lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: ZWXIQEUZDPMEKN-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.34, ALogP 3.67, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: QBVPZFQWBKTFNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 537.42, ALogP 4.4, HBA 8, HBD 2, PSA 126.39, QED 0.45
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: NDOMDMSDXSLLHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.97, ALogP 4.29, HBA 8, HBD 2, PSA 126.39, QED 0.5
Compound (SMILES): NC(=O)C1(c2cccc(C(=O)O)c2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: WNFAQVLTRONMFD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.42, ALogP 3.18, HBA 6, HBD 3, PSA 116.75, QED 0.55
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F
InChIKey: LLFZUKMTOZHVQK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(F)c1
InChIKey: NCZAPZAYKFNURN-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIKey: BHBSSMZKXOFWQY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 3, PSA 90.74, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIKey: KWLVQTDQPNAUAP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.66, ALogP 3.86, HBA 9, HBD 4, PSA 110.97, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCOC
InChIKey: LBQCDZPLPOWOGQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 495.58, ALogP 3.77, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): CCCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: CSPQBKJLLSKGHX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.63, ALogP 5.36, HBA 9, HBD 0, PSA 94.99, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4F)CC23)n1C
InChIKey: FGCNMKFRKZZXLZ-AGVRXMCOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.55, ALogP 5.13, HBA 7, HBD 1, PSA 68.77, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C.Cl
InChIKey: ZQWGORNKXZEBSY-RFRLNANNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 495.55, ALogP 5.13, HBA 7, HBD 1, PSA 68.77, QED 0.27
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3cc(C)ccc3C)CC2)c1
InChIKey: QPOPFNWPFQDIQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.55, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Brc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1
InChIKey: KRMVAPKXVHRTDL-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 417.31, ALogP 5.43, HBA 4, HBD 1, PSA 50.17, QED 0.35
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-OPVJXMOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1
InChIKey: ITIBCQXWZIYCDK-IZZQQSIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.44, ALogP 3.09, HBA 5, HBD 1, PSA 74.02, QED 0.86
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
InChIKey: KJVIYDPVYSPYOA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.51, ALogP 7.06, HBA 6, HBD 1, PSA 74.67, QED 0.18
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O
InChIKey: MRRNUWKNPZXKPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.93, ALogP 6.19, HBA 6, HBD 2, PSA 92.93, QED 0.32
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: LHWLONNBSVYLSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 5.85, HBA 6, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: DKGVKKQXPOIZMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.62, ALogP 2.92, HBA 9, HBD 3, PSA 124.97, QED 0.42
Compound (SMILES): COc1ccc2c(/C=C/C(=O)c3ccccc3)cc(=O)oc2c1
InChIKey: RPDGZIIMGCQEHR-JXMROGBWSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human recombinant GST-tagged CDC25C expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 306.32, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: HXPHDFPROQRYEG-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: QPIPBVKEZITOKG-GJZGRUSLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): COc1ccc2cc(CNCc3ccc(Cl)cc3)c(-c3ccsc3)nc2c1
InChIKey: WAGYXCGXJVEIFG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.93, ALogP 5.92, HBA 4, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Cl)cc3)c(-c3ccsc3)nc2c1
InChIKey: YNWBVMZUMSNAJG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.95, ALogP 5.96, HBA 4, HBD 1, PSA 34.15, QED 0.38
Compound (SMILES): c1ccc2c(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIKey: FSOQNRYVHQRTNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 387.53, ALogP 4.03, HBA 4, HBD 1, PSA 27.74, QED 0.65
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIKey: PFCBMQJUWYAJDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21
InChIKey: QCIZDOBRHYWEBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: ISKBJWPYUBLZFJ-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 8362 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.45, ALogP 1.85, HBA 5, HBD 1, PSA 75.35, QED 0.77
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: KGZXBIKBYHLVNP-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: OROATRKGCFRDTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.8, ALogP 2.86, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: WYHOTNQWZKQMMG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.25, ALogP 2.97, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(I)cc2)CC1
InChIKey: QTSUOTRQMQWSDG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.25, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Br)c(NC)c3c2OCCO3)CC1
InChIKey: BRZHLRFZQBKXLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.37, ALogP 3.93, HBA 6, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(NC)c3c2OCCO3)CC1
InChIKey: FYCHFVJHZAFFDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.37, ALogP 3.77, HBA 6, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1CC(O)CN1CCN(c2ccccc2)CC1
InChIKey: ROSFUYQZCZTAGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.57, ALogP 2.67, HBA 5, HBD 2, PSA 76.12, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: HFWMUFQVQHUKDD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 2, PSA 85.35, QED 0.46
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2
InChIKey: WQEXBJWFPAMSGJ-HLGBLHBBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]PDBu binding to PKC beta C1A peptide
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.59, ALogP 3.8, HBA 8, HBD 2, PSA 111.52, QED 0.46
Compound (SMILES): O=C1C[C@H](CO)OC(=O)C[C@H]2CCC[C@]3(C[C@@H](C[C@@H](CCCCc4ccccc4)O3)O1)O2
