lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: DTJWIEKTPQWGEO-ABSVNVRCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1340.98
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: RCTYBBXOYIZUBA-CHLSQPIKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1326.95
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: YDKSGNYYUHGUMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.5, ALogP 2.66, HBA 7, HBD 2, PSA 148.85, QED 0.22
Compound (SMILES): COc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FICHPMBMLYANBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.95, ALogP 3.1, HBA 6, HBD 2, PSA 114.94, QED 0.38
Compound (SMILES): COC(=O)c1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PZXSVDFPWXFWAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.96, ALogP 2.88, HBA 7, HBD 2, PSA 132.01, QED 0.27
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VOCVGPVNQLFNDS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 364.81, ALogP 3.06, HBA 5, HBD 0, PSA 80.48, QED 0.71
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1Br
InChIKey: WXCJIBDOEGNYBN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.23, ALogP 2.78, HBA 5, HBD 0, PSA 80.48, QED 0.68
Compound (SMILES): COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: RHPCNWBBSVNQEY-OFVILXPXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): CN1CC=C(/C=C/c2cccc3ccccc23)CC1.Cl
InChIKey: BAFXKXJMUGMXJC-RRABGKBLSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 249.36, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: WGCNZGGRBVHIMY-ZKZAAWJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 648.69, ALogP 0.34, HBA 9, HBD 6, PSA 234.37, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: HUNACPXBSXDLFV-LOCDNFQHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 719.77, ALogP -1.02, HBA 10, HBD 8, PSA 274.47, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SONUWJTZAPUENI-BGZCAATLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 2539.13
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc(C(F)(F)F)c2[N+](=O)[O-])cc1
InChIKey: RNWQBJQWEXKUIX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.15, ALogP 3.18, HBA 6, HBD 0, PSA 112.31, QED 0.64
Compound (SMILES): O=[N+]([O-])c1c(C(F)(F)F)n[nH]c1-c1ccc(F)cc1F
InChIKey: MWWONINORNOFIX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 293.15, ALogP 3.28, HBA 3, HBD 1, PSA 71.82, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2[nH]nc(C(F)(F)F)c2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: WISDLFWEHQAWPP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.17, ALogP 2.82, HBA 7, HBD 1, PSA 158.1, QED 0.66
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(Cl)c(Cl)c2)cc1.[Cl-]
InChIKey: WDDNYUYBKXOBBX-SQQVDAMQSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.16, ALogP 3.99, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: UJTNMWUEDIEUDR-FNYWTNTJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1348.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
InChIKey: FXUISTFGWWDLAJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.36, ALogP 2.02, HBA 6, HBD 0, PSA 89.71, QED 0.72
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RVBJLIXVRSKZML-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 361.33, ALogP 1.92, HBA 7, HBD 0, PSA 123.62, QED 0.51
Compound (SMILES): O=C(O)/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: CDSKYCWTQPDDMJ-ODLFYWEKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.73, ALogP 5.48, HBA 4, HBD 2, PSA 88.52, QED 0.35
Compound (SMILES): O=[N+]([O-])c1c(C(F)(F)F)n[nH]c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: ARFDJSCHMDHMGC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.16, ALogP 5.04, HBA 3, HBD 1, PSA 71.82, QED 0.44
Compound (SMILES): Oc1nc2cc(F)ccc2n1C1CCN(CC2COc3cc(F)ccc3O2)CC1
InChIKey: VLLMAVQDRDTNLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.41, ALogP 3.5, HBA 6, HBD 1, PSA 59.75, QED 0.73
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIKey: WOXCFLKCDOVNFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.53, ALogP 3.06, HBA 5, HBD 2, PSA 105.71, QED 0.43
Compound (SMILES): Oc1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: RWLYIYZYVWCDJW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)O2
InChIKey: YHJZXQCAWNKDMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for its muscarinic m1 receptor agonist potency in the ileum model as a functional measure of peripheral muscarinic m1 receptor activity
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.31, ALogP 2.2, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): C#CC1OCC2(CCN(C)CC2)O1
