc2)C1
InChIKey: DOBQBATWARGAHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.58, ALogP 4.43, HBA 4, HBD 1, PSA 71.73, QED 0.37
Compound (SMILES): COCCn1cc(-c2cccc(F)c2F)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: HDSIIFGJFJZGPL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 524.53, ALogP 3.35, HBA 7, HBD 2, PSA 114.25, QED 0.4
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CN(CC(=O)O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: LFXQRYKGJNLMED-QFBILLFUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.04, ALogP 1.95, HBA 7, HBD 4, PSA 130.66, QED 0.38
Compound (SMILES): COC(=O)CN1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: WTSSTLZUUVAUKI-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 545.07, ALogP 2.04, HBA 8, HBD 3, PSA 119.66, QED 0.41
Compound (SMILES): Cc1c(Cc2cncnc2N)csc1CCO
InChIKey: MEZQUELVNWOHDN-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 1.55, HBA 5, HBD 2, PSA 72.03, QED 0.86
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccco2)nc2[nH]c(=O)sc12
InChIKey: JPKFBTRMHVXMHW-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.41, ALogP 2.06, HBA 8, HBD 3, PSA 104.04, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: ZZAOLDVNKJEEFU-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.45, ALogP 2.46, HBA 7, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: SMBDWEURJAAOAQ-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.55, ALogP 4.4, HBA 3, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1
InChIKey: UVFBPEBPXILYRM-UIOOFZCWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.58, ALogP 5.16, HBA 3, HBD 3, PSA 66.4, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(O)c1cccc(Oc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: JHSPNEBXROIATK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.78, ALogP 4.8, HBA 4, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2OCc2ccccc2)n1
InChIKey: CAWIJVGKPJIUGJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 320.35, ALogP 4.1, HBA 4, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): CO[C@@H]1CN(C[C@H]2Cc3ccc(Br)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: MFKHVNDQMBWBBI-PISWEHOVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.44, ALogP 5.09, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): O=C([O-])Cc1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: LPAGGFHRTITFMU-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 373.86, ALogP 4.59, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@@H](CN1CC[C@@H](n3c(C)nc4cc(C)ccc43)[C@H](OC)C1)C2
InChIKey: KBHALIJUSMYPCR-AFWDCEBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.59, ALogP 4.51, HBA 6, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1
InChIKey: ULXNOAILDXLVCK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.42, ALogP 2.91, HBA 7, HBD 2, PSA 124, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCCN2)c1
InChIKey: YVAHUCDZRFTLIY-KWXIBIRDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.65, ALogP 4.38, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccs2)C(c2ccccc2)C1
InChIKey: GGVKMOBMFZGZAT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.58, ALogP 4.43, HBA 4, HBD 1, PSA 71.73, QED 0.37
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)c1
InChIKey: IMLFGXXOMAMMFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.97, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COCCn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: LONQIKJTQZJXGV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 504.55, ALogP 2.77, HBA 8, HBD 3, PSA 134.48, QED 0.37
Compound (SMILES): COCCN1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: PISDRYDPMHRPDI-GHTZIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 531.08, ALogP 2.51, HBA 7, HBD 3, PSA 102.59, QED 0.43
Compound (SMILES): Cc1ncc(Cn2c(C)c(CCOP(=O)(O)OP(=O)(O)O)sc2=O)c(N)n1
InChIKey: ZGJUYGIRPQSCFA-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of apo-transketolase
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.31, ALogP 0.72, HBA 10, HBD 4, PSA 187.09, QED 0.42
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: GHXHBLJSCVBDFR-GHTZIAJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 572.14, ALogP 3.38, HBA 6, HBD 4, PSA 122.46, QED 0.38
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12
InChIKey: QBTGEPDYFFOCND-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.44, ALogP 2.6, HBA 7, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: GGZXPLBOHPDZIZ-SECBINFHSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.47, ALogP 2.75, HBA 8, HBD 3, PSA 96.95, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12
InChIKey: KHTUORKUWBDRBX-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.89, ALogP 3.26, HBA 7, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: LZDVGHOBYFYGHX-OALUTQOASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.53, ALogP 4.2, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)CC1CCCCC1
InChIKey: DQYQHPUASSQDSB-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1
InChIKey: ZOFFBAOTPKMRBJ-SFTDATJTSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.49, ALogP 4.14, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GNCWXHHRBZYERE-OALUTQOASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): Cc1cc(CC(=O)[O-])nn1-c1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIKey: MKXUUCSFNTZCMR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 356.81, ALogP 4.04, HBA 4, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): O=C([O-])Cc1csc(-c2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: LVEVEZJVIRHYSO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.83, ALogP 4.67, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): O=C([O-])c1csc(-c2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIKey: APDKHDHVRYXUFD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.81, ALogP 4.74, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12
InChIKey: CKSCBHMDOZOLBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.42, ALogP 4.93, HBA 6, HBD 2, PSA 106.93, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1
InChIKey: XPCGWGJPPTXLTG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.36, ALogP 3.49, HBA 6, HBD 2, PSA 106.93, QED 0.59
Compound (SMILES): CO[C@@H]1CN(C[C@@H]2Cc3ccc(NC(=O)C(C)C)cc3C2)CC[C@H]1n1c(C)nc2cc(C)ccc21
InChIKey: LZBZURMZSQMQEB-KPGYKUMBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.65, ALogP 4.92, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): CO[C@H]1CN(CCCc2cccc(NC(=O)C3CC3)c2)CC[C@@H]1n1c(C)nc2cc(C)ccc21
InChIKey: XXWKAPSDJYNICL-SVBPBHIXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.62, ALogP 4.9, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(OCC1CC1)c1cccc(O)c1
InChIKey: QEDLIMYVQKJVCR-MJGOQNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.45, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)no1
InChIKey: NGRRXSCLEIRNIP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 1, PSA 97.76, QED 0.38
Compound (SMILES): Cc1cc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)on1
InChIKey: ZZLZGQNFHWDVJY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.52, ALogP 3.67, HBA 5, HBD 1, PSA 97.76, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccncc2)C(c2ccccc2)C1
InChIKey: MOOBLCMRFBVHKO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.54, ALogP 3.77, HBA 4, HBD 1, PSA 84.62, QED 0.38
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccnc2)C(c2ccccc2)C1
InChIKey: RFQJPKLHHZWERI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.54, ALogP 3.77, HBA 4, HBD 1, PSA 84.62, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccc3ccccc3c2)C(c2ccccc2)C1
InChIKey: RPWQHZJXBNJQBH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.61, ALogP 5.53, HBA 3, HBD 1, PSA 71.73, QED 0.23
Compound (SMILES): COCCn1cc(-c2ccn[nH]2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: GYGWNQAEMBWBRJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.51, ALogP 1.79, HBA 8, HBD 3, PSA 142.93, QED 0.39
Compound (SMILES): COCCn1cc(-c2cccnc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O
InChIKey: NRZFQXKEAHADEZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CL receptor /RAMP1
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.54, ALogP 2.46, HBA 8, HBD 2, PSA 127.14, QED 0.43
Compound (SMILES): CCCCSCC(=O)C(F)(F)F
InChIKey: PEBSSHOGFAFMQB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 200.22, ALogP 2.65, HBA 2, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1
InChIKey: HIJNSOUPEZHEMC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.43, ALogP 3.11, HBA 7, HBD 3, PSA 96.24, QED 0.65
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2ccon2)cc(-c2ccon2)c1
InChIKey: KZYSQAFJXXLUSQ-MRFDPFKHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.6, ALogP 5.31, HBA 7, HBD 3, PSA 116.66, QED 0.27
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: YMMAHNYFXNAREN-GCJKJVERSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 467.59, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2ncco2)cc(-c2ncco2)c1
InChIKey: WGYRDHMVDDVNRZ-BNIKKZEQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 533.6, ALogP 5.31, HBA 7, HBD 3, PSA 116.66, QED 0.27
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)C(=O)O)c1
InChIKey: HJYDRMMVPRLQMJ-CTNGQTDRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 551.67, ALogP 4.23, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](Cc2ccccc2)C1=O
InChIKey: HKTSYBSUGBDMKQ-BPDVJUFUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 633.78, ALogP 4.81, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CO)n1-c1ccc(C#N)cc1
InChIKey: UCPMDYKZPYSRQF-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.64, ALogP 4.84, HBA 7, HBD 1, PSA 116.29, QED 0.31
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CF)n1-c1ccc(C#N)cc1
InChIKey: QFOGRMUMQDEKLP-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 608.63, ALogP 5.82, HBA 6, HBD 0, PSA 96.06, QED 0.26
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](CC(C)C)C1=O
InChIKey: HZSLONNESJAHNY-IDPSDNDTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 599.76, ALogP 4.61, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC
InChIKey: YVLHDXZALMWDFT-OPXQPRFUSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 870.15, ALogP 2.42, HBA 10, HBD 7, PSA 229.13, QED 0.09
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIKey: IEMSLTPIYQZIGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 539.94, ALogP 6.69, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1
InChIKey: QJFXDZVKRFQGQF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.62, ALogP 4.55, HBA 4, HBD 2, PSA 56.84, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GIYCAHCPFIZYMQ-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.55, ALogP 3.07, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MUYREESVDCFSSL-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.5, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCSC)cc1
InChIKey: LKJDBYNCRGUHRD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.08, ALogP 5.45, HBA 4, HBD 2, PSA 81.64, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCC(C)(C)CO)cc1
InChIKey: LMAAWGDHFWWCOX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 497.04, ALogP 4.71, HBA 4, HBD 3, PSA 101.87, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2[C@@H]([C@H](O)COc3ccc(F)cc3)OC(=O)N2c2cccc(F)c2)c(O)c1
InChIKey: NGUJVTUSOVTIOM-DNVJHFABSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.43, ALogP 4.19, HBA 6, HBD 2, PSA 88.46, QED 0.55
Compound (SMILES): O=C1O[C@H]([C@H](O)COc2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: DPEQAJHRCJASTE-YPAWHYETSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 443.86, ALogP 4.69, HBA 5, HBD 2, PSA 79.23, QED 0.58
