lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(F)[C@@H]1C[C@H]1CCn1cnc2c(O)ncnc21
InChIKey: QVQSDTSXZCLYNT-RNFRBKRXSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.22, ALogP 1.33, HBA 6, HBD 3, PSA 121.36, QED 0.71
Compound (SMILES): C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XYCWBUDSPOTODB-SMDDNHRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Mu opioid receptor using [3H]-Naltrexone as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 219.33, ALogP 2.62, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WVBXBQBNRBFSQX-RUPCYPOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 751.93, ALogP 5.51, HBA 8, HBD 5, PSA 158.33, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WVBXBQBNRBFSQX-BTSKBWHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 751.93, ALogP 5.51, HBA 8, HBD 5, PSA 158.33, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: IBIIROXZGLAPGA-VEGQPAGDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 793.97, ALogP 5.61, HBA 8, HBD 5, PSA 165.65, QED 0.07
Compound (SMILES): Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: In vitro activity at Ionotropic glutamate receptor using cortical wedge assays in rat brain synaptosoma
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): N#CC(=C(/N)Sc1ccc(O)cc1)/C(C#N)=C(\N)Sc1ccc(O)cc1
InChIKey: LEQOKYNOTXUZHB-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.47, ALogP 3.37, HBA 8, HBD 4, PSA 140.08, QED 0.35
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1O)/C(C#N)=C(\N)Sc1ccccc1O
InChIKey: VCXKYIYUQGZFAQ-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.47, ALogP 3.37, HBA 8, HBD 4, PSA 140.08, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC(F)C2
InChIKey: DSSBILOVFAVPKS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 210.21, ALogP 1.58, HBA 3, HBD 1, PSA 55.17, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC2CF
InChIKey: OGEDKMOUMCNNLH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 210.21, ALogP 1.75, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: JRESBJUYAQJNMA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.29, ALogP 0.32, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: CUYUZKURRNVXNJ-DHZHZOJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.84, ALogP 4.84, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(CC[C@@H]3C[C@H]3C(F)(F)P(=O)(O)O)c2n1
InChIKey: YJOJXOBQNSPCAC-PHDIDXHHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.23, ALogP 0.91, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: YHZXQULQLNKEPU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.7, ALogP 4.19, HBA 7, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1CNC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1CCN(S(=O)(=O)c2cccs2)C[C@@H]1C(=O)NC(C)(C)C
InChIKey: QFHSEPSATCMBAS-YQKLYGQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to prevent cleavage of acompound by the HIV protease wild-type enzyme
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 670.9, ALogP 3.59, HBA 8, HBD 4, PSA 139.28, QED 0.23
Compound (SMILES): CCC(C)c1ccc2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: YDAFNZGJRSJYNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.55, HBA 8, HBD 1, PSA 108.85, QED 0.53
Compound (SMILES): CCC(C)c1cccc2c1OP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: UIVKNRTZXOCUIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.55, HBA 8, HBD 1, PSA 108.85, QED 0.53
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UZBJXXZZZVEMND-CHMDWTCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 615.82, ALogP 5.58, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: OFXDQYWUBQYOOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.51, ALogP 4.77, HBA 8, HBD 1, PSA 108.85, QED 0.46
Compound (SMILES): CC(=O)c1ccc(C2=CN3CCC2CC3)s1
InChIKey: UEPTUEJDVFQHBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 233.34, ALogP 3.02, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: JUVKEXOSBAUDSD-JRYOYHOESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 786.91, ALogP 1.75, HBA 7, HBD 10, PSA 280, QED 0.03
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2cc1OC
InChIKey: HTQPFCPNXGXUIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.72, ALogP 4.2, HBA 8, HBD 2, PSA 123.85, QED 0.33
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: JSFVVKYKNXUHIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.52, ALogP 4.63, HBA 8, HBD 1, PSA 108.85, QED 0.48
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): COc1ccccc1C(O)C1=CN2CCC1CC2
InChIKey: ZTQPUWZQTBIPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): C[C@H]1CN(CCC(=O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YIHISZKECJOEAT-MGPUTAFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.49, ALogP 4.33, HBA 4, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): C[C@H]1CN(CC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UJTGLABUUULACG-RBEDQOGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 325.45, ALogP 3.73, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](CO)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NFRLOVHUTPWZIU-PMUGGPHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 647.81, ALogP 4.77, HBA 7, HBD 5, PSA 146.22, QED 0.16
