lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MWEIZALZQKSIDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.23, ALogP 1.72, HBA 4, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(Nc3ccccc3)[nH]nc2s1
InChIKey: WIVJBVXMFDYZEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.32, ALogP 3.15, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: JFHXVIXBGWKRGK-OALUTQOASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.41, ALogP 2.74, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: QMMPFJGZOGDNHT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 566.8 nM (pChEMBL 6.25)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(CN3CCCCC3)n[nH]c2s1
InChIKey: KMIHVDIUSIWJBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 2.4, HBA 5, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)cc12
InChIKey: MELHJKUYOBXOER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.22, ALogP 1.03, HBA 3, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): CC[C@H]1CCCCN1/C(S)=N/c1cc(Cl)ccc1C
InChIKey: TZWBKDCHJLQIDG-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity against PPAR-delta
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.87, ALogP 4.83, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GLJBTNGNJZDANQ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.69, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.2
Compound (SMILES): Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BUGWHHJMDZILIY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccccc3Cl)c12
InChIKey: UPGDJDYZVVFRFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): c1cncc(-c2ccc3cccc4c3c2CC4)c1
InChIKey: CKORXOPHZBFEPV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of aldosterone synthase (CYP11B2) expressed in V79 hamster fibroblasts
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 231.3, ALogP 4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): c1cncc(-c2ccc3c4c(cccc24)CC3)c1
InChIKey: BWVFIMXEVGYZOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of aldosterone synthase (CYP11B2) expressed in V79 hamster fibroblasts
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 231.3, ALogP 4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): C[C@@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cccc(O)c1
InChIKey: PNSBSFRKQIWBKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.63, ALogP 3.86, HBA 10, HBD 3, PSA 140.65, QED 0.33
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HJTPKZQJTVYNCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 573.92, ALogP 8.4, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: OAUFPDQMACFAMN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 388.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: LDACFZBJXUAJHJ-AMXOMPAFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 337.4, ALogP 2.87, HBA 4, HBD 4, PSA 113.01, QED 0.22
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: SQVVDENKWLPOFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: OHPWSHVSJWSBMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LYPZBCWBZNVKMO-XABOCNADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.5, ALogP 3.41, HBA 10, HBD 5, PSA 207.1, QED 0.06
Compound (SMILES): CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: XUVLWOMQFOJIDP-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.69, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)c3ccccc3)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: ZRQNHCUCPHPESK-WKDCXCOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 523.59, ALogP 5.17, HBA 6, HBD 2, PSA 120.9, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: CNVFENCTUFMYBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.42, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: XNDSNFANNLNJCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibitory activity against JNK2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.46, ALogP 4.74, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Cl)cc4)cc3c2=O)CC1
InChIKey: KEFRGKGZIBGWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippocampus after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 401.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: XRHMVCVKZQLVNP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 544.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: COQMBZDAQWGIGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.44, ALogP 4.26, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)cc1
InChIKey: OJLPXQRQXJPIKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: JQOVBKYILXMYIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 557.47, ALogP 7.88, HBA 4, HBD 0, PSA 34.47, QED 0.26
Compound (SMILES): CCC/N=C(\S)Nc1cc(Cl)ccc1C
InChIKey: YOXYULLTHVLPOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity against PPAR-delta
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.78, ALogP 3.76, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)CC1
InChIKey: UJXSEZDSHGPMOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.43, ALogP 2.68, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: ALIXTVBPMHJTAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.27, ALogP 0.99, HBA 4, HBD 3, PSA 100.87, QED 0.73
