lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2)n1
InChIKey: UBOLPDKRUDBMNR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.35, ALogP 1.02, HBA 7, HBD 2, PSA 98.26, QED 0.81
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 = 18500 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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCSC1
InChIKey: IVWFQGAVBNFSRW-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.24, ALogP 1.69, HBA 3, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: RWXZZBVYJHEKRB-VAWYXSNFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: XSRSJSNVABGFOB-QESAQDPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 617.76, ALogP -1.89, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: DZSOKJRJVUDKSN-CQJMVLFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 673.86, ALogP -0.79, HBA 8, HBD 8, PSA 279.5, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)Cc1ccc(NC(=N)N)cc1
InChIKey: KCBSONGMKLRTRU-DZUOILHNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 707.88, ALogP 0.57, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: WLSGGMCTCJGNCV-DZUOILHNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 650.82, ALogP 1.26, HBA 7, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: JUMHJHYJSCNPAH-DZUOILHNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 650.83, ALogP 1.26, HBA 7, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1OC
InChIKey: WWCWJYHHJWZHCY-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.46, ALogP 2.76, HBA 5, HBD 1, PSA 88.58, QED 0.83
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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): CCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N)N(C)C(=O)c1ccccc1
InChIKey: APPIPLVNPHOGCC-CQJMVLFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 673.86, ALogP -0.79, HBA 8, HBD 8, PSA 279.5, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)c1ccccc1
InChIKey: UPNZYRHBYCBYQG-LAJGZZDBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 636.8, ALogP 1.39, HBA 7, HBD 8, PSA 221.39, QED 0.04
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: Sterol 14-alpha demethylase cyp51A (SINGLE PROTEIN), Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)
UniProt: Q4WNT5
Assay: Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coli
Measurement: Kd = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: RAYSHNJWQNUEGP-LJWNLINESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 678.84, ALogP 0.4, HBA 7, HBD 10, PSA 257.27, QED 0.04
Compound (SMILES): CC1(C)OCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: IZGKGABELDQRQG-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 324.42, ALogP 2.82, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CC[C@@H]1CCCCN1/C(S)=N/c1cc(Cl)ccc1C
InChIKey: TZWBKDCHJLQIDG-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Activity against PPAR-alpha
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.44, ALogP 4.35, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: XZLNLOGXVHIPRF-XDHOZWIPSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.38, ALogP 2.91, HBA 6, HBD 2, PSA 108.07, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2cc(Br)ccc2c1
InChIKey: KNVPXLPBRSRJCV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: IXDFQNJGGTXFCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 318 nM (pChEMBL 6.5)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2F)cc1
InChIKey: VPNXLPFHSPYVQK-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 355.39, ALogP 3.02, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccco2)cc1
InChIKey: SVCMTPJODOREKO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 309.37, ALogP 2.33, HBA 4, HBD 1, PSA 83.26, QED 0.94
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: YDMFQRINHJCRDN-QXMHVHEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: WMZMCEGXVHXCCB-YBFXNURJSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2
InChIKey: WXBHDDCECOGPCJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.56, ALogP 3.87, HBA 6, HBD 2, PSA 101.57, QED 0.69
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 P38 alpha MAPK
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 558.91, ALogP 8.13, HBA 4, HBD 0, PSA 38.13, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NC2CCCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: KKSLZUZCCHEJDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.49, ALogP 5.33, HBA 5, HBD 3, PSA 91.93, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: QYGPQHCEKBUPMO-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.53, ALogP 2.74, HBA 8, HBD 2, PSA 127.35, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCNCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: MMPZXHFLUCMNOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.48, ALogP 3.7, HBA 6, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(COc4ccc(Cl)cc4)oc3C)ccc21
InChIKey: IZISSIGDVNWEKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.67, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: OYWJXXBCCOYYDV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.56, ALogP 4.47, HBA 6, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CCCCCCCC/C=C/C(=O)NCc1ccc(OC)cc1
InChIKey: LMTIMJXPSLFUCR-ZHACJKMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
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 P38 alpha MAPK
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
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 P38 alpha MAPK
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
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 P38 alpha MAPK
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCSC1
InChIKey: ZACJNKBUWNANBT-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 275.38, ALogP 1.57, HBA 3, HBD 2, PSA 62.12, QED 0.89
Compound (SMILES): CCCCCCCC/C=C/C(=O)Nc1ccc(OC)cc1
