lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN3OC4(CCCCC4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIKey: GXHRXGFOZBCOIP-LHGWWSMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.74, ALogP 6.23, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): O=C(c1ccco1)N(c1cccnc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GLLIECZDUOJGOH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the opioid receptor mu isolated from rat brain membrane.
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: RYHRAWNYGIQDOB-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.45
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: NZKFKFDOEVJMJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of recombinant HIV-1 protease expressed in Escherichia coli strain D1210
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.85, ALogP 3.51, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NNOTZNYAHCYJMR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.68, ALogP 4.22, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(I)c1
InChIKey: WBAAEKFWZUIPLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.71, ALogP 3.31, HBA 5, HBD 2, PSA 102.4, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)c1
InChIKey: CWWNTMKCOPSSCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@@H](O)[C@H]1NC(C)=O
InChIKey: BBDDLPOYPXNOTL-KBAYOESNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): CCc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1
InChIKey: MLMOIYINWZMPBY-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 455.4, ALogP 5.21, HBA 5, HBD 4, PSA 69.21, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(F)c2F)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: OVUUDGVHCLXJBK-VFLNYLIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.5, ALogP 5.15, HBA 6, HBD 2, PSA 89.38, QED 0.32
Compound (SMILES): Cc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1
InChIKey: JBUPRIGLDREWRQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 441.37, ALogP 4.96, HBA 5, HBD 4, PSA 69.21, QED 0.41
Compound (SMILES): Cc1cc(Br)c2c(c1)C(NCCCNc1cc(O)c3ccccc3n1)CCN2
InChIKey: ZPSIVYGZEXJFJH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.37, ALogP 4.96, HBA 5, HBD 4, PSA 69.21, QED 0.41
Compound (SMILES): Oc1cc(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12
InChIKey: LPOGITPRGYGPQH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 461.79, ALogP 5.3, HBA 5, HBD 4, PSA 69.21, QED 0.37
Compound (SMILES): Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.38, ALogP 5.23, HBA 5, HBD 1, PSA 48.83, QED 0.5
Compound (SMILES): NCCc1cn(C(=O)c2ccccc2)cn1
InChIKey: LGGPDUCDDGTTBT-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity against sweet almond Beta-glucosidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 215.26, ALogP 1.07, HBA 4, HBD 1, PSA 60.91, QED 0.83
Compound (SMILES): COc1cc(OC)cc(OCCCNc2nc(N)nc(O)c2N=O)c1
InChIKey: WGFQHVGQLDHRRT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.35, ALogP 2.06, HBA 10, HBD 3, PSA 141.18, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)cc1
InChIKey: UYFOIGGSIBWQGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): COC(=O)/C(=C/c1ccccc1)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GIILWZHAJTVMLT-QPGRXULKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 555.68, ALogP 5.35, HBA 5, HBD 3, PSA 109.52, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBRHXWRGPSTXRX-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1143.29
Compound (SMILES): COC(=O)[C@@]1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
InChIKey: DPVZHFIPHSKDON-SOYPVBBKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 569.7, ALogP 5.24, HBA 5, HBD 3, PSA 109.52, QED 0.32
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: HRVAZKKEGJGZOW-MOHJPFBDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 542.02, ALogP 1.79, HBA 10, HBD 2, PSA 166.72, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: ZGKAXGDFSYRHCZ-ZUXDTPPXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for its dissociation constant (Kd) to guinea pig myometrial Oxytocin receptor
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 994.17, ALogP -4.18, HBA 14, HBD 12, PSA 411.89, QED 0.03
Compound (SMILES): O=C(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OSPPRPYKZVTICX-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of recombinant HIV-1 protease expressed in Escherichia coli strain D1210
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.86, ALogP 4.2, HBA 3, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CCCCC4)ncnc32)cc1
InChIKey: RFNDTGHNEMFDLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.39, ALogP 3.01, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@@H]2[C@@H](c3ccccc3)CN3OC4(CCCCC4)C[C@@H]23)CC1