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(OCc2cccc3c(C#N)cc(C(=O)c4ccccc4)n23)cc1
InChIKey: SRAFQSKWPYXHJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 613.71, ALogP 7.08, HBA 6, HBD 2, PSA 120.9, QED 0.14
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AGIZACGBAVDGOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 654.67, ALogP 5.14, HBA 9, HBD 2, PSA 131.5, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1
InChIKey: PIEWMLRJDLRRIA-OVCLIPMQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: VUQWPTAESZCLIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.7, ALogP 4.22, HBA 10, HBD 2, PSA 123.66, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)O
InChIKey: GYBOIDMCHWKXRL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 331.37, ALogP 4.33, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: WXLRBDMDGLLZRS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.34, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc2cc(Br)ccc2c1)c1ccccc1C(=O)O
InChIKey: BZTPIBLYAWWYLK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 384.23, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): COC(=O)C(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: LKKGYKDFEPORRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.28, ALogP 0.14, HBA 6, HBD 3, PSA 127.17, QED 0.53
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)COc3ccccc3)c12
InChIKey: CAVFEAKOYPWCSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccs3)c12
InChIKey: CFCOQYROFLFNOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 2.35, HBA 5, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2cnc(Cl)c(Cl)c2)n1
InChIKey: PVJVYRHCDOBYFG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 388.24, ALogP 2.32, HBA 7, HBD 2, PSA 98.26, QED 0.61
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc(O)c2ccccc2n1
InChIKey: JJUBDOVDJAHWMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.68, ALogP 4.41, HBA 11, HBD 3, PSA 153.54, QED 0.26
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: QFNDMWXKSLDXLR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against src
Measurement: IC50 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: RWXZZBVYJHEKRB-VAWYXSNFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.5, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCCc1ccc(OC)cc1OC
InChIKey: XMYVZURGMHKJPB-VAWYXSNFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZMNWFTYYYCSSTF-SOAUALDESA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of TCR stimulated IL2 production in mice administered orally
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: HSOYBAXURXRYKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.53, ALogP 4.76, HBA 8, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1
InChIKey: ZOHSDJUPFBCELP-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.35, ALogP 2.6, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): CCCCCCCC/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: WIIKQPYVNBGCKQ-MDZDMXLPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): C=CCCCCCCCCC(=O)Nc1ccc(OC)cc1
InChIKey: HBBKITXQQTYAAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C=CCCCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: AZTOJNFOJHNDQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: 14-alpha sterol demethylase (SINGLE PROTEIN), Neosartorya fumigata (Aspergillus fumigatus)
UniProt: Q96W81
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affinity constant
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): CC[C@@H]1CCCCN1/C(S)=N/c1cc(Cl)ccc1C
InChIKey: TZWBKDCHJLQIDG-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity against PPAR-delta
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.87, ALogP 4.83, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: MLSDGZDBIVDXEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.44, ALogP 4.35, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2cc(Br)ccc2c1
InChIKey: KNVPXLPBRSRJCV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.2, ALogP 4.55, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: LWJMRSYDIYWZOL-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.66, ALogP 7.39, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: HOCMLWROGBYBPA-QXMHVHEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): C=C(C(=O)O)C(CCCCCC)C(=O)O
InChIKey: HKMDCNSGDQBQLI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.26, ALogP 2.3, HBA 2, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: IXDFQNJGGTXFCB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 271.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: GEQAHGXLBPYTMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.62, ALogP 5.31, HBA 9, HBD 2, PSA 120.42, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: ACWCZTSMEMBDNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 626.66, ALogP 5.23, HBA 9, HBD 2, PSA 114.43, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1nc2ccccc2n1C
