lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1
InChIKey: FXHUAMJZVUMXSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 298.46, ALogP 4.26, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C(C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: QLLHBFHVPQQFRB-ZEQRLZLVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 >> 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.55, ALogP 2.78, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2Cc1ccccc1
InChIKey: LTGLAVOFBOVUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 308.43, ALogP 3.8, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)c1ccccc1
InChIKey: JQCCQHBMYRBHBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.41, ALogP 3.44, HBA 4, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CC(C)N(CC(=O)NO)C(=O)CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GTJPTRZNILSWIP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 522.58, ALogP 4.44, HBA 5, HBD 3, PSA 111.21, QED 0.25
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(OC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: PAIUNIRTUIJSDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 520.82, ALogP 6.95, HBA 3, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: HHTSDLZRISJTJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.38, ALogP 1.39, HBA 5, HBD 5, PSA 150.43, QED 0.41
Compound (SMILES): N=C(N)c1cccc(NC(=O)CC2CC(c3cccc(C(=N)N)c3)=NO2)c1
InChIKey: JBHLECUKMKIADA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: QMHAVRWTBJIMDL-KFSCGDPASA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 571.59, ALogP 6.68, HBA 4, HBD 3, PSA 107.72, QED 0.15
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)Nc3cccc(C(=N)N)c3)C2)cc1
InChIKey: FANJQZZLBBBSPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): C(#Cc1cn[nH]c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BHIIBEUBCSPDET-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 2.72, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: CXSBVUAWHYXWQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 293.41, ALogP 3.11, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MFTYXDJIYBBSIZ-RTNMLALUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2c1
InChIKey: DHURVCCJNXTVJV-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 609.73, ALogP 3.07, HBA 6, HBD 5, PSA 163.51, QED 0.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N(C)C(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HFVHXZZXLLPDAE-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1163.27
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WYRXQQKTJSYKLV-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1163.27
Compound (SMILES): O=C1NC(=O)C(c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)S1
InChIKey: BTMVNTBNPIYHBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.5, ALogP 5.35, HBA 6, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): C=CC1C=CC=CC1/C=C/OCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCC)C(C)CC
InChIKey: QCFXVTNUYVJGLM-CZIZESTLSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 565.76, ALogP 3.99, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1ccc2c(Oc3ccccc3)cc(-c3ccccc3)nc2n1
InChIKey: NGZKBFPWUDPEFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): CC1CC(NCc2ccccc2)C(O)C(O)C1O
InChIKey: CWMJMLDDWUSQAN-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 0.27, HBA 4, HBD 4, PSA 72.72, QED 0.62
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])CCc1ccccc1-2.[Na+].[Na+]
InChIKey: NTUMYPZTBWSOLC-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 507.5, ALogP 5.19, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): CC(C)c1nc(-c2cc(F)c(F)c(F)c2F)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: JGKJWIMYNVLKIS-GGMCWBHBSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 553.42, ALogP 5.65, HBA 4, HBD 3, PSA 107.72, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1\CCCOC1=O)CCC(N)=O
InChIKey: SRSHUAUFIFSSSC-YQXVJBJNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Catalytic rate constant (Kobs/[I]) was evaluated against human rhinovirus (HRV) serotype 14 3C Protease (3CP)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 606.72, ALogP 3.07, HBA 7, HBD 4, PSA 165.92, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: RSDDZMAUWZLPJU-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 485.49, ALogP 5.33, HBA 4, HBD 3, PSA 107.72, QED 0.34
Compound (SMILES): C(#Cc1cc[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: GXBHAMNCULDZSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 292.43, ALogP 3.71, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): Fc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: LKVDAHJEKBQEEF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.4, ALogP 3.25, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWKYSCXPUJXZOK-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1163.27
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N)C3)cc1
InChIKey: ZDYBCYVCWBMNOH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 342.42, ALogP 2.1, HBA 5, HBD 2, PSA 85.32, QED 0.75
