lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)c(O)co1
InChIKey: IQXWFHDFTAZGNB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2CCCS(=O)(=O)C2)cc1
InChIKey: NNLGAPMXNMMOBH-QODXOHEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.81, ALogP 3.5, HBA 8, HBD 1, PSA 130.52, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: UGTWMVBFFBLRCK-CNTBMXMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.75, ALogP 3.68, HBA 8, HBD 1, PSA 114.84, QED 0.37
Compound (SMILES): CN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: AMKPFPPQUCQCPY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.93, ALogP 2.98, HBA 7, HBD 1, PSA 80.4, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: SKDDXYKWEBLIJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.49, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: MEBCFEIGHZQMAB-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.58, ALogP 5.06, HBA 5, HBD 2, PSA 111.1, QED 0.16
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1CC1CCCCC1
InChIKey: OIUYMVCQGRWPBK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.5, ALogP 3.54, HBA 5, HBD 2, PSA 111.1, QED 0.35
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CCC(O)C[C@H](O)CC(=O)[O-])[C@]21C.[Na+]
InChIKey: ZGONMOXBDXIKRV-RQHPNVNJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.56, ALogP 2.83, HBA 6, HBD 4, PSA 124.29, QED 0.39
Compound (SMILES): CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: GAICYMPBDZVZOU-MLWJCNIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.61, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.38
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCCCc1ccccc1
InChIKey: QNBPTJBTPTYDEV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.5, ALogP 4.34, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): Cn1c(-c2cccc(S(=O)(=O)NCCCCC(C(=O)N[C@H](C=O)CC(=O)O)c3ccccc3)c2)noc1=O
InChIKey: OIHKIMZFXOWDMN-ZQRQZVKFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 544.59, ALogP 1.43, HBA 9, HBD 3, PSA 177.67, QED 0.2
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nsc(O)n2)c1)c1ccccc1
InChIKey: NREMGSBJJHGTQY-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.63, ALogP 2.3, HBA 9, HBD 4, PSA 175.65, QED 0.17
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1
InChIKey: QZFONVRQQBEVLB-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.56, ALogP 1.26, HBA 8, HBD 4, PSA 184.1, QED 0.18
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: HFOVGZDAQJHROY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.47, ALogP 3.92, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: VPBBPFTYHJKHRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 394.52, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.56
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: SKSYONCOYHIRFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 382.51, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O
InChIKey: YPDKOVKBNBYIOS-BWOMAWGNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Reversible inhibitory activity against Protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 672.7, ALogP -1.26, HBA 11, HBD 6, PSA 260.57, QED 0.1
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: BDJUMIOYTRBNMQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.48, ALogP 4.63, HBA 6, HBD 1, PSA 60.68, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CJICLHCYDIQXQD-AEKROEBDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1253.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AVUWROMNAKGUPJ-ABXBZLCRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1185.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: KOHKSMHBADZVOX-AIZWDXKSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1227.45
Compound (SMILES): CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: OCZUIBLVBBAVEJ-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.5, ALogP 4.4, HBA 5, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: GGWIMKUMRZRPQK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.57, ALogP 4.78, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: QSPQXZXFFGUMGF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 512.65, ALogP 3.99, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12
InChIKey: MHHFPYRBROXXLV-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.5, ALogP 3.78, HBA 6, HBD 1, PSA 100.1, QED 0.25
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1CCc1ccccc1
InChIKey: IDUZQBZJDWMNDN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 408.45, ALogP 2.51, HBA 6, HBD 1, PSA 100.1, QED 0.33
Compound (SMILES): CN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: UIICLAHLPZXQHB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.96, ALogP 2.98, HBA 7, HBD 1, PSA 80.4, QED 0.6
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CN1CCc2ccccc2C1