InChIKey: ZTKPOMSHWQYZEG-OLUZHXLYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.74, ALogP 6.23, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: QJKJCESDRQCAFS-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 580.66, ALogP 2.29, HBA 9, HBD 1, PSA 113.27, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: ORJPRSWEDMEHOZ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)OC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: CSGZRYIDMIQJMO-JMGKPLBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1225.51
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIKey: JHOUEHSZJCOGEB-DMBLRCPMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 ~ 27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 539.72, ALogP 6.27, HBA 5, HBD 0, PSA 45.25, QED 0.34
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3OC4(CCCCC4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIKey: OODATDPYEDGHAS-JWBZKWLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 0, PSA 88.39, QED 0.19
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccc(C(F)(F)F)cc2)n1
InChIKey: JQAKHIWDSZZVRL-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.29, ALogP 3.06, HBA 8, HBD 3, PSA 122.72, QED 0.51
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccc(Cl)cc2)n1
InChIKey: XCESJZUKJHCVCE-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.74, ALogP 2.7, HBA 8, HBD 3, PSA 122.72, QED 0.53
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccccc2OCc2ccccc2)n1
InChIKey: WLIIEKYBJMJLDM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP 3.62, HBA 9, HBD 3, PSA 131.95, QED 0.35
Compound (SMILES): CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OCTYTQGIVYXEDP-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 515.63, ALogP 3.44, HBA 7, HBD 1, PSA 100.8, QED 0.46
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIKey: UHSWPGILSIWNHC-NUEKZKHPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.42, ALogP 1.21, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C1CC1
InChIKey: RVJGZMJRZCICFV-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.49, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)s1
InChIKey: JEPQZPNWWIREEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.99, ALogP 2.36, HBA 10, HBD 3, PSA 174.35, QED 0.3
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC
InChIKey: QONGHRWGVXIVSE-KFKAGJAMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 403.48, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): CC(C)[C@H](N)C(=O)NCCCc1ccccc1
InChIKey: PDXXXVVNPLMPAQ-ZDUSSCGKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 234.34, ALogP 1.72, HBA 2, HBD 2, PSA 55.12, QED 0.74
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NPOXRVVTJDQJOG-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 571.74, ALogP 4.85, HBA 7, HBD 1, PSA 100.8, QED 0.34
Compound (SMILES): CC(Nc1ncnc2c1nnn2CCc1ccccc1)c1ccccc1
InChIKey: YLQWAGBPVCTMNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.42, ALogP 3.64, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NS(C)(=O)=O
InChIKey: APKYSPQZGHGNAC-MVWJERBFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.44, ALogP -0.75, HBA 6, HBD 3, PSA 139.03, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: JCVAZIMPWSIVFG-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): c1ccc(CCCC2CCN(C[C@@H]3[C@@H](c4ccccc4)CN4OC5(CCCCC5)C[C@@H]34)CC2)cc1
InChIKey: QTGXMSVHAZOWFY-OLUZHXLYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.72, ALogP 6.84, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): c1ccc(C2CCN(C[C@@H]3[C@@H](c4ccccc4)CN4OC5(CCCCC5)C[C@@H]34)CC2)cc1
InChIKey: FSDGIZCOZRCCMO-FCEKVYKBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.64, ALogP 5.99, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: CTWIZXQDVKXBFA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.66, ALogP 3.68, HBA 7, HBD 1, PSA 100.8, QED 0.44
Compound (SMILES): c1ccc(Cn2nnc3c(NCC4CCCCC4)ncnc32)cc1
InChIKey: KVKSMCNIBAXUEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.42, ALogP 3.26, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: XIZSMQBWVQNHCA-BFNWPSDFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1210.5
Compound (SMILES): CC1CCCC(Nc2ncnc3c2nnn3Cc2ccccc2)C1
InChIKey: HBMBVZWRZKBMKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.42, ALogP 3.26, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): c1ccc(Cn2nnc3c(NC4CCCC4)ncnc32)cc1
InChIKey: JOOYLCMQOWIORW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.36, ALogP 2.62, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2cc(Cl)cc(Cl)c2)n1
InChIKey: OMFVOPYYKYRIEW-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.19, ALogP 3.35, HBA 8, HBD 3, PSA 122.72, QED 0.51
Compound (SMILES): CC(C)[C@H](N)C(=O)NCCCCc1ccccc1
InChIKey: ARJWSURYQDYFSI-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Peptidase).