InChIKey: ZYKABORTQCIYBC-ZHACJKMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 289.42, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CRKQUWSYBPTKBS-LJWNLINESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 693.85, ALogP -1.08, HBA 8, HBD 9, PSA 288.29, QED 0.03
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 P38 alpha MAPK
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 569.94, ALogP 8.88, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIKey: BXJKLXTXWNJNEO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.85, ALogP 2.45, HBA 7, HBD 2, PSA 98.26, QED 0.58
Compound (SMILES): CCOc1cc(Cl)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIKey: ZULOWFXWSVUWJQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.24, ALogP 2.7, HBA 6, HBD 2, PSA 89.03, QED 0.48
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 = 2590 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 P38 alpha MAPK
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
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 P38 alpha MAPK
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 540.92, ALogP 7.99, HBA 4, HBD 0, PSA 38.13, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: SYXUZVGQAZAZDV-JBXUNAHCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 659.84, ALogP -1.14, HBA 8, HBD 9, PSA 288.29, QED 0.03
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.69, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1ccc(C#N)cc1
InChIKey: CYDFQDDUNDQZKI-KRCBVYEFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 675.84, ALogP 0.93, HBA 8, HBD 7, PSA 247.68, QED 0.04
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 P38 alpha MAPK
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
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 P38 alpha MAPK
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.52, ALogP 5.32, HBA 5, HBD 1, PSA 81.79, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCCN
InChIKey: TUUPIFIZDIPPQM-CQJMVLFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 631.82, ALogP 0.15, HBA 8, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: XXTXKHDGRSJLCW-CQJMVLFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 631.82, ALogP 0.15, HBA 8, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: SYXUZVGQAZAZDV-NDBXHCKUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 659.84, ALogP -1.14, HBA 8, HBD 9, PSA 288.29, QED 0.03
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(-c3ccccc3)cc21
InChIKey: ZHORMDGNABWUQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
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(C)(=O)=O)sc2c1CCCC2
InChIKey: SQOQKRHOECNUPD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.43, ALogP 1.88, HBA 6, HBD 2, PSA 101.57, QED 0.81
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 3.35, HBA 7, HBD 2, PSA 114.46, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1
InChIKey: DQZUJKMVUCHDJV-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 546.68, ALogP -1.39, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1
InChIKey: WUSKBVHDFFKPEG-GJZGRUSLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 418.5, ALogP -1, HBA 5, HBD 8, PSA 199.07, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1ccc(C)cc1
InChIKey: LZWBHMYCGAHSIG-KRCBVYEFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 664.85, ALogP 1.36, HBA 7, HBD 7, PSA 223.89, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: SAZRXGILRRFGGR-BBACVFHCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 726.92, ALogP 2.72, HBA 7, HBD 7, PSA 223.89, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NKEDZOVMTKMSJO-ZJZGAYNASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 628.78, ALogP -0.76, HBA 7, HBD 7, PSA 253.48, QED 0.04
Compound (SMILES): CCCCS(=O)(=O)NC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIKey: GJIVBQZMGXPSHL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 388.51, ALogP 3.06, HBA 6, HBD 2, PSA 101.57, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc2c1C(C)CCC2
InChIKey: BNHHZXJJNKNZKJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.56, ALogP 4.18, HBA 6, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccco4)oc3C)ccc21
InChIKey: TYIJPJRVSMIEIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 745 nM (pChEMBL 6.130000114440918)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.57, ALogP 3.65, HBA 7, HBD 2, PSA 114.46, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCSC1
InChIKey: DWUUSWYECFHFAP-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 356.45, ALogP 2.45, HBA 4, HBD 2, PSA 83.63, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: LRUGICXKSYJAMC-LKZKAFSPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 689.86, ALogP 1.54, HBA 7, HBD 8, PSA 239.68, QED 0.03
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc2c1CC(C)CC2
InChIKey: UEDYQOYXSITYBW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.56, ALogP 3.87, HBA 6, HBD 2, PSA 101.57, QED 0.69
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.55, ALogP 2.68, HBA 8, HBD 2, PSA 119.39, QED 0.69
Compound (SMILES): N[C@@H](Cc1ccc(-c2cccc(C(=O)O)c2)cc1)C(=O)N1CCSC1
InChIKey: HDUWGPMKHJFZQF-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.45, ALogP 2.45, HBA 4, HBD 2, PSA 83.63, QED 0.86
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: IJRBHDMRJJCVOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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): Cn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21
InChIKey: XENVXRJYANOSAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against human ERK2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.38, ALogP 2.93, HBA 7, HBD 1, PSA 86.92, QED 0.53
Compound (SMILES): C=CCn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21
InChIKey: WHPQRPGHYADIAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against human ERK2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.42, ALogP 3.58, HBA 7, HBD 1, PSA 86.92, QED 0.49
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.72, ALogP 9.23, HBA 2, HBD 1, PSA 38.33, QED 0.15