lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: UXUWQRWGVZEJFT-MKGBJFALSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.67, ALogP 4.2, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C
InChIKey: KXCJXXZNWBYCRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.44, ALogP 5.38, HBA 2, HBD 0, PSA 9.23, QED 0.68
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1
InChIKey: BHBOTTMNPGXYAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 216.26, ALogP 2.66, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: HTDJZMISNHTPTM-CCEZHUSRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 248.31, ALogP 3.44, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): COc1cc(Br)c2occ3c2c1[C@H](CN)CC3
InChIKey: MCSPMJGZGOTGPU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 296.16, ALogP 3.19, HBA 3, HBD 1, PSA 48.39, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NN2CCC=N2)cc2c1OCC2(C)C
InChIKey: AOLYIHGSBQNUIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.41, ALogP 3.67, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 231.13, ALogP 1.72, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ZDRKWFOPEONBOM-OUKQBFOZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.25, ALogP 2.11, HBA 5, HBD 3, PSA 129.9, QED 0.33
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Cl)cc12
InChIKey: DFMYMBOVJFENDP-BUHFOSPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.7, ALogP 2.85, HBA 3, HBD 3, PSA 86.76, QED 0.54
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: AUCHXXIFGAHPKU-YUMQZZPRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: AUCHXXIFGAHPKU-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIKey: HCLAUXCJQUNKKP-BUHFOSPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.15, ALogP 2.81, HBA 3, HBD 3, PSA 86.76, QED 0.42
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: QTAKCQDISKEWPT-BUHFOSPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.15, ALogP 2.96, HBA 3, HBD 3, PSA 86.76, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: QAWBIEIZDDIEMW-FPYGCLRLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 5.62, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: STJCFOPXJIECBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro human Neuropeptide Y receptor Y5 functional antagonism (reporter gene assay)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 1091.3 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: DWUKVVALJWDAKP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 771.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): CCCOc1cc(Cc2c(N)nc(N)nc2CC)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: AASOHLRCOMFYBT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.58, ALogP 4.19, HBA 9, HBD 2, PSA 123.97, QED 0.39
Compound (SMILES): c1ccc(CCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YPYBLULGXVPCAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.5, ALogP 5.64, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): c1ccc(CCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YUKBVZQFSKIXRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.45, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: XVRRLCDIHFGWQI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 292.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DRVXIPMHENHGQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 3541.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 1.64, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21
InChIKey: GXSCFBFBNQZZJL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.15, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OTGMDPZBQYYTPF-OCSVHVNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 determined by displacement of [3H]U-69593 from guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 619.77, ALogP 2.63, HBA 6, HBD 5, PSA 150.78, QED 0.16
Compound (SMILES): c1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: ZWVYJKKPUUUTFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.42, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): c1ccc(CN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: PQZAXDIYQMDNRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 288.39, ALogP 4.43, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Clc1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1Cl
InChIKey: KQHWFSJEUGZFOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.31, ALogP 5.78, HBA 1, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIKey: CIMSZEBDSUDLPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.55, ALogP 5.99, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): COc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: STDHINPODVHROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]ABP688 from mGluR5 in rat brain membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 223.28, ALogP 2.8, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
InChIKey: SKZQZGSPYYHTQG-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): C(=C/c1ccccc1)\CN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: IAERDBQBVRZFGA-RMKNXTFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.43, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)c1
InChIKey: DBLVBZCVQQNBML-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIKey: NWUYWKYKVCEBTP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIKey: YDHPGKMAVWLLPZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.27, ALogP 2.55, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: ORNKWELBWBJVHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.41, ALogP 5.71, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCN1Cc2ccccc2C1
InChIKey: MPKSTKAGDZAZCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 375.49, ALogP 4.77, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: XLLDPLOTIOIWDK-UCJDAUIDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.94, ALogP 5.23, HBA 8, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-WOJBJXKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(CCN1C2CCC1c1c([nH]c3ccccc13)C2)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: MGJFUWQIAPYYNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.59
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-RFVHGSKJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: YXKHQJBOOHMHDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 256.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.45, ALogP 3.09, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIKey: CGTOIDPIJHADNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 470.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.42, ALogP 3.08, HBA 6, HBD 2, PSA 96.28, QED 0.61
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: JKPVPRNBQSDFKM-NROWOOLRSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.94, ALogP 5.08, HBA 8, HBD 4, PSA 146.88, QED 0.18
Compound (SMILES): CCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: JHINOHPYDGQNSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.42, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(C(=N)N2CCCC2)cc2c1OCC2(C)C
InChIKey: MVJXCZVBDMHVDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.45, ALogP 4.08, HBA 2, HBD 1, PSA 36.32, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: JLWOLQCRSHKHEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.38, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of (BChE) Butyrylcholinesterase of horse serum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition constant against human recombinant Monoamine oxidase-B 
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc2c(/N=N/C(=N)S)c(O)[nH]c12
InChIKey: JWOYEHHAFIQJFI-CCEZHUSRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.73, ALogP 3.78, HBA 3, HBD 4, PSA 84.59, QED 0.27
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: LVGMKZGFMFKDTM-PTMYVKAOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 667.92, ALogP 4.84, HBA 8, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
InChIKey: OZFZEVAJUHXLRM-YRCZKMHPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.93, ALogP 4, HBA 9, HBD 5, PSA 175.56, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccccc1=O
InChIKey: HYLLVLPQGWZUHR-KRCBVYEFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C
InChIKey: CEVZFFRSTOBDSX-LJWNLINESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 690.94, ALogP 2.53, HBA 12, HBD 4, PSA 177.59, QED 0.19
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: NMAPUKLHAPDGKS-DTWKUNHWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: NMAPUKLHAPDGKS-IUCAKERBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: ZVKNLYSSNJWJRQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 144.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: VDPIFYWUFLUUKO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 539.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnc(C)s1
InChIKey: NLDDSFIWYIFSEC-DZUOILHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 707, ALogP 4.16, HBA 11, HBD 4, PSA 159.77, QED 0.19
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): COc1ccc2occ3c2c1[C@H](CN)CC3
InChIKey: JQWMJWBECNKMTK-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 217.27, ALogP 2.43, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): Oc1ccc2c3c1OC1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DKEIJHBYXUNGCD-VKZBBXDISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-MERQFXBCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): C[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: CMHODBMVRLRLOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.28, ALogP 3.07, HBA 2, HBD 2, PSA 61.54, QED 0.55
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC
InChIKey: POWGIEXWLGAZNH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii (Toxoplasma gondii)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.34, ALogP 0.56, HBA 7, HBD 2, PSA 104.45, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 466.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-YOLQKYPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U-69593 (1.2-2.2 nM) to guinea pig brain membranes
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IWNZFRIMIJVODM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.54, ALogP 4.69, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nc[nH]n1
InChIKey: PDNQJHCIOPMOOL-FWEHEUNISA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.9, ALogP 2.73, HBA 10, HBD 5, PSA 175.56, QED 0.18
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YNJLEXNLBZQNTP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.4, ALogP 4.83, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 3737.7 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccc(=O)cc1
InChIKey: RWNFORGFQCZXSD-ORYMTKCHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
InChIKey: KLENYDNRGAWIAG-ORYMTKCHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): CCCCC(CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: HBHZUROEKSPXNL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.57, ALogP 4.95, HBA 5, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: QPCNVTNXJFMGQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.68, ALogP 6.66, HBA 5, HBD 2, PSA 87.05, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: OOIGXWNGPHUGLB-GIFPIDKJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 610.75, ALogP 3.75, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1
InChIKey: CPOXGDKAMUYYMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: PKUZHLZHLVHAIO-QYUDBREXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of isoproterenol-stimulated cAMP accumulation in HEK 293 cells expressing human Adenosine A3 receptor
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 528.96, ALogP 1.3, HBA 12, HBD 4, PSA 175.47, QED 0.26
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccncc1
InChIKey: GBZJUXXQDANXHV-YDPTYEFTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: FYDPHJLAPZGAEJ-WBUPHKQUSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.86, ALogP 4.06, HBA 8, HBD 4, PSA 146.88, QED 0.23
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: PMSOAMPMDRCKQW-PTMYVKAOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity was measured on porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.98, ALogP 4.79, HBA 9, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)s1
InChIKey: DKEAXYAQHUXDHX-RVDMUPIBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 411.59, ALogP 5.18, HBA 5, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: XGOULJOKRIZKRT-UWDVWBIHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc1ccccc1
InChIKey: WYDKBAJLSXXPOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.53, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: SQJSOPAMKIMPBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C/CN(C)C
InChIKey: AAFLHUGZAQQWED-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): N=C(N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-JYFOCSDGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against trypsin.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIKey: BXQIAYMIOWYCGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 324.16, ALogP 4.25, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(OC)cc2)s1
InChIKey: VWOMMCGIMIJHDR-RVDMUPIBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 395.52, ALogP 4.46, HBA 5, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc(C)c(Br)s1
InChIKey: ZTIUSUMCSZNDJL-UXBLZVDNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.32, ALogP 3.86, HBA 4, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C)ccc3N2CCC1=O
InChIKey: SNEPAAKJPPNOQM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type I in human scalp homogenates
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 227.31, ALogP 2.99, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: VOYMOBPSYVKQGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.54, ALogP 4.99, HBA 6, HBD 0, PSA 42.66, QED 0.45