Compound (SMILES): CN(C)CCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: DCCVQPUCAMNNAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.46, ALogP 3.37, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WNWARJDBRPPQHE-UZQVXWQFSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 483.48, ALogP 5.5, HBA 4, HBD 3, PSA 107.72, QED 0.35
Compound (SMILES): COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: NUCBKNOJPICACS-NZWDVSGPSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.57, ALogP 0.42, HBA 9, HBD 3, PSA 148.46, QED 0.19
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+].[Na+]
InChIKey: GOUNEEDBNQYCDO-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 521.53, ALogP 5.58, HBA 4, HBD 3, PSA 107.72, QED 0.29
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])Cc1ccccc1-2.[Li+].[Li+]
InChIKey: GYAUJRKNONUFFM-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.47, ALogP 5, HBA 4, HBD 3, PSA 107.72, QED 0.26
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(F)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WQVMDWVJOZJJFA-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.45, ALogP 5.23, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@H]1CO1)OCc1ccccc1
InChIKey: YGMGFLWDXAOUOY-KKUQBAQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.57, ALogP 3.61, HBA 5, HBD 2, PSA 97.03, QED 0.38
Compound (SMILES): CC[C@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UOGXNGRTMXTGCK-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against influenza A neuraminidase using enzymatic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.36, ALogP -0.22, HBA 5, HBD 4, PSA 121.88, QED 0.52
Compound (SMILES): CC[C@@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UOGXNGRTMXTGCK-WUHRBBMRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against influenza A neuraminidase using enzymatic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.36, ALogP -0.22, HBA 5, HBD 4, PSA 121.88, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccc(F)cc2)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c(C(C)C)n1.[Li+].[Li+]
InChIKey: YQJRBQYWYLSNNH-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 495.49, ALogP 5.4, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](O)CC(=O)[O-])C21.[Na+]
InChIKey: LXZBFUBRYYVRQJ-TXRYZBEZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.56, ALogP 3.72, HBA 5, HBD 3, PSA 104.06, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1CN(C)C
InChIKey: RLXHAWJOGOMQQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 348.49, ALogP 4.68, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: IAFZOAWIDCAGPH-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.46, ALogP 4.84, HBA 4, HBD 3, PSA 107.72, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)nc(C2CC2)c(/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: UTKZJVQKHOLADW-KNUKQCDESA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 495.49, ALogP 5.82, HBA 4, HBD 3, PSA 107.72, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZHKMSRDIVOXQKP-YILJZHMHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1367.63
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)cc1
InChIKey: OTTYFHZXXDGHFW-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1395.64
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.343 nM (pChEMBL 9.460000038146973)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)nc(C(C)C)c(/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: PNOJIIDWCPAPIZ-KNUKQCDESA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.5, ALogP 6.06, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: UJANRKZKISPIBJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.72, ALogP 4.31, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1
InChIKey: YGMGFLWDXAOUOY-GSDHBNRESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.57, ALogP 3.61, HBA 5, HBD 2, PSA 97.03, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@H]1CO1
InChIKey: OHNZSROUOCNVBP-ZYSHUDEJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibition of Protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.44, ALogP 2, HBA 5, HBD 2, PSA 97.03, QED 0.63
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AQXRCJHSIHUQJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 348.88, ALogP 3.46, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)C(=O)O)cc1
InChIKey: LUMMWHAIZGSLEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for murine Wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1073.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)NC1CCCCC1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: TYJJYPAPTYMSSO-AXCZMTTCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1007.24
Compound (SMILES): CC[C@H](CC(=O)O)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KYFVIKVFRPMLPH-LSCVPOLPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against influenza A neuraminidase using enzymatic assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 314.34, ALogP -0.13, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: JQDSSLQOJGZRTP-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.46, ALogP 5.09, HBA 4, HBD 3, PSA 107.72, QED 0.32