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 248.37, ALogP 2.11, HBA 2, HBD 2, PSA 55.12, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(F)c(F)c1
InChIKey: LMXYDQJHMJFVTC-LUOAPIJWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.86, ALogP 4.68, HBA 6, HBD 2, PSA 89.38, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: ZGRAABYQGYPWLS-CCVNUDIWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.96, ALogP 5.53, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIKey: JIDKYDTZYFDAFZ-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 381.35, ALogP 0.38, HBA 5, HBD 3, PSA 121.96, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc(OCC2CCCCO2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: PKXKSFUIKNZGAP-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.91, ALogP 4.91, HBA 5, HBD 2, PSA 80.15, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1cccc(OC(F)(F)F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FFVMTDCXKSOZPZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 647.67, ALogP 5.24, HBA 8, HBD 1, PSA 110.03, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OWGVLIJULMCHQR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 631.67, ALogP 5.36, HBA 7, HBD 1, PSA 100.8, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: WFYIZCUPTDWCAS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.6, ALogP 3.05, HBA 7, HBD 1, PSA 100.8, QED 0.5
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: IIAPQWLHLDVEQN-UYFMFTGMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 296.41, ALogP 3.08, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: QPFFQZDRVXHLLG-VQAQLOKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 296.41, ALogP 3.09, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 5.33, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NIBAIPSQQLCTGH-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.4
Compound (SMILES): Cc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: RAUFVDOBVHXCSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.37, ALogP 3.32, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: XNRKYLJLDJVTPO-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: JDMGMTPOIHYIKK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GOPBYLBBVXWEQA-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(OCCCNc3nc(N)nc(O)c3N=O)cc2)cc1
InChIKey: XYZLFVCQNWLBJR-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.5, ALogP 3.15, HBA 10, HBD 4, PSA 168.89, QED 0.26
Compound (SMILES): COc1cc(OCCCNc2nc(N)nc(O)c2N=O)cc(OC)c1OC
InChIKey: UDZIYNIEBCEPGM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.37, ALogP 2.07, HBA 11, HBD 3, PSA 150.41, QED 0.41
Compound (SMILES): Cc1cccc(Nc2ncnc3c2nnn3Cc2ccccc2)c1
InChIKey: ZBMGEHYTPOTCDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.37, ALogP 3.32, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): Clc1cccc(Nc2ncnc3c2nnn3Cc2ccccc2)c1
InChIKey: IHJQMHSITVYFCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.79, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CC(Cc1ccccc1)Nc1ncnc2c1nnn2CCc1ccccc1
InChIKey: XBEJTBQLWJTNCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.45, ALogP 3.51, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CC(Nc1ncnc2c1nnn2Cc1ccccc1Cl)c1ccccc1
InChIKey: NFBQDUZJGGQEPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.84, ALogP 4.1, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): Clc1cccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)c1
InChIKey: ROPRQJRHSCZENP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 371.23, ALogP 4.32, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): Cc1cccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)c1
InChIKey: HHHAIUHWHXRELJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 350.81, ALogP 3.98, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CC1=C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: SVHUUUJBOFFPAQ-VQAQLOKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 280.42, ALogP 4.12, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: ZBIWYBLFDZSFOF-ZAJAPVNPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Blocking 5-HT2A receptor-mediated contractions of rat tail artery
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 298.43, ALogP 3.17, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1
InChIKey: JPUBLPOEDCMKQP-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 361.36, ALogP 2.22, HBA 10, HBD 3, PSA 149.02, QED 0.35
Compound (SMILES): NC1=NCCCO1
InChIKey: VPVZSRIIAONGMU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NC3CCCCC3)ncnc21
InChIKey: BYSSVQNLTAZSFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.83, ALogP 3.67, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): O=c1cc(NCCCNC2CCOc3c(Cl)cc(Cl)cc32)[nH]c2ccccc12
InChIKey: LDVHYSXDEADTAT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 418.32, ALogP 4.75, HBA 4, HBD 3, PSA 66.15, QED 0.51
Compound (SMILES): Oc1cc(NCCCNC2COc3c(Cl)cc(Cl)cc32)nc2ccccc12
InChIKey: ODOFZARUGIGXFT-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.3, ALogP 4.77, HBA 5, HBD 3, PSA 66.41, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: VAUMRIIUBCMOSB-BVZFJXPGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of binding to Src SH2 domain
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 559.6, ALogP 3.35, HBA 5, HBD 5, PSA 168.05, QED 0.25
Compound (SMILES): Oc1cc(NCCCNC2CCNc3c(Br)cc(Cl)cc32)nc2ccccc12
