lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1
InChIKey: ZYYXVNGVPBMIRA-LZYBPNLTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 323.42, ALogP 0.01, HBA 6, HBD 4, PSA 97.35, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(N)=O
InChIKey: ISHJBUKXCSVHQB-QHCPKHFHSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 516.55, ALogP 3.03, HBA 5, HBD 5, PSA 181.68, QED 0.28
Compound (SMILES): CC(C)CC(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: YEDQWWDQDOYQFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.91, ALogP 4.66, HBA 6, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: GYBKTTNXKZFJGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.89, ALogP 4.27, HBA 6, HBD 2, PSA 84.73, QED 0.66
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: SWLAWRRWOKPHSQ-RPPGKUMJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.99, ALogP 2.79, HBA 7, HBD 4, PSA 110.24, QED 0.26
Compound (SMILES): NC(=O)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: UYVBLRHPOKUXKQ-RPPGKUMJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.92, ALogP 2.62, HBA 7, HBD 4, PSA 127.31, QED 0.35
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1
InChIKey: RQBPGMNWMIPESV-DEOSSOPVSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.58, ALogP 3.29, HBA 5, HBD 5, PSA 167.69, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C(C)C)c3n2)cc1
InChIKey: MYPJEWVNJIBZCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.93, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.41
Compound (SMILES): CCCC(=O)Nc1nc(NCCOC)c2ncn(C(C)C)c2n1
InChIKey: QUYAMSUTSINHEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 2.2, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): Cc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIKey: SXXCTMWHPJKILL-NYYWCZLTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 225.27, ALogP 0.57, HBA 4, HBD 4, PSA 90.87, QED 0.34
Compound (SMILES): CCN(CC)Cc1c(O)ccc(/C=N/NC(=O)NCCNc2ccnc3cc(Cl)ccc23)c1O
InChIKey: ADJWHZIVAYREMY-IPPBACCNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.99, ALogP 3.89, HBA 7, HBD 5, PSA 122.11, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)O)c1)C(=O)N(C)C
InChIKey: TYVBQMIVRFOXDH-VWLOTQADSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human TF/FVIIa complex by chromogenic assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.61, ALogP 3.64, HBA 5, HBD 4, PSA 158.9, QED 0.3
Compound (SMILES): COCCNc1nc(NC(=O)CC(C)C)nc2c1ncn2C(C)C
InChIKey: AJCNVTZWQKPXGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant mammalian CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.42, ALogP 2.45, HBA 7, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: MUTKNBYEVNZQBV-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 466.9, ALogP 5.35, HBA 6, HBD 2, PSA 104.11, QED 0.45
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1
InChIKey: SCJWBYXWZGMQHS-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): COc1cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc(OC)c1OC
InChIKey: FRPMTGJEKAAEEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.57, ALogP 4.55, HBA 8, HBD 0, PSA 88.88, QED 0.34
Compound (SMILES): CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: DPIMRAGJKILGHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.54, ALogP 4.92, HBA 6, HBD 0, PSA 70.42, QED 0.38
Compound (SMILES): Cc1nc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)no1
InChIKey: PRUNDPIMQGIUFO-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor expressed in CHO cells assessed as inhibition of des-arg10-kallidin-induced increase in cytosolic calcium level by FLIPR assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: UHIOPNXEQKHQDI-WMLDXEAASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.51, ALogP 2.65, HBA 10, HBD 2, PSA 113.64, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1
InChIKey: BVHCPVREOGFUNX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 448.5, ALogP 4.25, HBA 7, HBD 0, PSA 79.65, QED 0.44
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZAHYPELYQYAPRU-MAUKXSAKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 495.54, ALogP 2.65, HBA 10, HBD 2, PSA 113.64, QED 0.42
Compound (SMILES): COc1cc(OC)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: ANDOOPVMUPEKIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): CN(C)C(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: APCZORVVDYPETN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.47, ALogP 1.95, HBA 7, HBD 1, PSA 88.39, QED 0.88
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: NIQLDGOLJPELPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.44, ALogP 1.61, HBA 7, HBD 2, PSA 97.18, QED 0.86
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: RJVVTFTZYVECEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.32, ALogP 3.23, HBA 5, HBD 3, PSA 78.51, QED 0.69
Compound (SMILES): CCCCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: HGZSLWUFOGHPTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.34, ALogP 3.62, HBA 5, HBD 3, PSA 78.51, QED 0.69
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1
InChIKey: WUAWDHDGRGQQSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.43, ALogP 0.79, HBA 8, HBD 2, PSA 105.38, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(O)cc3O)c3ccc(O)cc32)cc1
InChIKey: FNMXQCQMYOCDSW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 332.36, ALogP 4.12, HBA 5, HBD 3, PSA 78.51, QED 0.52
Compound (SMILES): Oc1ccc(-c2nn(-c3cccc(F)c3)c3cc(O)ccc23)c(O)c1
InChIKey: OFIVJOJVGANQBF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.32, ALogP 3.95, HBA 5, HBD 3, PSA 78.51, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: MAUCYALFIUOTRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.5, ALogP 2.16, HBA 8, HBD 1, PSA 98.98, QED 0.85
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.31, ALogP -1.02, HBA 9, HBD 4, PSA 138.82, QED 0.51
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1
InChIKey: WVBVFBWFVVPNPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.47, ALogP 1.92, HBA 7, HBD 2, PSA 97.18, QED 0.85
