lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NUSIKGTVAZPOLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O
InChIKey: XGXHOVRCWULHEO-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.42, ALogP 6.21, HBA 4, HBD 2, PSA 75.63, QED 0.17
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NC[C@@H](O)[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XZYSPYVNXHJCFN-FVQOFQNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 967.23, ALogP 1.65, HBA 12, HBD 10, PSA 239.12, QED 0.06
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]34)[C@@]2(C)C[C@H]1O
InChIKey: SFKQLDFGZQMCLQ-QBHBXPQWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 23780 nM (pChEMBL 4.619999885559082)
Descriptors: MW 440.67, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: CITNMKKLNPYCDV-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.45, ALogP 3.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12
InChIKey: JTQDBIFZWJTIIQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1
InChIKey: YRUPFXOYFDKGAN-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.28, ALogP 0.93, HBA 5, HBD 3, PSA 120.93, QED 0.73
Compound (SMILES): CCCCC(CCC)n1ccc2cc(/C(=C/C(=O)Nc3ccccc3OCCCC(=O)O)CC)ccc21
InChIKey: NVMYVXFONNDJFW-GHVJWSGMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 504.67, ALogP 7.85, HBA 4, HBD 2, PSA 80.56, QED 0.16
Compound (SMILES): CC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(CC(C)C)CC(C)C)c1
InChIKey: VOSCTQFUSMMLAP-DARPEHSRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 518.7, ALogP 7.95, HBA 4, HBD 2, PSA 80.56, QED 0.17
Compound (SMILES): Cc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIKey: LKNPQTJUMDVBTC-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 465.55, ALogP 5.91, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS
InChIKey: VJXGETICKRSWGC-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.5, ALogP 3.24, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: IKODPYRAGXSFPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: SCZIYDLQAOTRFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCC[C@@H]1CS
InChIKey: SEWLVLMEAAFQQO-HUUCEWRRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: HFLAWQABFGBTLF-OEANBFCYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 935.23, ALogP 3.71, HBA 10, HBD 8, PSA 198.66, QED 0.06
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CO)c2)C(=O)O)cc1
InChIKey: KAGJXFTXZQLTKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: OIFHTMLNBMLSPV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: MTGALPCIDMQJOU-HHUFISPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.74, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): COc1cc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc(OC)c1
InChIKey: XAKKOTVGIIAFND-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.34, ALogP 1.53, HBA 5, HBD 1, PSA 98.93, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1
InChIKey: TXLLMBFXXGBJFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: JKCJSSANBKMGDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-HZPDHXFCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS
InChIKey: KSCNYKDWJTZFRI-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: NHPMGBFDAPCAMB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: KFSJDULVAZTEOX-HWKANZROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(-c2ccccc2)cc1
InChIKey: HPWXTXFKWYWTON-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 356.38, ALogP 3.18, HBA 3, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): NC(=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: FTGSZGGBPJYMPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.33, ALogP 3.13, HBA 4, HBD 2, PSA 88.32, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: IMQKXTRDVUWCMO-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): NCCc1ccc(Cl)c(Cl)c1
InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 190.07, ALogP 2.49, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2)CC(C)(C)N1
InChIKey: XBJCQTTVNQVVSH-UHFFFAOYSA-N
Target: Adenosinetriphosphatase (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8A2
Assay: Compound was tested for in vitro inhibition of osteoclast vacuolar acid pump
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.42, ALogP 5.21, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)n2)CC1
InChIKey: SPQWTMZQAGLHOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.29, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: JJUOVIJQDCAPJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CN(C)C)cc2)C(=O)O)cc1
InChIKey: KQBFGNMCYBISJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1ccc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)c1
InChIKey: CLDWIYLTZCNVHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CDUYEXOQKSPFJG-GQCTYLIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CCCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: GGDYXDQZMDYGQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 449.43, ALogP 4.88, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): C[S+]([O-])c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: DNCAKXFLZHRVPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.4, ALogP 3.77, HBA 4, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity for nicotinic acetylcholine receptor alpha 7 from human neuroblastoma SH-SY5Y cells; n=3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: CAHYOYDJQOYIKJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.2, ALogP 1.05, HBA 3, HBD 0, PSA 54.45, QED 0.51
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(=N)S)ccc21
InChIKey: PAOUENQJLUCJPL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 220.25, ALogP 1.1, HBA 3, HBD 2, PSA 61.23, QED 0.32
Compound (SMILES): CCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1
InChIKey: VEOISHOMDBGRAD-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 522.65, ALogP 6.24, HBA 5, HBD 2, PSA 78.87, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(Cl)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UEDUPTHBCYCYHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: NUGZWZGJOFRYRK-KEKNWZKVSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.45, ALogP 2.93, HBA 4, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: RCGSYJNOCWJPHN-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.35, ALogP 1.19, HBA 4, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2sc(C)nc2C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XBMDTXBEJOMCKZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.9, ALogP 5.23, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cc2)n1