Compound (SMILES): N#CC(=C(/N)Sc1ccc(N)cc1)/C(C#N)=C(\N)Sc1ccc(N)cc1
InChIKey: FVSXQIPZCPEDAB-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: XBJQLIAOARQROY-CPCREDONSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 705.72, ALogP 3.69, HBA 8, HBD 7, PSA 215.85, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: LVUXYRJNPQQCHU-DTXPUJKBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 666.69, ALogP 3.2, HBA 8, HBD 6, PSA 200.06, QED 0.1
Compound (SMILES): Clc1ccccc1CNC1C2CC3CCCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: HTQPNCOATOPAJK-ICQJPXRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.06, ALogP 6.65, HBA 2, HBD 1, PSA 15.27, QED 0.45
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CP(=O)(O)CNC(C)=O
InChIKey: GQJHCCYCVVBXTD-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 391.45, ALogP 1.29, HBA 4, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2C=Cc2ccccc21
InChIKey: OZAISDVKJFKNET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki >> 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 315.42, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)C1=CN2CCC1CC2
InChIKey: FOFLCCPWXLOSCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 243.31, ALogP 2.49, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)O
InChIKey: WBOPTDUYQUSIFM-NOXDPAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 925.03, ALogP 3.39, HBA 8, HBD 11, PSA 294.57, QED 0.01
Compound (SMILES): CC(CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: LWVJZNVHMMYUMN-YGJWIAMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.53, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MXKSHMATDQKZDB-ZYADHFCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 717.91, ALogP 4.97, HBA 8, HBD 5, PSA 158.33, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: SCXPBQLVENQIFS-GTKRZRNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 757.97, ALogP 5.89, HBA 8, HBD 5, PSA 158.33, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: FXJTVXJIPMCAEO-YKKXUYLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 776.94, ALogP 5.38, HBA 9, HBD 5, PSA 182.12, QED 0.08
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](CO)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: FISQNAODWVZPAU-YCHAIXGXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 780.96, ALogP 5.31, HBA 8, HBD 6, PSA 175.32, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: TZKGOSNDFIBVER-GJBCSVNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 615.82, ALogP 5.58, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DHPZAPPLUMAXJQ-GOTSBHOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.63, ALogP 4.43, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NWQOISHEOCXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.94, ALogP 4.82, HBA 8, HBD 2, PSA 123.65, QED 0.36
Compound (SMILES): N#Cc1c(N)[nH]c(Sc2ccc3ccccc3c2)c1C#N
InChIKey: NUEJMJIJOXPIPG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.35, ALogP 3.64, HBA 4, HBD 2, PSA 89.39, QED 0.75
Compound (SMILES): N#CC(=C(/N)Sc1cccs1)/C(C#N)=C(\N)Sc1cccs1
InChIKey: URBJMZJLBGFLAN-UTLPMFLDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.53, ALogP 4.08, HBA 8, HBD 2, PSA 99.62, QED 0.47
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1cccc(I)c1
InChIKey: USMWYBNSYYRRNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.7, ALogP 5.05, HBA 6, HBD 1, PSA 85.32, QED 0.34
Compound (SMILES): N#Cc1ccc2c(c1)CNCC(F)C2
InChIKey: HXTCAQXMLDUMKQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CF)C2
InChIKey: UVZIROVIMYDLKZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 210.21, ALogP 1.58, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccsc3)nc12
InChIKey: MNXOQWXYDOXFPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.75, ALogP 3.37, HBA 6, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)Cn2c(=N)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc(C(C)(C)C)c1O
InChIKey: WDPVUOTYYIGUJQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.52, ALogP 7.46, HBA 5, HBD 2, PSA 71.01, QED 0.26
Compound (SMILES): Cn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21
InChIKey: SEIVTORZVHMTBH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.53, ALogP 4.64, HBA 5, HBD 2, PSA 71.01, QED 0.64
Compound (SMILES): CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: HCDQVZMOUXLXOW-ADGIFWSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 809.02, ALogP 6.09, HBA 8, HBD 6, PSA 175.32, QED 0.07
Compound (SMILES): CC(C)(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](CO)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)C(C)(C)C