Compound (SMILES): O=C(Nc1ccc(COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: VTTXQJYYGCSRQS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.39, ALogP 4.61, HBA 3, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): Oc1ccc(-c2nn(Cc3ccccc3)c3c(Cl)cccc23)cc1
InChIKey: DPRKSCQCEZRMAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl
InChIKey: BGMUIZGMOHGDPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 receptor (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: VBMPKVGQNHLYJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: NNTCITHZIJTEGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: JZPKQJQPBVGRCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 691.01, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: KHJKFCLBRSESSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 705.04, ALogP 8.04, HBA 6, HBD 0, PSA 65.56, QED 0.12
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: GKRMYRFMYVGMMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 719.07, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.11
Compound (SMILES): CCN(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: YKPKDPUPDBYLBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 733.09, ALogP 8.82, HBA 6, HBD 0, PSA 65.56, QED 0.1
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: IQFIVNLEJJKLBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 706.97, ALogP 9.41, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: MARKCGVJXJFZHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 721, ALogP 9.34, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.O=C(O)C(=O)O
InChIKey: MNHNDSHKLIUDPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 735.03, ALogP 9.53, HBA 6, HBD 2, PSA 83.14, QED 0.07
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.[I-].[I-]
InChIKey: CIYMTGNBOMNRQZ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 749.14, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.08
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: GQFWFPVBIHHTGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZFBASLSZDCISGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChIKey: NPAAZPFDWTWFDL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.79, ALogP 4.86, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21
InChIKey: KGNRBLHSFFCQIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: GFLZXPLJINFGKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: UBJLQDSZSYHXLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 317.39, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: AJUVVGPOXGXRAI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.42, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2cccc(C(F)(F)F)c21
InChIKey: GOVUQMINVPOQRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.31, ALogP 5.01, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): CCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21
InChIKey: OEWGFWIYFTVVAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 286.76, ALogP 4.47, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ONJOWWUQGQUDTK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.39, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: LUPWFOJGRCESTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Oc1ccc(-c2nn(C3CCCC3)c3c(Cl)cccc23)cc1
InChIKey: NDUBFDHNGRZGIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.8, ALogP 5.18, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1
InChIKey: IYPUUNMLLKLEOH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.35, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21
InChIKey: ZDUDMCQPFKPISO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from ERalpha ligand binding domain
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.3, ALogP 4.32, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): O=C(O)CCCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: ZCUWRMCUAYZEHP-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.32, ALogP 3.58, HBA 4, HBD 1, PSA 76.74, QED 0.56
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZMYSFVQFZFGCMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.45, ALogP 5.19, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): CCC(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: OWPSSUJQRJLQHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.42, ALogP 4.8, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.[I-].[I-]
InChIKey: XMNUJBWKWUZYAE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 763.16, ALogP 9.11, HBA 4, HBD 0, PSA 59.08, QED 0.08
Compound (SMILES): CC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.[I-].[I-]
InChIKey: WYCCMMPZBMSCAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 765.1, ALogP 9.82, HBA 4, HBD 2, PSA 76.66, QED 0.05
Compound (SMILES): CCN(CCCCCCNc1ccc(-c2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: OXYGPYKFZHTXST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 679.01, ALogP 10.36, HBA 6, HBD 2, PSA 49, QED 0.07
Compound (SMILES): CCN(CCCCCCNc1ccc(Cc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: CAAWONCYYQXLJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 693.03, ALogP 10.28, HBA 6, HBD 2, PSA 49, QED 0.06
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CC1
InChIKey: UOAGLWXCVMDEEN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCC1
InChIKey: YWUOMRGHKANFJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 329.4, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: JIIIIMMXDNQSGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCCCC1
InChIKey: IBKAQSVTVQTIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.46, ALogP 5.33, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1
InChIKey: JBIXJDQVQFSQHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: FQJJCPJSVFSADI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.52, ALogP 3.61, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccnc(Nc3ncc(-c4ccccc4)s3)c2)CC1
InChIKey: YFVAGXCBQNGTOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.57, ALogP 3.03, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: XDYCIZMIODKDCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.43, ALogP 1.82, HBA 7, HBD 1, PSA 85.15, QED 0.91