InChIKey: WUXPTIWFTBYPCX-ANOZEODCSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]PDBu binding to PKCeta C1B peptide
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.54, ALogP 3.45, HBA 7, HBD 1, PSA 91.29, QED 0.53
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
InChIKey: BXNRVJLIEMQDOL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.64, ALogP 4.1, HBA 7, HBD 0, PSA 95.12, QED 0.41
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cn1
InChIKey: OAFSUCMIFLKJKF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(C(C)C)c2)CCCCC1
InChIKey: VRNWLEQMSWZOOX-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)C)cs2)CCCCC1
InChIKey: OXQSNTNDUWRUOE-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1
InChIKey: IVTLKVFNSBDYFY-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 2.88, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C
InChIKey: ISHYYUYNFLXJQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.55, ALogP 3.95, HBA 8, HBD 2, PSA 126.39, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(F)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: DCRLONDGVUVHIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.38, ALogP 4.53, HBA 7, HBD 2, PSA 117.16, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: PISWOFOEBOEMFE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.5, ALogP 3.07, HBA 7, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccc(F)cc1
InChIKey: IRRIBWMUPMJWTM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): OCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: DTOCXHSGGVEJTC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 490.63, ALogP 3.85, HBA 8, HBD 3, PSA 90.74, QED 0.33
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccccc4)CC3)c12
InChIKey: QXTKUULGJYJUIB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.53, ALogP 3, HBA 7, HBD 2, PSA 70.51, QED 0.64
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIKey: UUQDFZFJDFMLHW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.53, ALogP 2.7, HBA 8, HBD 3, PSA 90.74, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1
InChIKey: KYOXLEZIYMUPQI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.57, ALogP 4.86, HBA 8, HBD 0, PSA 82.37, QED 0.34
Compound (SMILES): CCCc1c(-c2nc(C(C)(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: MSUFBWVSDWBCPP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.63, ALogP 5.31, HBA 9, HBD 0, PSA 94.99, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCCc4cc(Br)ccc43)C2)n1C
InChIKey: LJOIJDZCFSDRBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.48, ALogP 5, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCCc4ccc(Br)cc43)C2)n1C
InChIKey: MKRKVCYLRHDJLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 502.48, ALogP 5, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccccc2s1
InChIKey: HIGILHVUMICSAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.75, ALogP 6.12, HBA 4, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1
InChIKey: CEGIBPCCIZOPHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.61, ALogP 4.85, HBA 4, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): CS(=O)(=O)Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1
InChIKey: VJISUJZHUGWEPY-VTYHHJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.55, ALogP 2.9, HBA 5, HBD 1, PSA 89.7, QED 0.73
Compound (SMILES): Cn1cc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1
InChIKey: UXSVZYNPXQBZKE-ALXJQNPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 9432 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.43, ALogP 2.09, HBA 5, HBD 1, PSA 73.38, QED 0.9
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1
InChIKey: XHLCQIDTHMOIJG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.5, ALogP 7, HBA 5, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cncnc4)cc3C)cc2)c(Cl)c1
InChIKey: ZZSISKROUSJEHP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.48, ALogP 6.81, HBA 5, HBD 1, PSA 70.26, QED 0.23
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: KUJFUTJUYANNOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.49, ALogP 5.54, HBA 6, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1
InChIKey: FGMAGPJBGACOHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.49, ALogP 5.24, HBA 7, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: KQTPOBJEQGKVLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.63, ALogP 3.45, HBA 9, HBD 2, PSA 107.98, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: NAWDRIWNBBSYMW-BJMVGYQFSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human recombinant GST-tagged CDC25C expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 0, PSA 65.74, QED 0.4
Compound (SMILES): COc1ccc2c(/C=C/C(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIKey: ZLPXRXAVDIBRCH-XBXARRHUSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human recombinant GST-tagged CDC25C expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 366.37, ALogP 3.71, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccccc1
InChIKey: HHQJGNPKZGDBEQ-RMKNXTFCSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human recombinant GST-tagged CDC25C expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 292.29, ALogP 3.39, HBA 4, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): O=P(O)(O)C(F)(Cc1cncc(-c2ccc3[nH]ncc3c2)c1)P(=O)(O)O
InChIKey: MLYBZHHGRJJXOT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.23, ALogP 2.15, HBA 4, HBD 5, PSA 156.63, QED 0.41
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: IBMLOJIJSPVJKS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3cccc(Br)c3)c(-c3ccsc3)nc2c1
InChIKey: DDICLASSKBYDDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): c1ccc2c(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIKey: JKWVQRPLWQNRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 401.55, ALogP 4.42, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): Fc1ccc2cccc(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIKey: JVMBIOQCKALKPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 405.52, ALogP 4.17, HBA 4, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21
InChIKey: KQAZKHAFHWSVKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: MIXXVGJQYQTQIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): N#Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: MLORNHCWYKBAPF-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.46, ALogP 1.72, HBA 6, HBD 1, PSA 99.14, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: DNEJCIZFNVTEHA-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.44, ALogP 1.99, HBA 5, HBD 1, PSA 75.35, QED 0.75
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(F)c2)CC1
InChIKey: ZJWZVMXXCCREOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2F)CC1
InChIKey: TZZBJHVNTXMDRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: FQDHULKYANYCSQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.8, ALogP 2.86, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(C#N)c(NC)c3c2OCCO3)CC1
InChIKey: XYWHXUNLVBKQFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.48, ALogP 3.04, HBA 7, HBD 1, PSA 83.82, QED 0.72
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)cc2OC)CC1
InChIKey: OTXPJGFSRLEQNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 320.43, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: DZZIAERGLDKTBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 320.43, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: KRYMKJFSDYDRHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.63, ALogP 3.06, HBA 6, HBD 2, PSA 85.35, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1
InChIKey: MLPHIXLIZYLZRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.37, ALogP 2.33, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)cs2)CCCCC1
InChIKey: HPRGPIBWFPUGCR-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.65, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CCCCC1
InChIKey: BCXQPMIEEJGADO-BJKOFHAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.68, ALogP 5.47, HBA 4, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: XNIYDLUVCSJKFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.66, ALogP 4.1, HBA 8, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): CC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIKey: RWJIYVMIMXSSGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 4.22, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: JAPBEUUVCDEABS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.54, ALogP 3.89, HBA 7, HBD 3, PSA 119.96, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: KJQMIGLUMAJBDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.44, ALogP 4.65, HBA 7, HBD 3, PSA 119.96, QED 0.43
Compound (SMILES): OCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: WBXXCRJNZCCGHK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.63, ALogP 3.85, HBA 8, HBD 3, PSA 90.74, QED 0.33
Compound (SMILES): CCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: CBIPUOCUMCGWSC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.66, ALogP 4.92, HBA 7, HBD 2, PSA 70.51, QED 0.35
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIKey: JOMRBIAUJPLIIS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 444.56, ALogP 2.2, HBA 9, HBD 4, PSA 110.97, QED 0.42
Compound (SMILES): OC(CNC1CCN(c2ncnc3sccc23)CC1)COc1ccccc1
InChIKey: XLYXYLPVZZDCFZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1cccc(OC)c1
InChIKey: GPFYFPWQXPSYNG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 529.59, ALogP 4.87, HBA 9, HBD 0, PSA 91.6, QED 0.3
Compound (SMILES): CCCCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: KAKYTHALPQKUTN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 531.66, ALogP 5.75, HBA 9, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: UYVCLAKGXPJPHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): COc1cccc2c1CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: AFYFGCAEDGKSJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc(C)ccc2C)CC1
InChIKey: AAYMNPGQEZYHNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(C)c(C(=O)NCCCCN2CCN(c3cc(C)ccc3C)CC2)c1
InChIKey: MYGPMZFDKMFNEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 393.58, ALogP 4.25, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1
InChIKey: IUUCXLQDWUCSDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 380.41, ALogP 4.18, HBA 6, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)N2CCCC2)c1
InChIKey: GOPNBPAPDSQRFK-ALXJQNPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 21090 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.45, ALogP 1.78, HBA 4, HBD 1, PSA 75.87, QED 0.87
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1
InChIKey: ACZXUEYRPYGYKP-OPVJXMOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 2.8, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2C2CCCCC2)c(C(=O)O)c1
InChIKey: WHKXUARDLLUFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.53, ALogP 5.76, HBA 7, HBD 2, PSA 102.16, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIKey: MAOHLJWIWQTXAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.93, ALogP 5.89, HBA 7, HBD 2, PSA 102.16, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cccnc1
InChIKey: LRPUTZBETOGWIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: WXUUCRLKXQMWRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccc(O)c(O)c1
InChIKey: CBCLWNLIMXPSBR-ORCRQEGFSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human recombinant GST-tagged CDC25C expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.29, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YCUKGYWMYZBCGT-MJYKKNOESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.42, ALogP -5.38, HBA 11, HBD 7, PSA 208.04, QED 0.11
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-QSNVPFCCSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccs3)nc2c1
InChIKey: DFMVHPGXMMWCLQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccoc3)nc2c1
InChIKey: XRXRLKBYEVZPBB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.34, ALogP 5.6, HBA 4, HBD 1, PSA 47.29, QED 0.38
Compound (SMILES): Fc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIKey: RWDCOKXPTKLVHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.483 nM (pChEMBL 9.319999694824219)
Descriptors: MW 419.54, ALogP 4.56, HBA 4, HBD 1, PSA 27.74, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: HCCHXMMABQRBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.541 nM (pChEMBL 9.270000457763672)
Descriptors: MW 401.51, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.64