InChIKey: FHIPHVDLTQPBNK-WIIQQBJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 885.12, ALogP 5.49, HBA 8, HBD 8, PSA 214.22, QED 0.05
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: CNLZZPOCZLNCTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.49, ALogP 3.71, HBA 10, HBD 1, PSA 135.15, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: HVYMUGCBVZIYRG-ROHNOIKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.66, ALogP 3.36, HBA 5, HBD 4, PSA 130.75, QED 0.35
Compound (SMILES): NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: RVMIIIKPFMQIGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: PESHFZNRQCTMDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.34, ALogP 3.49, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): C[C@@H](C[Si](O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-YYWHXJBOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.6
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3ncc(N4CCN(C)CC4)cc3c2)sc2ccc(Cl)cc12
InChIKey: GVCPIKGUADPSJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(C)CC3)cc2c1
InChIKey: RWCSWKZHOBWMGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 539.68, ALogP 2.7, HBA 8, HBD 2, PSA 117.86, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](CO)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: FPMJAYKSEQAMBK-AVMHPXDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 794.99, ALogP 5.7, HBA 8, HBD 6, PSA 175.32, QED 0.07
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: FISQNAODWVZPAU-IJIPESGRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 780.96, ALogP 5.31, HBA 8, HBD 6, PSA 175.32, QED 0.07
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: VEDIEJLAXGGJHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.37, ALogP 2.05, HBA 9, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)O)c4O3)O2)c(=O)[nH]c1=O
InChIKey: DTKOIKTXZRVBFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.37, ALogP 2.05, HBA 9, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): CC12CCC3C(C1CCC2=O)[C@H](Cc1ccccc1)CC1=CC(=O)CCC13C
InChIKey: HQCZIACCVMWDJB-XJJBKHASSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CO)Cc1ccccc1
InChIKey: SQROEJGKHXDYDS-KNQUDQSESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 659.87, ALogP 4.98, HBA 6, HBD 5, PSA 136.99, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
InChIKey: HXCJNPQEJMWFOR-UNFRKHOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 569.74, ALogP 3.37, HBA 6, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIKey: GBYQHFBLLASMDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.49, ALogP 3.71, HBA 10, HBD 1, PSA 135.15, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: GSJQYDZXLFBGOZ-FSSWDIPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.58, ALogP 2.33, HBA 5, HBD 4, PSA 130.75, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: JSHLPILKLSIYSO-MDTOHCRTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1073.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NC1(C(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)CCC1
InChIKey: CLTWSQLDTOTRPS-SUNPFQSESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1007.59
Compound (SMILES): Cc1cc(O)cc(C)c1CNC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3c2ncccn2)C[C@@H]1C(=O)NC(C)(C)C
InChIKey: UPTRZAHECQTLFN-GNNMJGRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to prevent cleavage of acompound by the HIV protease wild-type enzyme
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 784, ALogP 4.01, HBA 10, HBD 4, PSA 168.3, QED 0.16
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](O)C[C@@H](Cc4ccccc4)C(=O)NCc4c(C)cc(O)cc4C)[C@@H](C(=O)NC(C)(C)C)C3)s2)n1
InChIKey: VKURVJOVZNFUMU-OUTLAKLDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to prevent cleavage of acompound by the HIV protease wild-type enzyme
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 795.07, ALogP 4.77, HBA 11, HBD 4, PSA 165.06, QED 0.1
Compound (SMILES): O=C(CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: KJRQLODJJCERFP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.4, ALogP 2.32, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1
InChIKey: ZWNDRZDPXQTVSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.58, ALogP 0.35, HBA 10, HBD 1, PSA 109.6, QED 0.52
Compound (SMILES): COc1ccccc1OCCNCC(=O)N1CCCSc2c1cnn(C)c2=O
InChIKey: NHLDZKQSVSDHCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.49, ALogP 1.29, HBA 8, HBD 1, PSA 85.69, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCCCCC(=O)O)cc2c1
InChIKey: OEAFBNLSNHUBOT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.36, ALogP 1.83, HBA 3, HBD 5, PSA 132.06, QED 0.29
Compound (SMILES): Clc1ncc(OCC2CCCN2)cc1/C=C/c1ccccn1
InChIKey: XQTDYCVWQPMOPH-VOTSOKGWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.331 nM (pChEMBL 9.479999542236328)
Descriptors: MW 315.8, ALogP 3.43, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4o3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: IVTCEZMAQSROIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522.63, ALogP 3.72, HBA 7, HBD 2, PSA 127.76, QED 0.38