InChIKey: PUYVHMHNZOCCFN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 181.24, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-AFPNSQJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): CCN(CC)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2Br)n1
InChIKey: OHYRDVPCHIARTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.36, ALogP 4.01, HBA 6, HBD 0, PSA 48.39, QED 0.69
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: VFUNSXKJIWHFNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.21, ALogP 4.38, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: LTPWKMKZBSODOB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.5, ALogP 3.77, HBA 5, HBD 2, PSA 105.71, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: SINVKJYCIHJXPC-NSXPJKJYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1375
Compound (SMILES): CCCCCCOc1cscc1C1=CCCN(C)C1
InChIKey: AXLJCZLRIDNKGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat hippocampus
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 279.45, ALogP 4.43, HBA 3, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: XWYPVGOTVVCWHC-QCSQJDNUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1378.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC1=O
InChIKey: PHHOCAQRFAGLKB-SDHXZMJLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1375.98
Compound (SMILES): S/C(Cc1ccccc1)=N\N=C\c1ccccn1
InChIKey: KKBRICYCNKVOBG-LFIBNONCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 255.35, ALogP 2.99, HBA 3, HBD 1, PSA 37.61, QED 0.39
Compound (SMILES): N=C(N)N1CCC(COc2cccc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIKey: OSOJWYMDYWNKNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.92, ALogP 3.09, HBA 5, HBD 2, PSA 105.71, QED 0.42
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: MUYFPXLYOXOTJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.56, ALogP 3.9, HBA 5, HBD 2, PSA 105.71, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: XWYPVGOTVVCWHC-YUNRZXKTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1378.05
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: ITNJKHBFVMXEJZ-UTJXNQLRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1337
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: XPTQCJFKTRWHNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC2CCN(C(=N)N)CC2)c1
InChIKey: BQNGEKYQVAXLIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.54, ALogP 2.53, HBA 7, HBD 2, PSA 132.01, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: SINVKJYCIHJXPC-WECHBYPSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1375
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: XMDIXIDDBQCJGW-JJTLYOGXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1383.06
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1
InChIKey: MEFQGRNJRJHFMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.4, ALogP 3.96, HBA 6, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(SC)cc2Br)n1
InChIKey: KPCMAPPMZAAWSE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.4, ALogP 5.27, HBA 5, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(Br)c3)n2)c1
InChIKey: AMTQODPEYYUGIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.21, ALogP 3.83, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cccc(-c2n[nH]c(CCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: XWWBFQPWVXANHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.23, ALogP 4.57, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccc(N)cc2)c1
InChIKey: DYNANONEZFDOMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.52, ALogP 2.33, HBA 6, HBD 3, PSA 131.73, QED 0.28
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: RRIQHRKOTOIUQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.5, ALogP 2.66, HBA 7, HBD 2, PSA 148.85, QED 0.22
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: FQFGKIHUBHUTIU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.35, ALogP 1.88, HBA 6, HBD 0, PSA 104.27, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)s2)cc1
InChIKey: ORHJMGZVOKXUHH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 362.43, ALogP 2.49, HBA 6, HBD 0, PSA 76.57, QED 0.71
Compound (SMILES): CCN(CC)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: PENCSZGSOKLHBQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.46, ALogP 4.27, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: UAEQKGDWPXICQD-XFPNJZMJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1369.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC(=O)NCCCC[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC1=O
InChIKey: PJIXYKAUWMENNT-JEAYNIINSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1410.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@@H](Cc2cccnc2)NC1=O
InChIKey: LWEIUZZPTVICKZ-LGWWYJPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1390.61