InChIKey: NXJJOULXVRVNNK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.52, ALogP 2.25, HBA 7, HBD 1, PSA 80.4, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: RMJMASZPTKMXOJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.51, ALogP 2.32, HBA 7, HBD 1, PSA 80.4, QED 0.64
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccncc1
InChIKey: WPFBOZUZDUILJL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.49, ALogP 2.26, HBA 7, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]c(O)nc2n1
InChIKey: VPMJBCMAJPZWIC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 257.25, ALogP 1.22, HBA 6, HBD 3, PSA 109.94, QED 0.65
Compound (SMILES): Cn1c2c(ccc1=O)C(NCCc1ccccc1)CCC2
InChIKey: UUEOIKHPDJSEIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 1, PSA 34.03, QED 0.94
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCc1ccccc1
InChIKey: NBNMFOQXXPMLCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3, HBA 3, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Cn1c2c(ccc1=O)C(NCc1ccccc1)CCC2
InChIKey: VTISZZAZQLFVBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.55, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1cccc2ccccc12
InChIKey: GUIFHQSZBXGPLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.44, ALogP 3.04, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc3ccccc13)C2
InChIKey: BALDIYHNZLXZIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.41, ALogP 3.01, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: FQYOBMLLQLAQCQ-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.49, ALogP 4.68, HBA 5, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CN1CCc3ccccc31)C2
InChIKey: QRPGXVPQNGORLI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.39, ALogP 1.81, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): COc1cc(OC)c(N2CCN(CCC3CCN(CC4COc5ccccc5O4)CC3)C2=O)c(OC)c1
InChIKey: PBLAPYRVHBZQPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.62, ALogP 3.9, HBA 7, HBD 0, PSA 72.94, QED 0.51
Compound (SMILES): CCCCCc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn12
InChIKey: INLXSRAYHBRJDD-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.41, ALogP 2.37, HBA 5, HBD 2, PSA 111.1, QED 0.38
Compound (SMILES): C/C=C/c1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-AATRIKPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 92300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 208.26, ALogP 2.75, HBA 3, HBD 0, PSA 27.69, QED 0.76
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCn3ncnn3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: KMFNFWMXMRMZCO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory Phospholipase A2 (s-PLA2)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.53, ALogP 3.45, HBA 8, HBD 1, PSA 117.4, QED 0.26
Compound (SMILES): COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)(C)C)c(C(=O)C(N)=O)c12
InChIKey: YIRBHHPJHCWZLX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.58, ALogP 4.71, HBA 6, HBD 1, PSA 100.1, QED 0.22
Compound (SMILES): COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12
InChIKey: BLKZRCSKXHYACS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.55, ALogP 4.54, HBA 6, HBD 1, PSA 100.1, QED 0.21
Compound (SMILES): COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12
InChIKey: BZNPZMUHHGAJBJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.49, ALogP 3.16, HBA 6, HBD 1, PSA 100.1, QED 0.41
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCC1
InChIKey: PYXYMPSJOTXCCY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.39, ALogP 2.11, HBA 5, HBD 2, PSA 111.1, QED 0.58
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1C
InChIKey: FRPRNNRJTCONEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-QIJUGHKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)N[C@H](C)CO
InChIKey: VFDSCNHSAXUNJQ-FAAOLHSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: LJSUJSMDBKUUDU-SELKBFNUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.53, ALogP 4.63, HBA 6, HBD 2, PSA 84.58, QED 0.46
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.[Na+]
InChIKey: UBUCHBDVDKYTED-VBQXHBBFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.4, ALogP 4.57, HBA 5, HBD 3, PSA 95.58, QED 0.41
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccnc1.[Na+]
InChIKey: ZIUIPBQUKMSOTH-GBNZRNLASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.42, ALogP 3.75, HBA 6, HBD 3, PSA 108.47, QED 0.41
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCCC1
InChIKey: XSEWJIKTVQTJFC-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 2, PSA 111.1, QED 0.4
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-BZSDZJHCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition was measured against Human Thrombin.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccc(F)c1
InChIKey: BOXKMSQKJLBTRA-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.52, ALogP 1.62, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIKey: ZQGMLVQZBIKKMP-NNWCWBAJSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 2.46, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: QWKCNFCCXZHLNS-GMIRWQTLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1213.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RYRPFOQQASMHEX-MFFBADCGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 1258.47