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR T790M Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Oc1ccc(-c2n[nH]c3cc(O)ccc23)c(O)c1
InChIKey: WLDZDEMGKFWJNR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 242.23, ALogP 2.35, HBA 4, HBD 4, PSA 89.37, QED 0.53
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCNCC3)ccn2)s1
InChIKey: LJXLOEHKZRKIIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 300.39, ALogP 1.56, HBA 7, HBD 2, PSA 76.87, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCOCC3)ccn2)s1
InChIKey: WGUVPQBJXJTWIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 301.38, ALogP 1.99, HBA 7, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1
InChIKey: USBODMLQZDZYEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.42, ALogP 1.35, HBA 7, HBD 2, PSA 111.17, QED 0.87
Compound (SMILES): Cn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: MQBPSWJRXFMOOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 256.26, ALogP 2.36, HBA 5, HBD 3, PSA 78.51, QED 0.62
Compound (SMILES): CCn1nc(-c2ccc(O)cc2O)c2ccc(O)cc21
InChIKey: FPECYZJXGMTZAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.29, ALogP 2.84, HBA 5, HBD 3, PSA 78.51, QED 0.67
Compound (SMILES): Oc1ccc(-c2nn(CC(F)(F)F)c3cc(O)ccc23)c(O)c1
InChIKey: YUMVZGGRPJTXIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity
Measurement: EC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 324.26, ALogP 3.38, HBA 5, HBD 3, PSA 78.51, QED 0.68
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: ZDCIIHIXQUEUCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: AZXIPRTZIQWIHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CC1
InChIKey: HMOYOBUDEWMPCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: XFEVUBTYULCAIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.53, ALogP 3.02, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1CCCC1
InChIKey: NVVQQBAOOOCQIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 343.43, ALogP 4.94, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: VVBFXWGTEWPGMP-ZDPBTNRZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 565.6, ALogP 2.72, HBA 7, HBD 5, PSA 161.9, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: LRBVYKFKCTTYEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: LXWYKTWQUZXTEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: ALCLLRWUTXXWDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)[C@@H](C)O
InChIKey: JYHPUCFVOSETCS-BWLJVYSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 886.1, ALogP 3.71, HBA 12, HBD 6, PSA 236.79, QED 0.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)[C@@H](C)O
InChIKey: WEYWZMXSFLLLRK-WXPBYIMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 887.09, ALogP 3.11, HBA 13, HBD 6, PSA 249.68, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HCWUZEWHLXRLRK-BUDICBDCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 871.09, ALogP 3.03, HBA 11, HBD 7, PSA 253.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: HMSDNXVEBXGEAH-BWVRZSFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 872.07, ALogP 2.42, HBA 12, HBD 7, PSA 266.47, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: UZJPVQCJDMYHJV-SZZYCBGKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 955.2, ALogP 4.77, HBA 12, HBD 6, PSA 259.65, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nc2c1)C(C)C)C(C)C
InChIKey: VRCLAJDPVSPPNO-FVFUJALZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 956.19, ALogP 4.16, HBA 13, HBD 6, PSA 272.54, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: RGFRKOGKENKSEM-QTVQRZEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 899.1, ALogP 3.51, HBA 11, HBD 7, PSA 270.65, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCN1CCN(c2ccccc2OC)CC1
InChIKey: ODESIYLAWVFSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: UGKGEWQQNWUAQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)C1Cc2ccc(OCC(=O)O)cc2N1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIKey: ILJUSLWWFCHLNC-PCKAHOCUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 499.47, ALogP 0.81, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)CCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: PLYHLYPSWLEDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: DEWYNIPJGKJHFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-YARURSILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: RJYZMXKTUIJLHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CCCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: LNUFHAXUDNBNLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)c1)c1ccc(F)cc1
InChIKey: XMAYUKKFZWBWNS-AAJYVXIDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 582.7, ALogP 3.14, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: JFMANZSFYXURGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: BUMLEIQSRWKWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.61, ALogP 4.19, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ASSLNEHQIJFAJZ-YKQNXRHISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 5389 nM (pChEMBL 5.269999980926514)
Descriptors: MW 556.66, ALogP 2.37, HBA 6, HBD 4, PSA 141.83, QED 0.29
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc12
InChIKey: BAYMNCHSODLCJV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.38, ALogP 2.92, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3cccc(OC)c32)CC1
InChIKey: PMRDKFPBXSXGDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: BSKMMOMBNBKWTC-JTOILGAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as decrease in production of N-terminal fragment of sAPP
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 584.71, ALogP 3.02, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)nc2c1)C(C)C)C(C)C
InChIKey: SDENKGJNXFFADZ-PMDQCBHHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 984.25, ALogP 4.52, HBA 13, HBD 6, PSA 258.55, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H](C)O
InChIKey: IBEMTGYWBAPTNC-HMDVQFAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1000.25