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3cccnc3)NC2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: NINHJEYHYZIMMD-FKPPXTRFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1340.9
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: KATQAPOSQFYHIB-PPIOQALPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1439.04
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: ZFDZWBKSGKRAMB-HVWMPPICSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1389.97
Compound (SMILES): CC1OC[C@@]2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-AMDVSUOASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nc(O)n2C1CCN(CC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QQFDKODFBMDMPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards dopamine receptor D2 was determined by displacement of [3H]spiroperidol from bovine nucleus caudate membranes.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.91, ALogP 4.18, HBA 6, HBD 1, PSA 59.75, QED 0.7
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC(=O)NC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: KPGHNCJBFLSFKR-HZHMLCAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1428.02
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: STUAICLLRPVCSD-YBQPYACOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1413.99
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: IBUIGAOZEYCWCZ-UGKGYDQZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 614.36, ALogP 4.43, HBA 5, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ILRYTHRHHMWEFM-FJZBCQJGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.49, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): CCCCN(CC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: GNLYUAPTRMEBTG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.5, ALogP 4.55, HBA 7, HBD 0, PSA 72.18, QED 0.54
Compound (SMILES): CCCN(CCC)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: QADWFPRBMZALOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.52, ALogP 5.05, HBA 6, HBD 0, PSA 48.39, QED 0.56
Compound (SMILES): CCCN(CCC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: YXJBOSZGOIQSSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.5, ALogP 4.55, HBA 7, HBD 0, PSA 72.18, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1I
InChIKey: NLRKTMGABGPTKE-BQYQJAHWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.18, ALogP 3.28, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: RPCGSAPVAMSVHC-OZRMHURWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1399.02
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: AQIOLPLIJXHBFA-WCKUWSGESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1384.99
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: ZKWABWXOAHZYLF-FRPGSQNFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1333.99
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCn1ccnc1
InChIKey: FJCSASYXAUMHJA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 1.57, HBA 4, HBD 0, PSA 55.2, QED 0.78
Compound (SMILES): CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccccc2)C1
InChIKey: LQQOFRLZJKZLCO-CCEZHUSRSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.54, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
InChIKey: ZIKXKQMAXTVOAG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was evaluated
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.51, ALogP 1.39, HBA 7, HBD 3, PSA 136.18, QED 0.48
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: CQRFGTHKBZTUNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was evaluated
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 469.57, ALogP 2.01, HBA 7, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BFBAZLKDQFUBRH-HZHMLCAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1428.02
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: ZMYOHKLHEHZYEO-CMDGGOBGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.32, ALogP 2.88, HBA 3, HBD 3, PSA 99.26, QED 0.58
Compound (SMILES): CC1SCC2(CCN(C)CC2)S1
InChIKey: CFUCSCVDSHTGGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 203.38, ALogP 2.28, HBA 3, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc([N+](=O)[O-])c3)n2)c1
InChIKey: OKPVJHDDXKSXNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 1, PSA 93.94, QED 0.58
Compound (SMILES): Oc1ccccc1-c1n[nH]c(-c2ccccc2)n1
InChIKey: YTGNKUSFDPGOIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.26, ALogP 2.84, HBA 3, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1c2ccccc2COc2ccc(Br)cc21
InChIKey: PZTREDYFJYGREL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 430.25, ALogP 5.39, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCCC(O)/C=C/C2CCCC(O)(CC(=O)O)C2)cc1I
