lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CCCc2ccccc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: KVUTWAGBLCNQDK-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 599.76, ALogP 4.62, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: KNQYKTPBDSEUQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 259.09, ALogP 2.02, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): Cn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: GCIXZVURAVDWTO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 245.06, ALogP 1.53, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-KOLCDFICSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): O=c1n(Cc2ccc(F)c(F)c2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: CTGXQQIZDHNORP-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 605.67, ALogP 4.03, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: TUMUJRMAOYVUBD-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 589.76, ALogP 4.67, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): O=c1n(CCCC(F)(F)F)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HSZKIHQOXWXCHQ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.64, ALogP 4.04, HBA 8, HBD 3, PSA 118.25, QED 0.2
Compound (SMILES): O=C1/C(=C\c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: LDINXOXSKGHJMD-AUJVTASBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCn2c(cc3ccccc32)C1
InChIKey: HFMGLXQDPJOOJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.46, ALogP 3.53, HBA 4, HBD 0, PSA 45.55, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1N
InChIKey: DKYRHGSPAUMYSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): O=C(O)CCc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: OAZOOHDIRFGNPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.77, ALogP 4.28, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(S(N)(=O)=O)cc2c1
InChIKey: FKQHTNYYEVWPEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 254.27, ALogP 0.74, HBA 4, HBD 2, PSA 102.25, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(O)cc1
InChIKey: MIJWZALSSVTKAQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2o1
InChIKey: NLGQKDVWTUPQFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 213.21, ALogP 0.79, HBA 4, HBD 2, PSA 93.53, QED 0.73
Compound (SMILES): CCCN(CCC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: KFFUJJZHHFGBET-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.25, ALogP 5.05, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: DRGYXCZRNMIMFN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.71, ALogP 3.96, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: PPIDVDHODXKLNG-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 589.49, ALogP 5.29, HBA 6, HBD 2, PSA 119.26, QED 0.28
Compound (SMILES): COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1ccc(C(=O)O)cn1
InChIKey: JYARIAKSSCLDEP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 646.59, ALogP 7.56, HBA 7, HBD 2, PSA 87.16, QED 0.18
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1CNc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: KXKIQPLIGRBCQM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 660.57, ALogP 8.06, HBA 7, HBD 2, PSA 108.18, QED 0.11
Compound (SMILES): O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: UFBWYIKVHXCLRC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 545.47, ALogP 5.16, HBA 8, HBD 2, PSA 142.09, QED 0.29
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIKey: RZAFDJBHOKVKCS-QBHOUYDASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.73, ALogP 3.38, HBA 9, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1C
InChIKey: WWAIENLNWVSYGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.39, ALogP 3.77, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): N=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: RUSZLVVGINUNMH-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.68, ALogP 4.57, HBA 4, HBD 3, PSA 116.35, QED 0.19
Compound (SMILES): Cc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: XRJWLVUOUWIPHW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(O)COc1c(-c2cccc(Oc3ccccc3)c2)c(O)nc2cc(Cl)ccc12
InChIKey: FLGOMTYJUHAJQQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.84, ALogP 5.52, HBA 5, HBD 2, PSA 88.88, QED 0.43
Compound (SMILES): O=C(O)CC(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: VQDSZOQHKBQYIC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.76, ALogP 3.67, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NZFOAFMMTRRDOT-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.07, ALogP 3.74, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(Cc1ccccc1)C(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: HMEWQBFEWGWBCP-SAKFYQTKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 678.79, ALogP 2.51, HBA 7, HBD 7, PSA 221.81, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: CZYWISSWYXNFKP-CLJLJLNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.07, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): CC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: CNFABQCMMPFOSJ-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 545.13, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.46
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(CC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
InChIKey: LKFIIAYRXCYMDP-AKESWDMGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 750.32, ALogP 7.23, HBA 11, HBD 0, PSA 124.16, QED 0.06
Compound (SMILES): O=C(O)C1CCN(c2cc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIKey: GZXGHYAOISVEGT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 560.5, ALogP 5.26, HBA 6, HBD 1, PSA 90.16, QED 0.29
Compound (SMILES): N/C(=N\O)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: SGLXNTOPTSDIJA-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 494.62, ALogP 3.23, HBA 5, HBD 3, PSA 125.09, QED 0.2
Compound (SMILES): CNC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: WCGBCJLMDLDHIT-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 535.67, ALogP 2.4, HBA 5, HBD 4, PSA 131.46, QED 0.25
