lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1
InChIKey: LMKJKOXMCNGFKX-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 CHO cells after 120 mins
Measurement: Ki = 308.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.53, ALogP 5.2, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCC2)nn1Cc1ccccc1
InChIKey: ZEWYSXWXUBWGAG-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 after 120 mins
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 421.5, ALogP 4.81, HBA 6, HBD 0, PSA 65.08, QED 0.42
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: GJLCUFJWXOCCCT-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 after 120 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.56, ALogP 5.37, HBA 6, HBD 0, PSA 65.08, QED 0.36
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCC2)nn1Cc1ccccc1
InChIKey: VMOSPBUWZZRALU-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 CHO cells after 120 mins
Measurement: Ki = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.48, ALogP 4.42, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: ZGKNTMJAAKRAAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins by liquid scintillation spectrometry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 435.53, ALogP 4.98, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): O=C1OC2(CCOc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: QYIRNSXQAVRKPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.85, ALogP 4.83, HBA 5, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): O=C1OC2(CCCc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: ARXGAYSNNUEORZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.87, ALogP 5.38, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC2(CCc3ccccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: RBPDUTMGGGWCRQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.85, ALogP 4.99, HBA 4, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C1OC2(CCc3c(Br)cccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: JCXWRXUTBDNJGO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.74, ALogP 5.75, HBA 4, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C1OC2(CCc3c(-c4ccccc4)cccc32)CC(O)=C1Sc1ccccc1Cl
InChIKey: YBTCMUJLQKYOKH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.94, ALogP 6.66, HBA 4, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1O
InChIKey: VTTVOWODYFXGJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.6
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1cccc(Oc2ccccc2)c1
InChIKey: USGJSQAQVXFMSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.48, ALogP 5.13, HBA 3, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCc3c[nH]c4ccc(O)cc34)ccc2c1
InChIKey: IITIMUIBPPQZLN-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 overexpressed in BEAS-2B cells assessed as calcium flux after 30 mins by Fluo-4 AM fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.47, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: UJCVXWLSXCRHLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluorescent resorufin conversion by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.53, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RWRSAYHAZBVTII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluorescent resorufin conversion by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.47, ALogP 5.14, HBA 2, HBD 3, PSA 65.12, QED 0.42
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O
InChIKey: GHZHQJSBFQYDPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Displacement of [3H]RTI-121 from mouse DAT in striatal membranes
Measurement: Ki = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.49, ALogP 3.19, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: GBLUBCSLYLIPET-KWONYSJQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 690.54, ALogP 2.31, HBA 11, HBD 6, PSA 194.02, QED 0.2
Compound (SMILES): C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CC(=N)NCCNc1c2c(c(NCCNC(C)=N)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: GRLUJHCOLTZNFG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.58, ALogP 3.67, HBA 7, HBD 6, PSA 129.96, QED 0.1
Compound (SMILES): Nc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: HZBYBPWTEQRTGG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccncc2)c(Cl)c1
InChIKey: WQQNYFFWISBZNB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccncc1
InChIKey: VGQCOWWMSJJMKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1
InChIKey: DFSJOYHCSMRYOD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.56, ALogP 1.4, HBA 9, HBD 3, PSA 129.45, QED 0.36
Compound (SMILES): CC(C)N(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1
InChIKey: SKWAAHKOPIVFIC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 346.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.61, ALogP 2.18, HBA 9, HBD 3, PSA 129.45, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: KYQDCEXEJARJQR-CBBWQLFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.41, ALogP -0.07, HBA 5, HBD 5, PSA 105.31, QED 0.54
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBVBVWYAKQVNNW-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IEMXTXDXUYPRHU-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BQHXLVRLDGOOJK-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 266.3, ALogP -1.37, HBA 5, HBD 5, PSA 105.31, QED 0.46
Compound (SMILES): Cc1ccccc1C/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DXOJFSBMLCHFJT-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1cccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: YCCNZNZQZKBAOG-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QGRRHVRVRHDODY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LIWBMOANWHCHAN-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): CCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XOEPKXNFJYTFLJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 274.36, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.4
Compound (SMILES): CCCCC(CC)/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: TZWAZIKJYVGDON-FXNBZEQJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 274.36, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.44
Compound (SMILES): OC[C@H]1N/C(=N\CCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IBWPCRZCROGJCY-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 294.35, ALogP -0.94, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SPASZKJKXKMWJL-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 216.24, ALogP -2.41, HBA 5, HBD 5, PSA 105.31, QED 0.35
Compound (SMILES): OC[C@H]1N/C(=N\C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LIPYOJRMSNSLPB-VPOLOUISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 258.32, ALogP -1.24, HBA 5, HBD 5, PSA 105.31, QED 0.43
Compound (SMILES): OC[C@H]1N/C(=N\CC2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBOHQVBIMYGTHT-RYPBNFRJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 230.26, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.38
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QCVHZANWYMXGTD-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 272.35, ALogP -0.99, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CMGWVGRBQOBCHY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 286.37, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): N=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KIFBXZRNIGNERW-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 176.17, ALogP -2.99, HBA 5, HBD 6, PSA 116.8, QED 0.25