InChIKey: JAJMWNGCEUXRFG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 461.79, ALogP 5.3, HBA 5, HBD 4, PSA 69.21, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IXXJRACDUQTBHS-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.66, ALogP 4.34, HBA 8, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: BENQBSMZDBRXTO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.48, ALogP 0.88, HBA 9, HBD 5, PSA 197.65, QED 0.26
Compound (SMILES): C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1
InChIKey: VZWLGPAJWWXYQE-WUKNDPDISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.38, ALogP 3.14, HBA 5, HBD 0, PSA 39.41, QED 0.74
Compound (SMILES): C/N=c1\nc(-c2ccc(Cl)cc2)n(-c2ccccc2)s1
InChIKey: DZJVWZBSQHWMAS-BMRADRMJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 301.8, ALogP 3.78, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccc(OC)cc2)s1
InChIKey: OSJMIGUSUGUOSF-WUKNDPDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration for displacement of [3H]-CCPA from human adenosine A1 receptor after 60 min
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.38, ALogP 3.14, HBA 5, HBD 0, PSA 39.41, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccnc4)n3)c(F)c2)CC1
InChIKey: ONAMUDSFWTZGEO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 562.6, ALogP 3.65, HBA 9, HBD 1, PSA 126.83, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: UTZKLFQVMQRYFM-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.58, ALogP 3.47, HBA 8, HBD 1, PSA 113.94, QED 0.4
Compound (SMILES): O=C(c1ccoc1)N(c1cc(Cl)ncn1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZSKZGWKJHBCCQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= absolutely no % change
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 410.91, ALogP 4.08, HBA 5, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): O=C(c1ccco1)N(c1cc(Cl)ncn1)C1CCN(CCc2ccccc2)CC1
InChIKey: PXGVJPWYBJFAQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 410.91, ALogP 4.08, HBA 5, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1cnccn1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: HFRQKDTUHISGPA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.6, ALogP 3.06, HBA 9, HBD 1, PSA 126.58, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: AZSDBZCRHARECA-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 558.61, ALogP 3.67, HBA 8, HBD 1, PSA 113.69, QED 0.29
Compound (SMILES): COCC(=O)N(c1cc(Cl)ncn1)C1CCN(CCc2ccccc2)CC1
InChIKey: OLCVRGUCCPWLCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.9, ALogP 2.82, HBA 5, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): O=C(c1ccoc1)N(c1ccnc(Cl)n1)C1CCN(CCc2ccccc2)CC1
InChIKey: DJKWPTBUCPRWCN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 410.91, ALogP 4.08, HBA 5, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): Oc1cc(NCCCNC2CCCc3c(Cl)cc(Cl)cc32)nc2ccccc12
InChIKey: VEJXKZICMGOWHA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.35, ALogP 5.72, HBA 4, HBD 3, PSA 57.18, QED 0.45
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCNc2ccc(C(=O)O)cc2)n1
InChIKey: IZUZXDQWRVKVBD-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.32, ALogP 1.77, HBA 9, HBD 5, PSA 162.82, QED 0.36
Compound (SMILES): Nc1nc(NCCCOc2ccc(C(=O)O)cc2)c(N=O)c(=O)[nH]1
InChIKey: DEMFGJNJURCTNT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 333.3, ALogP 1.33, HBA 8, HBD 4, PSA 159.76, QED 0.42
Compound (SMILES): c1ccc(CCCC2CCN(C[C@H]3CN4O[C@H](c5ccccc5)C[C@H]4[C@@H]3c3ccccc3)CC2)cc1
InChIKey: ATQZSLPBLOHQLC-ZWDYZTTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.7, ALogP 6.88, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1
InChIKey: YXNYGXZXGFWKFT-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.62, ALogP 3.89, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: DVXRJFOKQIUYRM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.55, ALogP 3.08, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: AKFRORBIZCPZBM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.6, ALogP 3.71, HBA 8, HBD 1, PSA 113.94, QED 0.4
Compound (SMILES): C[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: OBKMYAMPHHPHRG-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.51, ALogP 2.4, HBA 7, HBD 1, PSA 97.72, QED 0.64
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: XJSJWMNGCFMVJB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.31, ALogP 0.91, HBA 4, HBD 4, PSA 95.58, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(I)cc(CNCCCNc2cc(O)c3ccccc3n2)c1OCC
InChIKey: GKLBVZJALSLVJC-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 549.41, ALogP 4.71, HBA 7, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): CCC(CC)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QZNJPARICZTXNN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 555.65, ALogP 4.49, HBA 8, HBD 1, PSA 113.94, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: LZDYQRUJXLVBFM-FIOLWHMYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Dissociation constant of compound was determined from affinity of compound towards Growth factor receptor bound protein 2 measured by fluorescence
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1033.98
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC(C)(C)C)n3)c(F)c2)CC1
InChIKey: QOCWCOZYHILLNX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.65, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: DSVQRMSFICCUBT-XMNRBOMGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 946.16, ALogP 2.22, HBA 12, HBD 8, PSA 276.27, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UGJHGPVSUBYPSF-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 571.74, ALogP 4.85, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: WKWJUQTTZUDKNB-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.43