Compound (SMILES): N#CC(=C(/N)Sc1c(Cl)cccc1Cl)/C(C#N)=C(\N)Sc1c(Cl)cccc1Cl
InChIKey: PFFFDLYXUNYXRI-BEQMOXJMSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.25, ALogP 6.57, HBA 6, HBD 2, PSA 99.62, QED 0.28
Compound (SMILES): C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C1CCCCC1
InChIKey: QAANQHJXPHLYNG-UNFRKHOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.73, ALogP 4.28, HBA 5, HBD 4, PSA 130.75, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: FACAUYLYCYUNSS-RSYZFUPGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.69, ALogP 3.75, HBA 5, HBD 4, PSA 130.75, QED 0.32
Compound (SMILES): N#CC(=C1/Nc2ccccc2S1)/C(C#N)=C1\Nc2ccccc2S1
InChIKey: OSZGCNUYXBWVFI-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.44, ALogP 4.89, HBA 6, HBD 2, PSA 71.64, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: WGFSFQGWINXFDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.92, ALogP 4.43, HBA 8, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CC1NCCc2ccccc21
InChIKey: QPILYVQSKNWRDD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCN)N1
InChIKey: CWRGETLEMMGBDH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 636.8, ALogP 4.62, HBA 7, HBD 4, PSA 156.62, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: XPHVJIKSPLGZRT-DHZHZOJOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIKey: PLYLMXDSDZFWLJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.49, ALogP 0.75, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): CN1CCC1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: YFWYBLLFHSNZEH-NSCUHMNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 315.8, ALogP 3.38, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23
InChIKey: OMSFZBMJHQNEQZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.36, ALogP 1.51, HBA 7, HBD 2, PSA 82.76, QED 0.55
Compound (SMILES): N#CC(=C(/N)Sc1ccc(Cl)cc1)/C(C#N)=C(\N)Sc1ccc(Cl)cc1
InChIKey: IXQLUCHVXKQDHE-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.36, ALogP 5.27, HBA 6, HBD 2, PSA 99.62, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: QIDNMRQLLPNOCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.93, ALogP 5.96, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VWMYDUILCRHRQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.27, ALogP 5.03, HBA 6, HBD 1, PSA 85.32, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: KLBUJGBJGOUKLV-KCHLEUMXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 659.65, ALogP 2.13, HBA 10, HBD 7, PSA 224.73, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: LSRFHZYJGFZNDW-KCHLEUMXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 643.65, ALogP 2.43, HBA 9, HBD 6, PSA 204.5, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: AOMOJQKAHRHJLR-DTXPUJKBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 682.69, ALogP 2.91, HBA 9, HBD 7, PSA 220.29, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1cc(=O)c(O)co1
InChIKey: QVVNUFOTYLPXCI-CPCREDONSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 721.72, ALogP 3.39, HBA 9, HBD 8, PSA 236.08, QED 0.08
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCCCCCCC(=O)O)cc2c1
InChIKey: OXNCVPXHKUULSH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.61, HBA 3, HBD 5, PSA 132.06, QED 0.26
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3cccs3)nc12
InChIKey: STQFYEMJERDQPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.75, ALogP 3.37, HBA 6, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3cccs3)nc12
InChIKey: HBSPGCUYFBGEIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccoc3)nc12
InChIKey: CUIKPBVRWVBNLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptor in bovine cerebral cortical membranes
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(C(=O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc(C(C)(C)C)c1O
InChIKey: AVEDPTZUFCVDIR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 2866 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.69, ALogP 5.59, HBA 6, HBD 2, PSA 74.25, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc1
InChIKey: JJAVIZLUMJDTTP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory concentration against potent thrombin receptor-1 (PAR-1) on human platelets
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 525.74, ALogP 7.45, HBA 5, HBD 2, PSA 71.01, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JGNFBWKQUDHXOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.46
Compound (SMILES): CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: IHCTVFIGDKTSIG-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.8, ALogP 3.51, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCOC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: ARILGAKPNRJOIM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.73, ALogP 2.33, HBA 5, HBD 0, PSA 77.51, QED 0.63