InChIKey: BIFUGRALHILHLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.35, ALogP 5.32, HBA 5, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQHQXMNEXGAPSG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.89, ALogP 6.31, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Br)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: MXMBBJRAKFGEKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 443.73, ALogP 5.92, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COC(=O)O[C@]1(C(=O)O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VCDCQVDTYXJKOP-MVXSLYKFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 574.49, ALogP 1.82, HBA 13, HBD 6, PSA 226.58, QED 0.11
Compound (SMILES): CCCC(CCC)n1ccc2cc(/C(=C/C(=O)Nc3ccccc3OCCCC(=O)O)CC)ccc21
InChIKey: ZHSMCKXYPHEUSQ-QURGRASLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Compound was tested in vitro for inhibitory activity against type 2 5-alpha reductase Isozyme homogenated from rat epididymis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.64, ALogP 7.46, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OC2CCN2C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: OMWJGDTVCBGYPM-SFCXHYMASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 582.7, ALogP 7.23, HBA 5, HBD 2, PSA 78.87, QED 0.15
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OC[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: QEGRZXUKGARHKH-DHIFEGFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 565.63, ALogP 5.98, HBA 7, HBD 2, PSA 122.01, QED 0.12
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)cnc2n1
InChIKey: AURBMPJKJCBLSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: YSSYHMDWUMVMEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR assessed as reduction in consumption of NADPH using DHFA as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIKey: MCJXREHANCKWCW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 549.55, ALogP 6.55, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HGIQAONNGREZAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CN(C)c1ccnc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: SCZBRERNCHTBCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.37, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cc(Cl)ccn2)CC1
InChIKey: ZUIIRJOZQKJSMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.75, ALogP 4.68, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): COc1ccc(COc2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: JFAQCBRVMNWZQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 577.49, ALogP 8.3, HBA 5, HBD 2, PSA 76.66, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(N2CCCC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RGRGMBBVLPNXOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.45, ALogP 7.31, HBA 4, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): C[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O)C(=O)O
InChIKey: FPJWKLATJZBTIV-CWQZNGJJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): O=C(NCCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: GOYJKJWZABKDJP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.36, ALogP 3.1, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2nccs2)c1
InChIKey: NBLNPRWCBOMBQN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.94, ALogP 5.82, HBA 5, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(O)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: JZFBVCHXLWYIEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.34, ALogP 6.42, HBA 4, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1
InChIKey: XQLNYDBVDXBJPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(=O)O)c2)C(=O)O)cc1
InChIKey: SFNALBHHDKEQGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: AVAFNNKIIKKSIQ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 648.81, ALogP 4.49, HBA 9, HBD 2, PSA 129.14, QED 0.2
Compound (SMILES): COc1ccsc1C(=O)Nc1ccc(C)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: PDMDFSVXZWXYPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.89, ALogP 5.22, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XNJFYYHKBBYRHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.31, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: YYJQTOKVRNZEPY-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.37, ALogP 2.87, HBA 5, HBD 4, PSA 108.92, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1)NO
InChIKey: TWAKWKHDTZWUMO-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.45, ALogP 3.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: MEUDPIAUJMKMCM-HHJPVQDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 825.11, ALogP 1.64, HBA 10, HBD 6, PSA 181.08, QED 0.13
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)O)cc1
InChIKey: XTHZFZNFGAGHCA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.64, ALogP 6.19, HBA 7, HBD 3, PSA 127.68, QED 0.12
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): CCOP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)OCC
InChIKey: SUFFPAPPSXNKNZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.48, ALogP 3.67, HBA 6, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): O=C(NCCNCc1cccc(-n2cccn2)n1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: QPVNRIKBOANOCT-OKTNOGNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 379.51, ALogP 2.69, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3cccc(-n4cccn4)n3)c2c1
InChIKey: XNYDMDGXTWAAQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.42, ALogP 3.09, HBA 5, HBD 2, PSA 67.76, QED 0.5
Compound (SMILES): COc1ccc(CCNCc2cccc(-n3cccn3)n2)cc1
InChIKey: KAPWBDLNKJIWQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 308.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.97, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2ccccn2)CC1
InChIKey: NYQISQXAPHJJAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.36, ALogP 4.46, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)C[C@]1(O)[C@H](O)C=C1CCC12
InChIKey: NFUPFSNXXJIMLH-UXKPTZKWSA-N