Compound (SMILES): N=C(NN)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: KDIWEUGVPHFQBW-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 536.66, ALogP 1.65, HBA 6, HBD 5, PSA 157.48, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1Cl
InChIKey: WGCHRWVKMIDGQZ-HMTLIYDFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 553.11, ALogP 2.9, HBA 8, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: LYCJVGDAEAJXKC-HMTLIYDFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.66, ALogP 1.95, HBA 9, HBD 5, PSA 148.07, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: OCFVPXSVUGEHLH-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.55, ALogP 2.43, HBA 4, HBD 3, PSA 119.59, QED 0.38
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: IBWGEULGEOTIMC-XMMPIXPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.56, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): COc1cccc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: FHJKVGCALQWHEQ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)O
InChIKey: CBPQNXTYHJJPGI-UZEWJKLQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 905.02, ALogP -3.1, HBA 12, HBD 12, PSA 376.51, QED 0.04
Compound (SMILES): Cc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: ARNQZWHSIMTQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.58, ALogP 4.55, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C1CCCCC1
InChIKey: KQLYOMSEMLNUHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.67, ALogP 5.31, HBA 3, HBD 2, PSA 34.3, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-KCHLEUMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): COc1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: BVNPTKVSXBXYCM-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)Nc1ccccc1-c1ccc(Cn2c(C(=O)OC)cnc2CCCC)cc1
InChIKey: ROVKSMWYBKQEHD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.74, ALogP 5.86, HBA 7, HBD 2, PSA 119.39, QED 0.16
Compound (SMILES): CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: CUKWLCNLRLXBHS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.62, ALogP 3.91, HBA 7, HBD 2, PSA 119.39, QED 0.38
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: HQUQVRWDKQHIOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.44, ALogP 2.44, HBA 8, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)cn2)cc1
InChIKey: MYZKLRRFDVHSJU-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
InChIKey: XDQXFQABFIWNIW-DJNXLDHESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: PPKCSWKQBJHULC-RUZDIDTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.57, ALogP 3.92, HBA 3, HBD 3, PSA 99.28, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: AUHOANGQVJBRSL-OAQYLSRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.48, ALogP 2.77, HBA 4, HBD 4, PSA 117.3, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: CHNZHMOJVWRFKO-OAQYLSRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.48, ALogP 3.07, HBA 3, HBD 4, PSA 108.07, QED 0.36
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP450 (Cytochrome P450) 1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ODCJVXLDEVNVEY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP 4.73, HBA 6, HBD 3, PSA 130.39, QED 0.26
Compound (SMILES): Cc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: ADTSNUGPRRSFRY-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 295.43, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1ccc(SCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IVKOPRQSHYRLAV-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: GOKXASBQBXHYEK-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 345.46, ALogP 3.14, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): [O-][S+](Cc1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: ILENEQKGKQMPCL-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 329.47, ALogP 3.47, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1
InChIKey: MQUBTFOGHAXXQG-OBFZPWGMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 435.57, ALogP 2.19, HBA 4, HBD 5, PSA 134.09, QED 0.3
Compound (SMILES): FC(F)(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: VKCDOYSPXISWTN-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.38, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
InChIKey: FHCUFTBEPZKVMR-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.37, ALogP 3.55, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1O
InChIKey: GMVLGJDMPCRIJK-CGZBRXJRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.44, ALogP 1.59, HBA 5, HBD 3, PSA 96.89, QED 0.68
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Cc1ccccc1
InChIKey: OSURUOQOOXQTHD-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.39, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): OC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: QISANSXOEYOYNO-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: WZFQKLWZKQSHJX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.59, ALogP 3.82, HBA 6, HBD 3, PSA 130.39, QED 0.37
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: GJENEUCZAMNZOQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.63, ALogP 4.11, HBA 7, HBD 1, PSA 107.36, QED 0.41
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SJJZGWROJCFGHE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.61, ALogP 4.76, HBA 6, HBD 2, PSA 118.36, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1c[nH]c2ccccc12
InChIKey: XSQBIXXTFRQBGB-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in cortical cells.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-IBGZPJMESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in cortical cells.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CC(C)=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: HOMGCJQPMMXIQO-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.27, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1O
InChIKey: SEGBQNJGOCXIGC-FHERZECASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 1.2, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)C2CCCCC2)c1