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)Cc1ccccc1
InChIKey: LMMSGNBTRYCUQK-ZVAWYAOSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.56, ALogP 1.56, HBA 7, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): CC(C)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: OUPLZEATDHGVRD-CFMCSPIPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.52, ALogP 0.97, HBA 7, HBD 5, PSA 187.17, QED 0.19
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]3C[C@@H](O)CC(=O)O3)[C@]21C
InChIKey: XVJCULXGMUEAHM-NBRVLZGDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(Br)c1C(C)C
InChIKey: MUTCAPXLKRYEPR-ITWZMISCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 548.42, ALogP 6.13, HBA 5, HBD 2, PSA 71.69, QED 0.32
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1cccc(Cl)c1
InChIKey: RLGRHOYDEKEIMU-IJIRNXSHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 485.98, ALogP 5.88, HBA 5, HBD 2, PSA 71.69, QED 0.37
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccs1.[Na+]
InChIKey: YJAQBCRYWJFIRO-CTHHTMFSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.46, ALogP 4.41, HBA 6, HBD 3, PSA 95.58, QED 0.4
Compound (SMILES): Cl.NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: XRCVODXFYLKFSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 304.35, ALogP 2.56, HBA 4, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): COc1ccccc1CC(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
InChIKey: BJZNBVQDZCYPGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.54, ALogP 3.3, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): c1ccc2c(c1)OCC(CN1CCC(CNc3nc4ccccc4s3)CC1)O2
InChIKey: WKDICWUJRAUKFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.53, ALogP 4.26, HBA 6, HBD 1, PSA 46.62, QED 0.7
Compound (SMILES): CC(C)c1c(Cl)c(Cl)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: SOWQURNDNUWYOW-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.3, ALogP 5.18, HBA 4, HBD 1, PSA 51.46, QED 0.69
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: AKFWXFDMKRSYRD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 398.51, ALogP 3.89, HBA 7, HBD 0, PSA 61.12, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)cc1)C2
InChIKey: MCNPVOLBYMVRLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cc(Cl)ccc1Cl)C2
InChIKey: GVCZCLCMHNPXEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: HGKWDWXLYOQMCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.46, ALogP 2.66, HBA 7, HBD 3, PSA 108.31, QED 0.7
Compound (SMILES): COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIKey: WCGVTMHGMJNURR-GOHHFNLLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.53, ALogP 5.37, HBA 5, HBD 2, PSA 71.69, QED 0.41
Compound (SMILES): O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccncc1
InChIKey: FMFOZEFYIOCIHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.53, ALogP 3.27, HBA 5, HBD 0, PSA 58.14, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1Cc1ccccc1
InChIKey: LNIJDTKDAASOIT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.53, ALogP 3.81, HBA 5, HBD 2, PSA 111.1, QED 0.27
Compound (SMILES): O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1
InChIKey: CUKKDSZGDDPEQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 439.53, ALogP 4.01, HBA 4, HBD 0, PSA 45.25, QED 0.68
Compound (SMILES): CCCN(CCO)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: GWCPFWPGFARHIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.48, ALogP 3.24, HBA 7, HBD 1, PSA 72.12, QED 0.64
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: JXUSOMTWCZWOBP-WKHAJUNXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 544.65, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: UWVIHPJPBZJMLR-QRIJJCFISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCOc1cccc(OCC)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O
InChIKey: HEDSIQXYSQYELN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 509.65, ALogP 4.67, HBA 6, HBD 0, PSA 63.71, QED 0.46
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn12
InChIKey: PSZAYCHZZLVXSX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.51, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(OC)cc3)c(C)nn12
InChIKey: WMMCIPACDGGJDL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.49, ALogP 4.65, HBA 5, HBD 0, PSA 42.66, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1c(Cl)cccc1Cl)C2
InChIKey: YATOXASERWLJFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
InChIKey: ZWFOVLJNNFKCBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 409.53, ALogP 3.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc1.[Na+]
InChIKey: AWWDBLHBIHSUEL-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 496.46, ALogP 4.36, HBA 6, HBD 3, PSA 104.81, QED 0.36