Compound (SMILES): CC[C@@H](CC(=O)O)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KYFVIKVFRPMLPH-MEWQQHAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against influenza A neuraminidase using enzymatic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.34, ALogP -0.13, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: YUVOGSXBOWVPPN-ZEECNFPPSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 467.47, ALogP 4.85, HBA 5, HBD 3, PSA 116.95, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DYMDQHOPDGWGOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.38, ALogP 1.18, HBA 3, HBD 2, PSA 65.2, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XWUZHFGATNPWCQ-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1163.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UFWMHZOXFFGGOH-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1163.27
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: XZLXJYHIADSFPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.43, ALogP 0.95, HBA 5, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)nc(C2CC2)c(CCP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: DAMZRMMKAOEVHZ-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 497.5, ALogP 5.39, HBA 4, HBD 3, PSA 107.72, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: AOHDSQGONFMAPD-AXCZMTTCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 992.23, ALogP 5.73, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CN1CCCC1=O
InChIKey: WDEOZMSZMOXONR-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 550.66, ALogP 2.36, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: VYEPSVKLDDTBNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 314.43, ALogP 2.8, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: MGECMLBYGFBQOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 286.38, ALogP 2.17, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3[nH]cnc23)CC1
InChIKey: KJLIUORHDUVISB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 363.89, ALogP 3.04, HBA 4, HBD 3, PSA 87.04, QED 0.69
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c([N+](=O)[O-])c3[nH]cnc23)CC1
InChIKey: JDJATKZAHVBISW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.88, ALogP 3.37, HBA 5, HBD 2, PSA 104.16, QED 0.55
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3c2ncn3C)CC1
InChIKey: KZGICVGMPQLPLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 362.91, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): CCCC/C=C\CCCCCCC/C=C1\CC(CO)(COC(C)=O)OC1=O
InChIKey: ZGJXDNKCPLZTLH-KLLZRWHKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.53, ALogP 4.63, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): Cc1c(-c2ccccc2)nc(C(C)C)c(COP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: HGJBFCALPNDBIW-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 501.49, ALogP 5.52, HBA 5, HBD 3, PSA 116.95, QED 0.31
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: FQFRYXKQJULRIO-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.46, ALogP 5.22, HBA 5, HBD 3, PSA 116.95, QED 0.34
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CCCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: OJIKUNMKKKQJSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 300.41, ALogP 2.56, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)C1
InChIKey: LGHHCGQENBRXEW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.4, ALogP 2.67, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: DEDKOJUSSFIXGZ-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.43, ALogP 4.59, HBA 4, HBD 3, PSA 107.72, QED 0.36
Compound (SMILES): COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC.Cl
InChIKey: BIZKSGXADYRVJM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-JCURWCKSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)c([N+](=O)[O-])c3[nH]cnc23)CC1
InChIKey: UMAWCBMYNRCHPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.33, ALogP 3.48, HBA 5, HBD 2, PSA 104.16, QED 0.51
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)cc3[nH]cnc23)CC1
InChIKey: VGFOSPYYONGKOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 393.33, ALogP 3.57, HBA 3, HBD 2, PSA 61.02, QED 0.79
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: CMFBYJIEWMPQKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for murine Wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 440.42, ALogP -0.12, HBA 10, HBD 5, PSA 210.54, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KUGJWPLOGLBSEC-SKXFTCKDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(c1ccccc1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1
InChIKey: NHGJCQDJVVIEHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 636.83, ALogP 5.96, HBA 5, HBD 3, PSA 101.31, QED 0.15
Compound (SMILES): Fc1ccc(CC/N=C2\N=C(NCCc3ccc(F)cc3)c3cnccc32)cc1
InChIKey: KVDAVLKIDYQUEX-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 390.44, ALogP 3.94, HBA 3, HBD 1, PSA 49.64, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)OC(C)(C)C