InChIKey: TVYFDCVFWFDOMI-MYKUNDNFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 427.59, ALogP 2.53, HBA 4, HBD 5, PSA 134.09, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-HYNYKCRDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: KFOOLNBRSKFIGV-BANTUNORSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2018.36
Compound (SMILES): Brc1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIKey: HSTCPLNDACKSGT-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.25, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: OEHRTTDNZXEQFL-ZYHUDNBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GWJHMBLTZWWMLS-HWGWDCSQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 962.07, ALogP -3.82, HBA 13, HBD 13, PSA 405.61, QED 0.04
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)cc1
InChIKey: WGDSWLIQNOFAQT-NWIUWDKRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 977.08, ALogP -2.92, HBA 13, HBD 12, PSA 388.82, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(C(C)C(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIKey: XAOKFPFUIOEWQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.84, ALogP 4.85, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): Fc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: SFZIUDIOAVNNBZ-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.39, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(C(C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: ZGLPWVFYTARBPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.32, ALogP 5.35, HBA 3, HBD 1, PSA 51.46, QED 0.59
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: HJUNLGMNGKSEGA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 566.08, ALogP 5.5, HBA 7, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): O=C(Cn1ccnc1)c1cccc2ccccc12
InChIKey: OQYTVTMYRAGJMK-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.92, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C
InChIKey: ZDXGFIXMPOUDFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: WUJUBERMAKRECF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.68, ALogP 5.23, HBA 4, HBD 1, PSA 68.53, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: UJXYNESDORVEQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.32, ALogP 5.18, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: SCMVHZTUMLWXFV-JMLCCBQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.53, ALogP 1.61, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SSPMQQSXRJFYNN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.05, ALogP 5.41, HBA 6, HBD 2, PSA 118.36, QED 0.27
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)nc2)cc1
InChIKey: MCGFOOXUAVKEAY-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(-c2cccc(OCCN3CCCC3)c2)cc1
InChIKey: KZLGZZMQKAOWEY-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 267.37, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)N(CCOc1ccc(Cc2ccccc2)cc1)C(C)C
InChIKey: VENAHOHBXAUADX-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1cc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2cc1OC
InChIKey: MBPZQLMDDBIIGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 419.48, ALogP 3.37, HBA 7, HBD 0, PSA 69.21, QED 0.49
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ncccc2c1
InChIKey: ATXZFKJGCDBQES-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in cortical cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: BVGZXBZXUWTJHR-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCNC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: ONKLJYZLUGVESH-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 300.45, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C#CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: XHVMTLOXBRVJSM-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 254.33, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ccccc4)CCN3C2)cc1
InChIKey: KATJMALRFZLGNX-QUCCMNQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 322.45, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): C=CCNC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: BFWXRKAZGSGLJZ-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 298.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)CN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: MHDYVLNVEGHSGG-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.39, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: UDURNHDRCUMUOV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 1, PSA 70.98, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-YTFADBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1
InChIKey: JUPOMVKEXZPGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Ability to displace [3H]5-HT bound to 5-hydroxytryptamine 1B receptor in rat striatum
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ccccn4)CCN3C2)cc1
InChIKey: CFDPQJPZOGBUMP-MSOLQXFVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 323.44, ALogP 3.06, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: CWRQNZXCKKVFTG-MJGOQNOKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 381.48, ALogP 2.41, HBA 6, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: XAVXJXMGRFXIFC-AEFFLSMTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.46, ALogP 2.24, HBA 7, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): Cc1nc2cccc(C)n2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: PUJAGVRPJZNJPF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2c(Cl)cc(C(F)(F)F)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: JRMVEEDZCPVFFK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 461.87, ALogP 5.02, HBA 5, HBD 0, PSA 50.75, QED 0.43
Compound (SMILES): CCOc1ccc(CC(C)N)cc1
InChIKey: CCAMEVFYMFXHEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 179.26, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2c1
InChIKey: FPQNWBCHCMEAKI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2sc3ccccc3c2C1
InChIKey: JMXRRARDLWHYJN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 375.5, ALogP 3.82, HBA 5, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCCN1CCc2oc3ccccc3c2C1
InChIKey: KKLYBLFGKSXYJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 50.75, QED 0.55