lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(C)cc4)CC3)c2cc1OC
InChIKey: UHGNQJUWNBEJLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.54, ALogP 3.69, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(O)cc1
InChIKey: QVDOSWZUBZJJCH-YTQUADARSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 504.59, ALogP 0.69, HBA 7, HBD 5, PSA 189.44, QED 0.13
Compound (SMILES): COCCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BTQKCPSKQILXRA-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 510.55, ALogP 2.32, HBA 7, HBD 4, PSA 161.92, QED 0.25
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIKey: QVMLKXWAMDYBPU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIKey: VAHMYLLZBSPZJZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: GGNZIVUNBRJHSL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.6, ALogP 4.17, HBA 7, HBD 1, PSA 72.31, QED 0.33
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC
InChIKey: VJGJRBKMUAJFQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.62, ALogP 4.68, HBA 6, HBD 1, PSA 63.08, QED 0.34
Compound (SMILES): COc1cc2nc(NCc3cccnc3)sc2c(OC)c1O
InChIKey: AAFZJNQGJYIQOB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.37, ALogP 3.03, HBA 7, HBD 2, PSA 76.5, QED 0.75
Compound (SMILES): Cc1c(O)c2ccccc2c2nc(NCc3cccnc3)sc12
InChIKey: VTNPGTRINXGCBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.41, ALogP 4.47, HBA 5, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(I)cc4)CC3)c2cc1OC
InChIKey: LFOOJYAKEYURQT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 535.41, ALogP 3.99, HBA 6, HBD 1, PSA 63.08, QED 0.24
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: MZLOJIXBFDLLQO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.61, ALogP 5.18, HBA 7, HBD 1, PSA 72.31, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.68, ALogP 2.59, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: FVGRCQWVXKAUCG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.44, ALogP 2.16, HBA 5, HBD 1, PSA 72.68, QED 0.93
Compound (SMILES): Cc1cccc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: LYRRSOZNQRVMQC-CRAIPNDOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: AWQXHPOIWPEBNU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.41, ALogP 4.15, HBA 6, HBD 1, PSA 63.08, QED 0.34
Compound (SMILES): CC(C)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: NBKQASQZUBJMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.47, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: POSGXQYVXRDBTO-OBAATPRFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 609.69, ALogP -1.81, HBA 7, HBD 9, PSA 268.36, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): COc1cc(OC2CCCc3ccccc32)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: FQBFFCJPJFASIN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.61, ALogP 5.91, HBA 5, HBD 0, PSA 68.31, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc4ccccc34)cc2)sc(N2CCOCC2)c1
InChIKey: RPXUZXKPLIIOMI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.52, ALogP 5.43, HBA 4, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: LELMKSWOCBJCBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.39, ALogP 1.9, HBA 4, HBD 2, PSA 83.54, QED 0.91
Compound (SMILES): CCCN1Cc2cc(C)ccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IFODQCSLFYJCSE-WIYYLYMNSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration as Adenylate cyclase activity was measured in rat homogenate
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: FBBYERPDTXXBTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 465.62, ALogP 4.51, HBA 6, HBD 1, PSA 62.75, QED 0.51
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c1
InChIKey: LUVBCUPQADXATH-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.5, ALogP 1.5, HBA 7, HBD 5, PSA 178.71, QED 0.21
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MHRYDJWKKUNWJY-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YVNITSOLRPDTNX-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/I)C(c1ccc(F)cc1)C2
InChIKey: DPMXOIFDTSTMKM-XNWCZRBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 566.6 nM (pChEMBL 6.25)
Descriptors: MW 429.27, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C/I)C(c1ccc(Cl)cc1)C2
InChIKey: FKTFVZQHVASJNO-XNWCZRBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PVAYDHDASDVWCK-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 688.72, ALogP 2.71, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FSNSRNCFARXZOP-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 688.72, ALogP 2.71, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
InChIKey: FUYGZJGUDRONJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.51, ALogP 3.96, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): CCCCCC[C@H]([C@@H](O)CO)n1cnc2c(N)nccc21
InChIKey: DJLCTLDJXDUKGX-YPMHNXCESA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of adenosine deaminase from calf intestinal mucosa
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.38, ALogP 1.88, HBA 6, HBD 3, PSA 97.19, QED 0.65
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)nccc21
InChIKey: DAWSASDELFSMFB-NWDGAFQWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of adenosine deaminase from calf intestinal mucosa
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1cc(OCC2CCCCC2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ALNJIRVGTQKZMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.47, ALogP 2.41, HBA 7, HBD 3, PSA 133.22, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(CCOP(=O)(O)CP(=O)(O)O)cc1
InChIKey: OCMKLNMSJRFUHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.38, ALogP 3.26, HBA 8, HBD 5, PSA 181.02, QED 0.22
Compound (SMILES): Cc1nc2ccc(CN(CCBr)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: AJAZCVVSAZICPC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.39, ALogP 2.68, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): COc1cc(CCCc2ccccc2)ccc1CC(C)N
InChIKey: ZGGKVIHEOVKYJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: PHTYZLGTCMSKSQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.94, ALogP 2.96, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): O=C(OC1CC2CCC3C1C(=O)NN23)c1ccccc1
InChIKey: BKPZSDPKAQRQMI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.3, ALogP 1.11, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIKey: MMHJXRXOQUNCTE-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 480.52, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.35
Compound (SMILES): COc1cc(O[C@H](C)c2ccncc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: RBQFEXQGZPKVGQ-LJQANCHMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 487.56, ALogP 4.99, HBA 6, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): COc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KQIHKLDDJJWHFE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 493.6, ALogP 4.22, HBA 6, HBD 1, PSA 80.34, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIKey: PWKIXUGLRAVBKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 447.37, ALogP 4.66, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21
InChIKey: TULJLYBRHAOBQC-YPMHNXCESA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of adenosine deaminase from calf intestinal mucosa
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 294.37, ALogP 2.86, HBA 5, HBD 2, PSA 76.96, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LAJGZZDBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: YBKLJTXDSBEVRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.41, ALogP 3.26, HBA 8, HBD 3, PSA 145.58, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: WWJLGEMPECUYJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.41, ALogP 4.17, HBA 8, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1
InChIKey: QUVZFYMCLQXFIQ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.42, ALogP 3.3, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: YBZAKGBWIWSXTC-QLBXQKMFSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.69, ALogP 4.84, HBA 2, HBD 0, PSA 14.24, QED 0.37
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2[N+](=O)[O-]
InChIKey: KBPSBXXEXKZSAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to inhibit [3H]mazindol binding in rat corpus striatum P2 synaptosomes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 334.33, ALogP 1.43, HBA 6, HBD 0, PSA 98.98, QED 0.47
Compound (SMILES): O=C(c1cccc2cc[nH]c12)N1CCN(Cc2ccccc2)CC1
InChIKey: PVAQDJVMUHSIQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C\I)C(c1ccccc1)C2
InChIKey: PTARSFHGDDMYOJ-YHYXMXQVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 308.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.28, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c3)cc2c(=O)[nH]1
InChIKey: WHPNNLNICFSLDK-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.48, ALogP 1.5, HBA 7, HBD 5, PSA 178.71, QED 0.29
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FJIRQAXCBOCEQN-YQZSHTGLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: IRBHAVXRXYJMRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.47, ALogP 2.81, HBA 9, HBD 3, PSA 162.65, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=N)N)cc1.Cl
InChIKey: ZBCKJIJBDNZHRJ-FTPOTTDRSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 205.26, ALogP 0.57, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): COc1cc(OC(C)c2cccnc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GYIPLZXDPSSLOV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 487.56, ALogP 4.99, HBA 6, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VECOVVSVBRZIJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.47, ALogP 3.29, HBA 5, HBD 0, PSA 54.9, QED 0.7
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl
InChIKey: FWGSJRZOTIAHEE-BYCLXTJYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 543.11, ALogP 5.71, HBA 7, HBD 2, PSA 97.97, QED 0.31
Compound (SMILES): CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: HWYZEJDWSUNZPS-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
InChIKey: IVRXDSYEBGHJBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.46, ALogP 3.15, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@@H](O)c1ccccc1
InChIKey: OVJYKTHYJGDFFS-DRMVORACSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.42, ALogP -0.03, HBA 10, HBD 5, PSA 145.78, QED 0.38
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCC[n+]2ccccc2)cc1
InChIKey: DMULUFYFWABVOT-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 228.34, ALogP 2.13, HBA 0, HBD 0, PSA 7.76, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XCEVNDYZCVEEJT-YASXMZIQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.09, ALogP 7.27, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: RHNOFZVTGNOXAN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.67, ALogP 7.01, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): COc1cc(CCc2ccccc2)c(OC)cc1CCN
InChIKey: YIMMOGDNQSRZTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 285.39, ALogP 2.99, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-TUCRWICHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O
InChIKey: HPMKMPNNTLGDLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.28, ALogP 4.92, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: JBKFSYGZKCTBDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.48, ALogP 4.88, HBA 8, HBD 2, PSA 102.49, QED 0.53
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: SKWPFZDNAAJPMH-DAHZNBDNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1239.53
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: GEAIKQKORIAWLH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.47, ALogP 2.39, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): COC(=O)C1=C(c2ccc(-n3ccnc3)cc2)NC(C)=C(C(=O)Nc2nccs2)C1c1ccccc1Cl