Compound (SMILES): O=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AJJXPYDGVXIEHE-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 177.16, ALogP -3.44, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIKey: UOWNCPKDJJHRRJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 317.35, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.9
Compound (SMILES): Cl.NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIKey: AMPPYVSYNCYQEV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 217.23, ALogP 0.96, HBA 4, HBD 2, PSA 81.14, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: PGHJYUATTUXMSH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 332.36, ALogP 1.94, HBA 6, HBD 3, PSA 105.48, QED 0.59
Compound (SMILES): Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: POJCDCHYQLBLOH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 232.24, ALogP 0.38, HBA 5, HBD 3, PSA 93.17, QED 0.53
Compound (SMILES): CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: MYWRQDNAPJWUSO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 274.28, ALogP 0.55, HBA 5, HBD 3, PSA 96.25, QED 0.56
Compound (SMILES): CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: ZZJQASGOLBFQNU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.31, ALogP 0.94, HBA 5, HBD 3, PSA 96.25, QED 0.56
Compound (SMILES): CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: ZZLMORFDMAOBOY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 302.33, ALogP 1.19, HBA 5, HBD 3, PSA 96.25, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: CUWFEJVIZZQNCM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 316.36, ALogP 1.58, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: BCTKXGZXZRVSQJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 331.38, ALogP 1.52, HBA 5, HBD 4, PSA 108.28, QED 0.5
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1
InChIKey: LGMNTGBSDLNSAJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.35, ALogP 1.85, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1
InChIKey: OQNJTJVDXVRAAX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1
InChIKey: DZQODXUHSICRDF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1
InChIKey: MDRSEUSHAKMGJK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 351.37, ALogP 1.43, HBA 6, HBD 4, PSA 122.27, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1
InChIKey: XHKYHEBAKPKAIX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 351.37, ALogP 1.43, HBA 6, HBD 4, PSA 122.27, QED 0.31
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RZWUVNLTQGLJCA-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: MALUDQJRFWLZQG-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: AVVKTTRYZQZYQY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.47, ALogP 4.4, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)cnc1O2
InChIKey: CFGIPEFZRVYXID-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: GXOBAIFEPOPJJA-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 450.47, ALogP 3.78, HBA 8, HBD 1, PSA 101.08, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12
InChIKey: NBQMQFRPAJCJKY-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12
InChIKey: HPMNONWWSUHESS-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12
InChIKey: YAIILFXOQLIACI-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)CCO1
InChIKey: PVRPBUIVTLGNNB-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12
InChIKey: PQIYMULTKYMCAI-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: XDXKCXYAVKKRNF-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.46, ALogP 4.95, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: WNWBYUIGGUXYAA-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 449.45, ALogP 4.52, HBA 7, HBD 1, PSA 106.41, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12
InChIKey: MXGKIAXWSDJQEC-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: HVHWAHSJCSERGA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 428.47, ALogP 4.37, HBA 6, HBD 1, PSA 82.62, QED 0.46
Compound (SMILES): COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: NSZIOJJFVANMBW-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 3.75, HBA 7, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: KAUGEXWMBITOIF-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 430.44, ALogP 3.1, HBA 7, HBD 2, PSA 102.85, QED 0.45
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SPUIRELLQQZNEL-JPYSFOGZSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using keto-D-DY-FRET as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1206.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1
InChIKey: HTJKIAGROZBWBD-CAVYSCNFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.71, ALogP 3.23, HBA 5, HBD 4, PSA 133.47, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1
InChIKey: GTXOFOIKWLWIBH-FYIZHPKFSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.68, ALogP 2.69, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: XFXLHTCKXLMBQJ-CAVYSCNFSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.66, ALogP 2.56, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: YGCFQCIVTNJIRZ-AVCGJXAMSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Enzyme Activity Assay: The fluorogenic substrate used for measuring Der p 1 proteolytic activity was 2-aminobenzoylvalylalanylnorleucylseryl-(3-nitro)tyrosinyl aspartamide.  This compound is internally quenched by fluorescence resonance energy transfer (FRET)(see Zhang, et al., 2007).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.67, ALogP 2.49, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)c1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: SHJMSUUOYSQXCT-MYELJEHHSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 584.72, ALogP 3.29, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIKey: XPZCTDKNEQPYSH-KCHLEUMXSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 576.74, ALogP 3.47, HBA 5, HBD 4, PSA 133.47, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: CCUYSXKYVUHBQN-QOAWAWRESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.73, ALogP 3.65, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: IOKMALQJPVCZFH-VFHOHQAYSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.72, ALogP 3.04, HBA 6, HBD 4, PSA 146.36, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: FYDREBBXFPNYIE-QOAWAWRESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.69, ALogP 2.91, HBA 6, HBD 4, PSA 146.36, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: NSERSTSKXVNSRV-BFMBIBTESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.66, ALogP 2.59, HBA 5, HBD 3, PSA 124.68, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: FBMZFZNYUJODQU-RBDMOPTHSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Enzyme Activity Assay: The fluorogenic substrate used for measuring Der p 1 proteolytic activity was 2-aminobenzoylvalylalanylnorleucylseryl-(3-nitro)tyrosinyl aspartamide.  This compound is internally quenched by fluorescence resonance energy transfer (FRET)(see Zhang, et al., 2007).