InChIKey: MQEYNODERAXEDU-VQHVLOKHSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.38, ALogP 5.26, HBA 4, HBD 3, PSA 126.52, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: VVWUAWBEMPHRNO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1637 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.52, ALogP 4.8, HBA 5, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(OC)cc1Br
InChIKey: OAKOEWAXBVBQNA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 336.23, ALogP 4.02, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): CCCCc1ccc(N(CC)c2nc(C)cc(C)n2)c(Br)c1
InChIKey: RNYRYIVVVBXSRR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 362.32, ALogP 5.36, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1I
InChIKey: XQPGFRBWNCMCSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.29, ALogP 4.98, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: IGLYUZCYFMFTLJ-JIARHERNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.38, ALogP 3.71, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): Oc1nc2cc(Br)ccc2n1C1CCN(CC2COc3ccccc3O2)CC1
InChIKey: NSVUKCQKNMMDMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 444.33, ALogP 3.98, HBA 6, HBD 1, PSA 59.75, QED 0.66
Compound (SMILES): CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1
InChIKey: QNLIUVLFRVYNCV-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.69, ALogP 4.99, HBA 4, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): Cc1ccc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: SFAAKBBANQLWSZ-MXVIHJGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.54, ALogP 2.45, HBA 5, HBD 3, PSA 89.15, QED 0.64
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(C(C)=O)cc1SC
InChIKey: JQFDDHMCJFUXTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.44, ALogP 4.18, HBA 5, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(OC)cc1SC
InChIKey: RLJLNYOWGVLUFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.43, ALogP 3.98, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(N(C)C)cc1SC
InChIKey: YGJOIWOQULEABB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.47, ALogP 4.04, HBA 5, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): CN1CCC2(CC1)COCO2
InChIKey: NHXXSQMEPHWWOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 157.21, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): Oc1ccc(OC(F)(F)F)cc1/C=N/N=C(\S)Cc1ccccc1
InChIKey: MJSFIBFJJGAFGE-KEBDBYFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.35, ALogP 4.2, HBA 4, HBD 2, PSA 54.18, QED 0.37
Compound (SMILES): COc1ccc2cc([C@H](C)NC(=O)NO)ccc2c1
InChIKey: OVJBXHINLUQWPB-VIFPVBQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 260.29, ALogP 2.6, HBA 3, HBD 3, PSA 70.59, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIKey: LHZKJEZIPBYEMH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.49, ALogP 4.4, HBA 7, HBD 2, PSA 128.39, QED 0.3
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-UMNNMYMZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(/C=C/c2cccc3ccccc23)cc[n+]1C.[Cl-]
InChIKey: XHSSMEJIGYBRLU-ASTDGNLGSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.38, ALogP 3.79, HBA 1, HBD 1, PSA 32.98, QED 0.73
Compound (SMILES): N=C(N)N1CCC(COc2cc(CO)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIKey: CZLDUBKBPINZEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 453.95, ALogP 2.58, HBA 6, HBD 3, PSA 125.94, QED 0.33
Compound (SMILES): CCN(c1nc(C)nc(N(CC2CC2)CC2CC2)n1)c1ccc(N(C)C)cc1C(F)(F)F
InChIKey: MQYHFKHWGJFMLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.54, ALogP 5.05, HBA 6, HBD 0, PSA 48.39, QED 0.54
Compound (SMILES): N=C(N)N1CCC(COc2cc(Cl)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIKey: XGGCAWQOJGOAFT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.37, ALogP 3.75, HBA 5, HBD 2, PSA 105.71, QED 0.39
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: RLQUQIUJPBZNMI-OQXVLSAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 572.84, ALogP 5.14, HBA 5, HBD 4, PSA 120.42, QED 0.23
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1OC(CO)C(F)C1O
InChIKey: DUOQYMIAHQYRQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.71, ALogP 0.11, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33
Compound (SMILES): S/C(Cc1ccccc1)=N\N=C\c1cccnc1
InChIKey: CFMSHGCCMISSJH-LFIBNONCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 255.35, ALogP 2.99, HBA 3, HBD 1, PSA 37.61, QED 0.39
Compound (SMILES): COc1cc(/C=N/N=C(\S)Cc2ccccc2)c(O)c(OC)c1
InChIKey: MZXFMPDTVYOQSW-WOJGMQOQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.41, ALogP 3.31, HBA 5, HBD 2, PSA 63.41, QED 0.37
Compound (SMILES): Clc1ccc(Cc2n[nH]c(C3CCCNC3)n2)cc1Cl
InChIKey: CSQAVQWEDJCPLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 311.22, ALogP 3.17, HBA 3, HBD 2, PSA 53.6, QED 0.92