InChIKey: CLNJJUQGIBHWCZ-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 582.7, ALogP 3.26, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N\Cc1ccc(C)cc1)N=C2NCc1ccc(C)cc1
InChIKey: LHOJPONVWDSHCT-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 4.76, HBA 3, HBD 2, PSA 65.85, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: LUAUEQZREWTXGJ-HJOGWXRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The effective concentration against Protease 3C
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 524.62, ALogP 2, HBA 6, HBD 4, PSA 156.69, QED 0.26
Compound (SMILES): CCCCCCCCCCCCC/C=C1\C(=O)OCC1(CO)COC(C)=O
InChIKey: PXWCKCIVAJYDRP-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.54, ALogP 4.71, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C(C)(C)C)ccc2=O)cc1
InChIKey: YTCPZBNWQWHVHW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.6, ALogP 3.49, HBA 8, HBD 1, PSA 116.59, QED 0.54
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSBBQLMGIDMSEJ-PSWJWLENSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSBBQLMGIDMSEJ-HVRNLMOBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): CCCCNC1CC(C)C(O)C(O)C1O
InChIKey: VEFFJLJNXUYJBT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C(C)(C)c2ccc(OCCN3CCOCC3)cc2)CCCC1
InChIKey: XGJBWTYWJMOKBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 758.01, ALogP 5.77, HBA 8, HBD 3, PSA 123.01, QED 0.14
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C(C)(C)c2ccc(OCc3cccnc3)cc2)CCCC1
InChIKey: VORGFXCNNGFWSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 735.97, ALogP 7.03, HBA 7, HBD 3, PSA 123.43, QED 0.1
Compound (SMILES): CC1CC2N=C(NCc3ccccc3)OC2C(O)C1O
InChIKey: SQYGXBVKOHRQNO-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 276.34, ALogP 0.66, HBA 5, HBD 3, PSA 74.08, QED 0.74
Compound (SMILES): C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: ZHSYVBJQABBSPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 293.41, ALogP 3.11, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: ZYWQIAFOHGCSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 1.78, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): C(#Cc1c[nH]cn1)CN1CCC(Cc2ccccc2)CC1
InChIKey: NXDUFXMPCHMPCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.39, ALogP 2.72, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(C)(=O)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XSVMSRFRFMDPSQ-MVMSJIHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 960.16, ALogP 3.58, HBA 9, HBD 9, PSA 282.06, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: BQFWUVDRXODPBL-CJPBSESTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 880.1, ALogP 4.35, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: RQYDXORXRSMDHI-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.49, ALogP 5.07, HBA 4, HBD 3, PSA 107.72, QED 0.35
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: DIPBPGRFGZKMEF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for the antagonistic activity against NK1 receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.58, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: GBIFJVNCSQWCOB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.44, ALogP 1.82, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): Cc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZCVAGMXVUHPK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.44, ALogP 3.41, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KUGJWPLOGLBSEC-CLLHQPRTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: FNYQDTGFSCTEML-LSOHEVAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 695.93, ALogP 3.71, HBA 8, HBD 5, PSA 174.37, QED 0.14
Compound (SMILES): CCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C(C)(C)C
InChIKey: ICTQRPRKGRPVHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.8, ALogP 5.25, HBA 5, HBD 3, PSA 101.31, QED 0.26
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
InChIKey: CDTQEMUZKZHHAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.69, ALogP 3.69, HBA 5, HBD 3, PSA 101.31, QED 0.43
Compound (SMILES): Cc1ccc(CC/N=C2\N=C(NCCc3ccc(C)cc3)c3cc(Cl)c(Cl)cc32)cc1
InChIKey: IKTHKTPNPVWAMS-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 450.41, ALogP 6.19, HBA 2, HBD 1, PSA 36.75, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O
InChIKey: CANHUQMSCFNKBO-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.54, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): COc1cccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)c1
InChIKey: KAZPUVKCBZSLAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 2494 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.01, ALogP 5.01, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: JIBPEZNZJOOEKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 4531 nM (pChEMBL 5.340000152587891)
Descriptors: MW 565.11, ALogP 6.35, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CC2COC(C)(C)OC2)C(C)(C)c2ccccc2)CCCC1
InChIKey: WPGHMMPZJWGJEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 712.97, ALogP 7.47, HBA 6, HBD 2, PSA 99.54, QED 0.17