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CCc1ccccc1
InChIKey: GQHQYVUTXFSFSF-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.43, ALogP 2.42, HBA 5, HBD 2, PSA 111.1, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: CBHPHLVNURRFNX-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 492.62, ALogP 4.82, HBA 5, HBD 2, PSA 111.1, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: LEWMAZXEBPMBSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)C(C)(C)C)C2)cc(OC)c1OC
InChIKey: VYEAAAIUPVSYGH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced rabbit platelet aggregation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 631.72, ALogP 3.87, HBA 10, HBD 1, PSA 134.33, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: ROMGJVVZNVJOPW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NO
InChIKey: USQRZPGPLTUIHD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 217.2, ALogP 0.05, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=S(=O)(NO)c1cccc(C(F)(F)F)c1
InChIKey: ZQFMPAUDTOJXIB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.19, ALogP 1.37, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: BQIKJIDBSQMONA-JWXSOKOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 530.62, ALogP 4.78, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O
InChIKey: DVWWOBHXSGWTOW-LBPAWUGGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ex vivo inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.48, ALogP 4.23, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1cccc(OC)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O
InChIKey: GDFJXSNFSJUFOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.59, ALogP 3.89, HBA 6, HBD 0, PSA 63.71, QED 0.57
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: ZMNHMLQLQBCOAW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.4, ALogP 2.22, HBA 5, HBD 2, PSA 111.1, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)N[C@@H](C)CO
InChIKey: VFDSCNHSAXUNJQ-VQSMPHGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3)c(C)nn12
InChIKey: OCLJZDRFIGBTOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 352.48, ALogP 4.65, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CC(C)c1cc(C(=O)C(F)(F)F)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: RKUYYDQPUDHAJE-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.42, ALogP 4.62, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: SEESZUWDWXYFGB-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.21, ALogP 5.4, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): NNC(=O)[C@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: SVNSNKFQLBXSEH-ISSPZXTRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 781.92, ALogP 0.17, HBA 8, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UTARRQKZBUCQBR-ISPDCEQMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 861.96, ALogP -0.85, HBA 9, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-LDVAZLSXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1cc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])cc(C)c1F.[Na+]
InChIKey: GOAVDRJPQLVLNL-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.48, ALogP 5.11, HBA 5, HBD 3, PSA 95.58, QED 0.35
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)cc1
InChIKey: WNAGMBIEXCPQDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.82, ALogP 2.54, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(F)(F)F)n2CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1.[Na+]
InChIKey: KYDXCMFBUVGHPH-GZJHNZOKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.49, ALogP 4.97, HBA 5, HBD 3, PSA 95.58, QED 0.37
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: ZIHRLJQRAJTNHE-JAXOOIEVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.43, ALogP 5.37, HBA 5, HBD 3, PSA 95.58, QED 0.32
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cccc(OC)c3)c(C)nn12
InChIKey: SWXAFTOZXIXHOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.48, ALogP 4.65, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc2ccccc2c1
InChIKey: LJMISVQBZNJJDW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.46, ALogP 3.38, HBA 5, HBD 2, PSA 111.1, QED 0.33
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccccc3OC)c(C)nn12
InChIKey: XPNTXELFGKOQDL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the cloned human corticotropin releasing factor receptor 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.48, ALogP 4.65, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Initial binding affinity against PPAR-gamma receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Initial binding affinity against PPAR-gamma receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCCCCCCc1nsnc1C1=CCCN(C)C1
InChIKey: KFMGSFKZOWXTCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 279.45, ALogP 3.77, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NO)cc1
InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 187.22, ALogP 0.66, HBA 3, HBD 2, PSA 66.4, QED 0.67