lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UZDYVPXQTKXZGD-PKNMDTBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane
Measurement: Ki = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 767.89, ALogP -2.26, HBA 10, HBD 10, PSA 307.03, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for agonist activity against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1CCCN(c2cccc(C(F)(F)F)c2)N1
InChIKey: ZUCIJDSKGOXRHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 244.22, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): N#Cc1cccc(N2CCCC(=O)N2)c1
InChIKey: XABGTPBKETUCIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 201.23, ALogP 1.19, HBA 3, HBD 1, PSA 56.13, QED 0.74
Compound (SMILES): O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: SMVMNUMZZOVMDR-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.35, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): Cn1cncc1CN[C@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: BJWQPVDYERJHJK-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)N(Cc2ccccc2)Cc2cncs2)CC1)C(=O)O
InChIKey: SFSVYOSUWJRGTM-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 578.76, ALogP 5.06, HBA 6, HBD 2, PSA 102.84, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)CN(Cc2ccccc2)Cc2cncs2)CC1)C(=O)O
InChIKey: CEKADIOTDWYKGE-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.79, ALogP 4.46, HBA 7, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): O=C(NO)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: LGQWBSDMPXGZDB-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.36, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCCO)c1
InChIKey: CTVCWMDGTLMFFO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.41, ALogP 3.65, HBA 7, HBD 1, PSA 74.97, QED 0.56
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1Cl
InChIKey: JPIQVDXSQFDGEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.29, ALogP 2.7, HBA 6, HBD 2, PSA 102.96, QED 0.38
Compound (SMILES): CCc1cccc(N2CCCC(=O)N2)c1
InChIKey: LILKSUQBZQVUOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 204.27, ALogP 1.88, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1CCCN(c2ccccc2Cl)N1
InChIKey: USBDJQWXUWOUBR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 210.66, ALogP 1.97, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC(=O)c1cccc(N2CCCC(=O)N2)c1
InChIKey: RRTISUONZKPDAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 218.26, ALogP 1.52, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: VFLOMQQDKBQIOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 274.36, ALogP 2.52, HBA 3, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: NOWBVVFEIZJKLJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.26, ALogP 5.53, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C)n32)c1OC
InChIKey: CFFRHGGTSWYEOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 382.85, ALogP 4.91, HBA 6, HBD 1, PSA 60.68, QED 0.54
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n3cncc23)c(C)c1
InChIKey: AKQBMOPZVFVZQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.38, ALogP 4.55, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Brc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: FCKKUEPMSPRIAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 277.17, ALogP 3.31, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)[nH]c2n(CCC)c1=O
InChIKey: SZJKQJGKAMVBNH-CSKARUKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) expressed in mouse NIH-3T3 cells cells transfected with human H-Ras assessed as decrease in farnesylation of H-Ras after 24 hrs by chemoluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): COc1ccccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIKey: LWIKTGSKAFPMNH-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QKMLZRRUSQKQLB-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 525.87, ALogP 5.05, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): O=C1C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: RXBBADNPSHEPGM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.43, ALogP 3.11, HBA 7, HBD 0, PSA 99.21, QED 0.42
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ZLLDSRTXPHYVLX-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 476.48, ALogP -0.34, HBA 11, HBD 6, PSA 236.4, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: AQJSRAHLXWDLEG-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 338.41, ALogP 2.88, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of GGTase1 isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl PPi to H-Ras-CVLL
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: RIHSPMCETPPJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 234.3, ALogP 1.21, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C#N)c2C1
InChIKey: LDGNEHVXBOCTNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 256.39, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: LJJAIBPYVXEBMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIKey: VWFCHDSQECPREK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: MRC-5 Human Lung Fibroblasts Assay: Subconfluent human lung fibroblast cells (MRC-5, American Type Culture Collection, Rockville, Md.) in 24-well plates were treated with drugs diluted in E-MEM (Gibco BRL, Grand Island, N.Y.) supplemented with 2% fetal bovine serum and antibiotics. After 5 days of incubation at 37° C., the cell monolayer was visually inspected under magnification and the concentration of drug which caused a 50% reduction in cell number was estimated.