InChIKey: KHBDGONPDISQDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.68, ALogP 4.04, HBA 11, HBD 2, PSA 138.24, QED 0.3
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: CMFPSTWYLODPNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.69, ALogP 4.64, HBA 10, HBD 2, PSA 125.35, QED 0.3
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(Cl)ccc2n1C
InChIKey: NNOQJLWWECHQDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 615.14, ALogP 5.3, HBA 10, HBD 2, PSA 125.35, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1
InChIKey: CKBWTRSIUARPEC-OVCLIPMQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5881 nM (pChEMBL 5.230999946594238)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: YDMFQRINHJCRDN-QXMHVHEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)(C)C2
InChIKey: GXZDJVXLCLROKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.58, ALogP 4.26, HBA 6, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1
InChIKey: TZWVWEKHMVIEJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.91, ALogP 8.13, HBA 4, HBD 0, PSA 38.13, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: QYGPQHCEKBUPMO-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.77, ALogP 8.95, HBA 2, HBD 1, PSA 38.33, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: WGUQNXILGCVNIV-QXMHVHEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.8, ALogP 8.96, HBA 3, HBD 1, PSA 47.56, QED 0.11
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCN(C)CC2)sc2c1CCC(C)(C)C2
InChIKey: WAMIWEPNSIHPHZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.61, ALogP 2.05, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ncccn2)sc2c1CCC(C)(C)C2
InChIKey: YSPKWCKRBQZHNB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.53, ALogP 2.74, HBA 8, HBD 2, PSA 127.35, QED 0.54
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(COc4ccc(Cl)cc4)oc3C)ccc21
InChIKey: IZISSIGDVNWEKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.97, ALogP 5.98, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: VUAYHPSOKPDUPI-QXMHVHEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.8, ALogP 8.96, HBA 3, HBD 1, PSA 47.56, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(OC)cc1
InChIKey: VIOMOPPOTQCWCZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.67, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCc1ccc(OC)cc1
InChIKey: LMTIMJXPSLFUCR-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCCc1ccc(OC)cc1
InChIKey: WHWQEVQBWRYYLL-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.47, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)sc2c1CCC(C)(C)C2
InChIKey: YBHCAAVIBUPDBH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.55, ALogP 4.97, HBA 6, HBD 2, PSA 101.57, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)sc2c1CCC(C)(C)C2
InChIKey: WOXVYFAINVHUMV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.55, ALogP 4.85, HBA 7, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: CVKAIIGWOZSOOP-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.69, ALogP 7.51, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: NYDOBQAKUBDIGG-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.69, ALogP 7.51, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccnn2C)sc2c1CCC(C)(C)C2
InChIKey: QCXRGTRTXDAYSS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.55, ALogP 2.68, HBA 8, HBD 2, PSA 119.39, QED 0.69
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: BNCLSGYMSOUADZ-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.8, ALogP 9.06, HBA 3, HBD 1, PSA 41.57, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)cc1
InChIKey: GVVBDSXGTXGHEV-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.61, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C#N)cc2)sc2c1CCC(C)(C)C2
InChIKey: GPEYHWQPZHXNKL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.57, ALogP 3.82, HBA 7, HBD 2, PSA 125.36, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCc3ccccc32)sc2c1CCC(C)(C)C2
InChIKey: RGWPCXBKTMYCIA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.61, ALogP 3.87, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(C4CCCC4)oc3C)ccc21
InChIKey: JUGJRTWWYZTNAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.52, ALogP 5.4, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(C4CCCCC4)oc3C)ccc21
InChIKey: VZZWXAKUDHTJLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 411.54, ALogP 5.79, HBA 4, HBD 1, PSA 72.56, QED 0.59
Compound (SMILES): CN1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIKey: DZESTJPBFUVRJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 541.88, ALogP 8.1, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: AABDRJHZBVPFLI-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(Cc4ccc(F)cc4)oc3C)ccc21
InChIKey: DEEPBHHDSMSJBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.51, ALogP 5.48, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CC1(C)C=C(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC(C)(C)N1
InChIKey: AFYPLGXAWPGZHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 555.91, ALogP 8.69, HBA 3, HBD 1, PSA 34.03, QED 0.27