InChIKey: VSWONGHXBAKJFL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 532.03, ALogP 5.17, HBA 8, HBD 2, PSA 98.14, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QIZKEGQOQMEFPD-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: JCRRNSCPFUQUFN-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: YLEGWYXZMZBAFY-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](Nc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HMSKCZXYEIDCLU-LVINFGBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 798, ALogP 6.63, HBA 7, HBD 6, PSA 157.89, QED 0.05
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
InChIKey: COSSAOQSSXDIQW-JGVFFNPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3C)cc2)CC1
InChIKey: DCSHODGQAYSURK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 407.51, ALogP 4.08, HBA 5, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: FXIPXWLVYIHFEP-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 349.48, ALogP 3.63, HBA 4, HBD 0, PSA 39.5, QED 0.72
Compound (SMILES): CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: RGULNTQENHHTRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 348.49, ALogP 5.26, HBA 3, HBD 0, PSA 36.26, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: RNMJVOBQCWORLK-GFOWMXPYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.61, ALogP 3.15, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(CC5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AKOQGOCLYOOSEU-UOTLIPSBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 576.14, ALogP 7.97, HBA 3, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): COc1cc(CCCc2ccccc2)c(OC)cc1CCN
InChIKey: UCMBNCAZQUWZLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.41, ALogP 3.38, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c1
InChIKey: OMBICEMFCIHTGQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.51, ALogP 1.89, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)OC)SC2(C)C)C(C)(C)S1
InChIKey: XGWOYXHBTNEEIV-NJCGARBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 728.89, ALogP 0.55, HBA 12, HBD 6, PSA 193.06, QED 0.13
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: QGOAMMIGXAHGDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: HGZDLWBCOWFXST-YESZJQIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.5, ALogP -0.32, HBA 5, HBD 4, PSA 142.91, QED 0.18
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl
InChIKey: ICIZSYQKIZGOJH-LIZHXUNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.01, ALogP 4.97, HBA 8, HBD 1, PSA 95.17, QED 0.3
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(F)cc1
InChIKey: QMCIVCACYJRAAY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human N-terminal His-GST-tagged p300 (965 to 1810 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins in presence of biotinylated-histone H3/H4 followed by acetyl-CoA addition and measured after 10 mins by time-resolved fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 2.59, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: VKHXZIVZQNBARO-LMXAYPQSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 823.01, ALogP 5.71, HBA 7, HBD 7, PSA 173.68, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OWCCZVZPRSKALT-RHAMUZCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 723.87, ALogP 2.98, HBA 8, HBD 7, PSA 178.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1cccc2ccccc12)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: MHHKZFUWGOGERO-IVBRNKFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 785.99, ALogP 5.79, HBA 7, HBD 6, PSA 157.89, QED 0.06
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ccccc32)=NC(C)=C(C(=O)NC(C)(C)C)[C@@H]1c1ccccc1Cl
InChIKey: CWWHGYKGRHDFBA-MCKMWFOCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.11, ALogP 6.25, HBA 7, HBD 2, PSA 97.97, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: WQFIXFLIBHKDSR-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 650.72, ALogP 0.93, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): CCCCN[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: OGBBCDCRCVTNKS-YQYWCZHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 701.91, ALogP 4.24, HBA 7, HBD 6, PSA 157.89, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](Nc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: GMQZRGYLNOBSEZ-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 721.9, ALogP 4.96, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](SCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SRXISYVCUCCNLL-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 752.98, ALogP 5.79, HBA 7, HBD 5, PSA 145.86, QED 0.08
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CS1
InChIKey: NZAMMJKYTYHSHN-HTQZYQBOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 176.31, ALogP 1.17, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: QJFIAPPKZLXTPP-QZTJIDSGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3cnccc32)=NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: SVNUHZJJKRGKKA-OWWNRXNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 587.08, ALogP 5.76, HBA 9, HBD 2, PSA 123.75, QED 0.18
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O
InChIKey: QSVJJFGGTNOGQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 618.92
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)sc(N2CCOCC2)c1
InChIKey: BUPXEJLNJKUXIP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.25, ALogP 3.37, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=c1cc(-c2ccc(-c3csc4ccccc34)cc2)sc(N2CCOCC2)c1
InChIKey: ABOSKNBFTLZPNO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.54, ALogP 5.49, HBA 5, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YHWGARGFNUGEHK-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 724.7, ALogP 2.98, HBA 8, HBD 6, PSA 157.58, QED 0.12
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: SKIRJZLALIKBIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.41, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ccccc32)=NC(C)=C(C(=O)NC(C)(C)C)[C@H]1c1ccccc1Cl
InChIKey: CWWHGYKGRHDFBA-TVLNSTGRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.11, ALogP 6.25, HBA 7, HBD 2, PSA 97.97, QED 0.24