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 279.19, ALogP -1.66, HBA 7, HBD 4, PSA 147.9, QED 0.45
Compound (SMILES): O=C(CBr)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: HDUSMYFDADSZOJ-FWJDJVLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta2 opioid receptor using [3H]DSLET as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 640.58, ALogP 5.43, HBA 6, HBD 3, PSA 86.96, QED 0.25
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)C[C@@H]2O
InChIKey: JKXQVOVVTTUXHT-QLQJRFMMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c(-c5ncccn5)c5n(c34)CCCC5)CC2)cc1
InChIKey: XIKLXZWNLSQCAS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.57, ALogP 3.59, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)no1
InChIKey: TVIMLLXCVONVMK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.56, ALogP 3.49, HBA 8, HBD 0, PSA 76.11, QED 0.47
Compound (SMILES): COC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: OKYABJMUNNWPDJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.53, ALogP 2.92, HBA 7, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4ccccc4)c3oc2c1
InChIKey: NZPPCFULNIIZIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2
InChIKey: KFQUMKPKLQOAFG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.43, ALogP 2.58, HBA 6, HBD 1, PSA 100.67, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using DHFR as primary target
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 573.57, ALogP 1.29, HBA 11, HBD 7, PSA 248.43, QED 0.12
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: QXAWSSWYWHHUAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 6236 nM (pChEMBL 5.210000038146973)
Descriptors: MW 495.71, ALogP 5.68, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)sc1C
InChIKey: QRCGJSMPOQYGMN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 472.66, ALogP 4.87, HBA 7, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC
InChIKey: DQBOLYOAFHZWDL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 590.68, ALogP 4.36, HBA 8, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)O)c2C1
InChIKey: ZMAPYOVSTJPKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 275.39, ALogP 3.36, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]- serotonin as radioligand
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CN(C)CCc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: IQIJKZDKEPJSMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]- serotonin as radioligand
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.36, ALogP 2.61, HBA 3, HBD 0, PSA 17.4, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YEHNDLQWKSUNTD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.58, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): Nc1ccc(C23CC(C2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIKey: QQMGXUVJMQNZGE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of estrogen production in hamster ovarian tissue
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.39, ALogP 2.62, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): N[C@H](CCS)CCC(=O)O
InChIKey: DFPUJJXWKDCNBL-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4N=C=S)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JCQWJWBJYMMVMR-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta2 opioid receptor using [3H]DSLET as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OXVIDGHUFWUYCY-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta2 opioid receptor using [3H]DSLET as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIKey: XZWUGUNDLSTXRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.32, ALogP 3.36, HBA 7, HBD 0, PSA 100.4, QED 0.41
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIKey: IXFSUXSYTBBDKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.32, ALogP 3.36, HBA 7, HBD 0, PSA 100.4, QED 0.41
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: GLJNRKBGFWYYIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.19, ALogP 4.11, HBA 6, HBD 0, PSA 91.17, QED 0.37
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AASZEODWFQQIRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.55, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFYZESCOUUACOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): NC(CS)CC1CCCC(C(=O)O)C1
InChIKey: GDMKFHSYTVRKHD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 217.33, ALogP 1.52, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: WMWJWVVDNQAKMI-QINBWVTOSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-PHPBVZTRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from human adenosine A2A receptor expressed in HEK cells.
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O
InChIKey: BWHAIDUMUGNTQL-BZIRYSOJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.75, ALogP 3, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BLPNNGLJLMTUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 320.32, ALogP 2.92, HBA 4, HBD 1, PSA 32.57, QED 0.75
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-WELAQSEPSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: CNHFDLPFXKHRKU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.5, ALogP 3.86, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: NTZGJPKDNJJWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 363.46, ALogP 2.89, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3cc(OCCc4ccccc4)ccc3c(=O)c12
InChIKey: XWQAQZPXWUPDSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.46, ALogP 4.64, HBA 6, HBD 1, PSA 83.28, QED 0.43
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: NSRFCGVAMRWLHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.31, ALogP 2.73, HBA 6, HBD 2, PSA 94.28, QED 0.53
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: AJNVTICMXDXXMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.21, ALogP 3.79, HBA 5, HBD 1, PSA 74.05, QED 0.52
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: BUOKJEIZVUAMBO-RFFHHDCGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.85, ALogP 1.11, HBA 8, HBD 4, PSA 116.32, QED 0.59
Compound (SMILES): CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: HXAMYHYXTZMWQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 468.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: PRXCGBDDTBLDKY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 2.51, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1
InChIKey: PMFBLJXNSAHZSG-BMRADRMJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 4.41, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2oc3ccccc3c(=O)c12
InChIKey: MMWCQLVWZUWOGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(Cl)c([N+](=O)[O-])c2)c2oc3ccccc3c(=O)c12
InChIKey: CSJLEYAKANCSCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.74, ALogP 4, HBA 6, HBD 0, PSA 91.17, QED 0.4
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: TUAZOUBKPGXSGG-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 756.31, ALogP 5.78, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c(NCc2c[nH]cn2)cccc1-c1ccccc1)C(=O)O
InChIKey: UVIFZTCJDBHNKJ-FQEVSTJZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: GJBKHERUHLYHAT-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.42, ALogP 3.29, HBA 7, HBD 0, PSA 123.89, QED 0.25
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-JAZPPYFYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: DCFYVNHQUVKFKK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 248.37, ALogP 2.62, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3cccc(N)c3)c(=O)c2c1
InChIKey: YIALGSMGEHOYMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.34, ALogP 3.03, HBA 6, HBD 1, PSA 83.28, QED 0.57
Compound (SMILES): CN(C)CC(O)CO
InChIKey: QCMHUGYTOGXZIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 119.16, ALogP -1.1, HBA 3, HBD 2, PSA 43.7, QED 0.5
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: SXQXVKRTZHDMCP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.53, ALogP 3.39, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin reuptake sites in rat frontal cortex membranes by [3H]paroxetine displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: LQNDTMZXYCNVNE-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 4.75, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC(C)CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VKTKNQNJFOZBEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): NCCCON
InChIKey: VSZFWDPIWSPZON-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 90.13, ALogP -0.77, HBA 3, HBD 2, PSA 61.27, QED 0.35
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: FPCPEWCTMNCASH-XEMBYONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting method
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.76, ALogP -0.2, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): Nc1ccc(C23CC2C(=O)NC3=O)cc1
InChIKey: SGGCPUGLXWOPAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 202.21, ALogP 0.18, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: KGAGYAQFFVCWAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): O[C@@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: OEXICQMUXBUJAC-SANMLTNESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.56, ALogP 4.14, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc3ccccc3c(O)c12
InChIKey: IGRXSENERVFLIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]- serotonin as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): CCCC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: XFCZEEYKHOYYFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: ZPWRQSPJFYPJQB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 465.6, ALogP 4.36, HBA 6, HBD 0, PSA 54.26, QED 0.4
Compound (SMILES): COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1
InChIKey: RHAHEVBCZKRXLQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 416.53, ALogP 3.01, HBA 7, HBD 0, PSA 70.21, QED 0.64