Compound (SMILES): O=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl
InChIKey: PULZCVVMWDBVFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.85, ALogP 7.76, HBA 3, HBD 1, PSA 34.03, QED 0.3
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4C)oc3C)ccc21
InChIKey: KCTSMXXWKQWOHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCCCCCCC/C=C/C(=O)Nc1ccc(OC)cc1
InChIKey: ZYKABORTQCIYBC-ZHACJKMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.42, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CC(C)N1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIKey: GWXQVVGHKJLDQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 569.94, ALogP 8.88, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIKey: CLMINGVFBLJBNN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.21, ALogP 2.31, HBA 6, HBD 2, PSA 89.03, QED 0.49
Compound (SMILES): CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3F)n2)CC1
InChIKey: AAVGYEROXZEBTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 542.46, ALogP 7.62, HBA 4, HBD 0, PSA 38.13, QED 0.27
Compound (SMILES): CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccccc3Cl)n2)CC1
InChIKey: SIEBMZODRMQBDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 540.92, ALogP 7.99, HBA 4, HBD 0, PSA 38.13, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: PCMWSIUVWOIBKZ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 464.69, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): CC(C)(C)N1CC=C(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: GIMALXBZPHYBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 555.91, ALogP 8.64, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
InChIKey: UFNBDHGHPMABQB-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CCNC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: HXVNOSINGOXKMH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 388.52, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CN1CCN(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)CC1
InChIKey: AMHXVALGTLRIMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 443.6, ALogP 3.68, HBA 4, HBD 0, PSA 44.61, QED 0.62
Compound (SMILES): COC(=O)C(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: PQKRNNAFDPMGSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.91, ALogP 7.5, HBA 5, HBD 0, PSA 51.54, QED 0.23
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(C)c4)oc3C)ccc21
InChIKey: ANZBIERYZKGLBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(C(C)=O)cc21
InChIKey: PZFWDMJGWVGKPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 5.61, HBA 5, HBD 1, PSA 89.63, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1F)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: LFXQMSUBNHNYDM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(OC)cc4)oc3C)ccc21
InChIKey: QRAPSYCJHNENAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.52, ALogP 5.42, HBA 5, HBD 1, PSA 81.79, QED 0.48
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(COc4ccccc4)oc3C)ccc21
InChIKey: OVYJLNXJESPOMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.52, ALogP 5.32, HBA 5, HBD 1, PSA 81.79, QED 0.46
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(-c3ccccc3)cc21
InChIKey: ZHORMDGNABWUQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.59, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccn2)sc2c1CCC(C)(C)C2
InChIKey: RDKRQOKUYFGGDU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.54, ALogP 3.35, HBA 7, HBD 2, PSA 114.46, QED 0.69
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccco4)oc3C)ccc21
InChIKey: TYIJPJRVSMIEIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.46, ALogP 5.01, HBA 5, HBD 1, PSA 85.7, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cn2)sc2c1CCC(C)(C)C2
InChIKey: WWIPSIPQPKJGFU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 3.65, HBA 7, HBD 2, PSA 114.46, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2nccn2C)sc2c1CCC(C)(C)C2
InChIKey: LDGNWIULKYPMJL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.55, ALogP 2.68, HBA 8, HBD 2, PSA 119.39, QED 0.69
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: IJRBHDMRJJCVOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCOCC2)sc2c1CCC(C)(C)C2
InChIKey: NQESGWXXYKXKQW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.56, ALogP 2.14, HBA 7, HBD 2, PSA 114.04, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCCCC2)sc2c1CCC(C)(C)C2
InChIKey: WFPZCINJLCGRPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.59, ALogP 3.29, HBA 6, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(F)c2)CC1
InChIKey: VAVXEYAGRWBBSX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): C=CCCCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: VVCVQUPLYXSISW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(OC)cc1
InChIKey: BPZTVPWTNLWRSN-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.72, ALogP 9.23, HBA 2, HBD 1, PSA 38.33, QED 0.15
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCCCCC2)sc2c1CCC(C)(C)C2
InChIKey: ZFIIHLHNNWIGBS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.62, ALogP 3.68, HBA 6, HBD 2, PSA 104.81, QED 0.66