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 515.66, ALogP 1.89, HBA 6, HBD 4, PSA 146.36, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CCN(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: SJCXJPNTAQTRPG-NGYIFUPDSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 543.71, ALogP 1.39, HBA 6, HBD 4, PSA 136.71, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1.O=C[O-]
InChIKey: VULRJFTYVZBXMR-SJOKEHIFSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.74, ALogP 1.53, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCOCC1
InChIKey: NTKCCRCNHVBTQE-RRDJUMLSSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 550.66, ALogP 1.54, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: DMMMPIHCSFGSSS-ZAAXVRCTSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.59, ALogP 1.32, HBA 5, HBD 4, PSA 133.47, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(N)=O
InChIKey: LCDWPYBVAAYQJB-JLJPHGGASA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.52, ALogP 0.53, HBA 5, HBD 4, PSA 147.46, QED 0.42
Compound (SMILES): CNC(=O)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(C)C
InChIKey: SHUFELJNIOCAEQ-QILLFSRXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.55, ALogP 0.79, HBA 5, HBD 4, PSA 133.47, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C)C[C@]21C
InChIKey: SMOPXQKRXWCZSD-WFOQEEKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 3.31, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): C#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: UQCYTCPLHRBBEH-OKIGDJELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 2.98, HBA 8, HBD 0, PSA 109.11, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)CC4)no2)cc1Cl
InChIKey: LPIQDXLGZWUWJI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.92, ALogP 4.33, HBA 6, HBD 1, PSA 88.69, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1Cl
InChIKey: UGSLGAPQJRZGJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.91, ALogP 4.51, HBA 7, HBD 1, PSA 97.92, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1C#N
InChIKey: AGTGVLAOPNEXOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.48, ALogP 3.73, HBA 8, HBD 1, PSA 121.71, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCCC(=O)O)CCO4)no2)cc1C#N
InChIKey: YXBFZKOGBUMFOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.51, ALogP 4.12, HBA 8, HBD 1, PSA 121.71, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCC(=O)O)C4)no2)cc1C#N
InChIKey: OWXAFZOLVSPKGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.48, ALogP 3.9, HBA 7, HBD 1, PSA 112.48, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N
InChIKey: PMSAGBCEJZBAAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.45, ALogP 3.51, HBA 7, HBD 1, PSA 112.48, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: GATYYZKXXCNCED-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.94, ALogP 4.9, HBA 7, HBD 1, PSA 97.92, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)O)CC4)no2)cc1C#N
InChIKey: QIWHWPKYKRUPPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 3.55, HBA 7, HBD 1, PSA 112.48, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCC(=O)O)CC4)no2)cc1Cl
InChIKey: LQLCBKNCYQPZER-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.94, ALogP 4.72, HBA 6, HBD 1, PSA 88.69, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
InChIKey: ZMLPTFHGLRILHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.53, ALogP 4.33, HBA 7, HBD 1, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)O)no2)cc1Cl
InChIKey: NDRMLAKOSVJASB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.89, ALogP 4.51, HBA 6, HBD 2, PSA 97.48, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)O)no2)cc1C#N
InChIKey: CVQSVTFJKLGTJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.45, ALogP 3.72, HBA 7, HBD 2, PSA 121.27, QED 0.62