Compound (SMILES): O=C1O[C@H]([C@H](O)COc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: AQIDGMGSFKGMKC-YPAWHYETSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.4, ALogP 4.18, HBA 5, HBD 2, PSA 79.23, QED 0.62
Compound (SMILES): COc1noc2c(C)cc(/C(=C\CCc3nnc(C)o3)c3ccc(C#N)cc3)cc12
InChIKey: SKCOTSHSZHCKEH-IPKBDRFQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.44, ALogP 4.77, HBA 7, HBD 0, PSA 97.97, QED 0.46
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](Nc3ccc5c(F)cc(OC(C)C)cc5n3)C4)CC1CCC2
InChIKey: ZMMPHXRLDYXXHX-XFCYHYGDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to CXCR3 receptor expressed in CHO cells assessed as ITAC-induced [35]GTPgammaS binding
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.67, ALogP 5.67, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): COc1noc2c(C)cc(/C(=C\CCc3nnc(C)o3)c3cccc(C#N)c3)cc12
InChIKey: AHSUAILGPAEYMM-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 400.44, ALogP 4.77, HBA 7, HBD 0, PSA 97.97, QED 0.46
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1
InChIKey: GHILKFUWMODLTJ-BNIKKZEQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.61, ALogP 3.16, HBA 9, HBD 3, PSA 126.02, QED 0.3
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)(C)C(=O)O)c1
InChIKey: OMYKGVIQNBTKOU-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 537.64, ALogP 3.84, HBA 7, HBD 3, PSA 125.27, QED 0.34
Compound (SMILES): CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)CC1
InChIKey: NBXKWJSFEKLBAC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Zea mays
UniProt: P28523
Assay: Inhibition of corn CK2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 553.67, ALogP 4.44, HBA 9, HBD 3, PSA 119.79, QED 0.34
Compound (SMILES): CC(C)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: JHSQADBOQIOZCJ-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.63, ALogP 4.61, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CC(C)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CAFBEDWUSCRFBS-IRLDBZIGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 507.66, ALogP 4.99, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](C2CC2)C1=O
InChIKey: HHFXRPPCGYBTGG-FNBYOJNGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 583.72, ALogP 3.98, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)[C@H](C2CCCC2)C1=O
InChIKey: GEZOBYGDQAVHMG-WGNKJVRNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 611.77, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): C=Cc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1
InChIKey: ILZREDWBHPKCJY-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 602.65, ALogP 5.99, HBA 6, HBD 0, PSA 96.06, QED 0.25
Compound (SMILES): CCc1c(C2CC2)nc([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)n1-c1ccc(C#N)cc1
InChIKey: MEFSMZQDNKARNH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 604.67, ALogP 5.91, HBA 6, HBD 0, PSA 96.06, QED 0.25
Compound (SMILES): CC(C)Oc1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: SBPGOFBYNIDABV-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in rat CNS
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.34, ALogP 5.98, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: VZZVMZFCHSEJAH-AOWMZWOKSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 847.09, ALogP 0.6, HBA 10, HBD 8, PSA 272.22, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)CC
InChIKey: XKMVUXPXQZQXLC-UVHCWFIHSA-N
Target: Gag-Pro polyprotein (SINGLE PROTEIN), Human T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)
UniProt: P10274
Assay: Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 850.16, ALogP 2.09, HBA 10, HBD 7, PSA 229.13, QED 0.1
Compound (SMILES): CN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1
InChIKey: ZQEHFEPJVFABJX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 578.09, ALogP 5.94, HBA 5, HBD 1, PSA 96.02, QED 0.25
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3c(Cl)cccc3Cl)CC2)CC1
InChIKey: ZWNBANLWZZXEKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.49, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BEMAWHUATSKVDF-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.56, ALogP 3.2, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIKey: PIKIDBPDYRQPFX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha1A receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.58, ALogP 5.01, HBA 4, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: TTZQPUPTVJAEIJ-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.51, ALogP 2.42, HBA 7, HBD 3, PSA 130.09, QED 0.37
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2n1
InChIKey: CGNPJXAKYVYRST-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCC(N)=O)cc1
InChIKey: MYRWJPSGSVKXQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 496.01, ALogP 3.96, HBA 4, HBD 3, PSA 124.73, QED 0.21
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2n1
InChIKey: YMHFQDFREPFUMV-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCCCO)cc1
InChIKey: FDBNUXAMAFEWOP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.99, ALogP 4.08, HBA 4, HBD 3, PSA 101.87, QED 0.24
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCC(O)CO)cc1
InChIKey: SDMVYEVXSWLCQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.98, ALogP 3.05, HBA 5, HBD 4, PSA 122.1, QED 0.26
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: LNVHZRMEIXSZKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.81, ALogP 4.64, HBA 4, HBD 4, PSA 108.72, QED 0.4
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: NCKYKYNYJREWCI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.33, ALogP 0.62, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c(O)c1
InChIKey: WEUAYOPITIYWCQ-GMKZXUHWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.47, ALogP 4.9, HBA 4, HBD 2, PSA 70, QED 0.59