Target: Delta(7)-sterol 5(6)-desaturase (SINGLE PROTEIN), Candida albicans
UniProt: O93875
Assay: Inhibition of 5-Desaturase involved in ergosterol biosynthesis
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 224.3, ALogP 0.98, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIKey: FXPJQHOEFHTFSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.95, ALogP 3.87, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: UNDZGVGFCUPWDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 409.92, ALogP 3.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: ZMKDYQONTIIETL-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: GZUZWPNOXCTYDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 505.81, ALogP 7.37, HBA 4, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CNC(=O)OCc1ccccc1
InChIKey: AILANHLKGGHWMP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.41, ALogP 2.27, HBA 6, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCCCc1ccccc1
InChIKey: ZFDIXRMRTODLFR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.44, ALogP 3.41, HBA 4, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)OP(=O)(O)CCc1ccccc1
InChIKey: RDOUPIADSAQBRY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.39, ALogP 2.63, HBA 4, HBD 3, PSA 112.93, QED 0.5
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)NCP(=O)(O)O
InChIKey: RRECHJMJHOXSBV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 330.28, ALogP -0.09, HBA 4, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: DTMVJVGRYJOBAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.92, ALogP 3.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): O=C(N1CCC(CNCc2cccc(-n3cccn3)n2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: YMUPRZJYALSPGS-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 433.6, ALogP 3.81, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: DMLXNKWQCYDQHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 381.52, ALogP 3.18, HBA 5, HBD 1, PSA 63.05, QED 0.83
Compound (SMILES): Clc1ccc2c(c1)CNCC2
InChIKey: BLRKQLICTKRDDZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 167.64, ALogP 1.99, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C#N)cc2)c1
InChIKey: WCBHSAUIPPLXNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.93, ALogP 6.24, HBA 4, HBD 2, PSA 81.99, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: KHDHIFIZCUGHBQ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 232.24, ALogP 0.55, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(=O)O)ccc21
InChIKey: ROPLRWWORDJINQ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 205.17, ALogP 0.54, HBA 3, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: QLYZQSIMMHWDMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): O=C(c1ccccc1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: IAIMCUOEZFUZNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.48, ALogP 2.91, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CCCCC1OC(=O)/C=C\c1ccc(O)c(O)c1
InChIKey: ABRIKWKVYABQBU-OXAWKVHCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: FHYHSSSYAYUMJH-NXZHAISVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.41, ALogP 3.1, HBA 8, HBD 4, PSA 133.52, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIKey: BHWYCHMTRSNAIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 539.49, ALogP 6.46, HBA 5, HBD 2, PSA 64.68, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: OZHIJMYHRRHABN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.85, ALogP 4.86, HBA 3, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: SFGLUYLLXHBRQN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.85, ALogP 5.35, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Br)cc2)c1
InChIKey: ZINRCTTXYKLXLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 499.82, ALogP 7.13, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: FYZHNHHNHSEJGK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.92, ALogP 6.37, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCCC1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ABRIKWKVYABQBU-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VZCWTEHKAAGLQX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.35, ALogP 6.29, HBA 4, HBD 3, PSA 84.22, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](O)C[C@]1(S)CC=C1CCC12
InChIKey: CUUYETVQWIEUSK-FUODJGDSSA-N
Target: Delta(7)-sterol 5(6)-desaturase (SINGLE PROTEIN), Candida albicans
UniProt: O93875
Assay: Inhibition of 5-Desaturase involved in ergosterol biosynthesis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 224.37, ALogP 2.95, HBA 2, HBD 2, PSA 20.23, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2C)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: VUZQMQLOGAJZPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.49, ALogP 6.16, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3s2)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: ZHLDDMAQXYATAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 404.47, ALogP 5.85, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2O)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WHOUMWOPGIGSTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.92, ALogP 6.07, HBA 4, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): CC(N)Cc1ccc(Cl)cc1
InChIKey: WWPITPSIWMXDPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 169.66, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCOC(=O)COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: HWNLGEBALKTMJZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.43, ALogP 6.65, HBA 6, HBD 2, PSA 93.73, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: VCGZVERQHWNQSW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)C(NCCN1CCCCC1)=Nc1cccnc1N2
InChIKey: XJFLPPCWHZCRPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 3.95, HBA 5, HBD 2, PSA 52.55, QED 0.88
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ncc[nH]3)n2)CC1
InChIKey: MFVMDLRHMCIQDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.37, ALogP 4.42, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)c1
InChIKey: KNAQSMYZBPPORE-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.31, ALogP 1.52, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1C
InChIKey: LHPPNUAJOLSUPA-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.34, ALogP 2.13, HBA 3, HBD 1, PSA 80.47, QED 0.88