lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccs1
InChIKey: PCBNATMSIHZKCV-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 327.45, ALogP 2.58, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: PMTJTOSHJSYWNV-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: XJMWSIAJCSHRJK-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.44, ALogP 2.91, HBA 3, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: QVDWPWSANSQTHD-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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.52, ALogP 3.64, HBA 8, HBD 2, PSA 126.39, QED 0.55
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(OC(F)(F)F)c1
InChIKey: YCMOYOHTIKWGSW-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 544.6, ALogP 5.26, HBA 8, HBD 2, PSA 79.74, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIKey: JAWXHDKXUFJTPJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.66, ALogP 3.62, HBA 10, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccccc4)CC3)c12
InChIKey: VLQAHAVILYINEC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 474.63, ALogP 4.67, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): CCCc1c(-c2nc(C(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: YNQCQGHUKRZKFS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.6, ALogP 5.14, HBA 9, HBD 0, PSA 94.99, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-RXJZEZJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: LOOROOGJSWXTHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.06, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: PZBBMWTZUNRBLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.94, ALogP 5.8, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1
InChIKey: UEAVWGGGKFMVLR-IZZQQSIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CC2)c1
InChIKey: AQEIRYQRLMXQPR-SCAQPMJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.4, ALogP 2.57, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: MCOJHKJMTCBWSD-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 465.51, ALogP 5.55, HBA 7, HBD 2, PSA 102.16, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: OSEKXTTWKHKJPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 517.59, ALogP 2.88, HBA 9, HBD 3, PSA 124.97, QED 0.45
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: AZXRALDDIQIHKZ-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 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIKey: ZFCBHUHHDNYZEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells by scintillation proximity assay
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(O)cc2)CC1
InChIKey: AGRIEKMAWYPDPT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Fluorescent Based Assay: IC50 values were determined using a sensitive fluorescent based assay (Anal. Biochem. 2005, 343, 66-75). Cyano(2-methoxynaphthalen-6-yl)methyl trans-(3-phenyl-oxyran-2-yl)methyl carbonate (CMNPC) was used as the fluorescent substrate. Human sEH (1 nM) or murine sEH (1 nM) was incubated with the inhibitor for 5 min in pH 7.0 Bis-Tris/HCl buffer (25 mM) containing 0.1 mg/mL of BSA at 30° C. prior to substrate introduction ([S]=5 μM). Activity was determined by monitoring the appearance of 6-methoxy-2-naphthaldehyde over 10 minutes by fluorescence detection with an excitation wavelength of 330 nm and an emission wavelength of 465 nm.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.35, ALogP 1.91, HBA 3, HBD 3, PSA 81.67, QED 0.74
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3c2OCCO3)CC1
InChIKey: WKWADEWWLCVVLF-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 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.92, ALogP 3.82, HBA 6, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZJFVRVHCJJOACM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 542.64, ALogP 2.55, HBA 7, HBD 1, PSA 93.63, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1
InChIKey: ABTRYYRXKMVKDI-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 422.54, ALogP 3.88, HBA 4, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1
InChIKey: VAKVQVZZOBILEV-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: SWAPELXGNLSFEZ-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: ZWXIQEUZDPMEKN-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
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)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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.97, ALogP 4.29, HBA 8, HBD 2, PSA 126.39, QED 0.5
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F
InChIKey: LLFZUKMTOZHVQK-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 = 25 nM (pChEMBL 7.599999904632568)
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-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 = 30 nM (pChEMBL 7.519999980926514)
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-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 = 270 nM (pChEMBL 6.570000171661377)
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-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.66, ALogP 3.86, HBA 9, HBD 4, PSA 110.97, QED 0.26
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 DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 short receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.55, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-OPVJXMOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4842 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.44, ALogP 3.09, HBA 5, HBD 1, PSA 74.02, QED 0.86
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O
InChIKey: MRRNUWKNPZXKPF-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 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 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 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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 531.62, ALogP 2.92, HBA 9, HBD 3, PSA 124.97, QED 0.42
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: HXPHDFPROQRYEG-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): c1ccc2c(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIKey: FSOQNRYVHQRTNP-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 = 34 nM (pChEMBL 7.46999979019165)
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: 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 = 5.75 nM (pChEMBL 8.239999771118164)
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: 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 = 8.59 nM (pChEMBL 8.069999694824219)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 8410 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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1CC(O)CN1CCN(c2ccccc2)CC1
InChIKey: ROSFUYQZCZTAGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKC gamma C1A peptide
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
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: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1
InChIKey: IVTLKVFNSBDYFY-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 525.38, ALogP 4.53, HBA 7, HBD 2, PSA 117.16, QED 0.49
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccc(F)cc1
InChIKey: IRRIBWMUPMJWTM-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 = 55 nM (pChEMBL 7.260000228881836)
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-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 = 18 nM (pChEMBL 7.75)
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-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 = 80 nM (pChEMBL 7.099999904632568)
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-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.53, ALogP 2.7, HBA 8, HBD 3, PSA 90.74, QED 0.55
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 DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 short receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 short receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 5389 nM (pChEMBL 5.269999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 27287 nM (pChEMBL 4.564000129699707)
Descriptors: MW 340.43, ALogP 2.09, HBA 5, HBD 1, PSA 73.38, QED 0.9
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: KUJFUTJUYANNOM-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 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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 530.63, ALogP 3.45, HBA 9, HBD 2, PSA 107.98, QED 0.5
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 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: 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 = 40.7 nM (pChEMBL 7.389999866485596)
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: 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 = 24.7 nM (pChEMBL 7.610000133514404)
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: 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 = 15.8 nM (pChEMBL 7.800000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 2718 nM (pChEMBL 5.570000171661377)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.44, ALogP 1.99, HBA 5, HBD 1, PSA 75.35, QED 0.75
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: DZZIAERGLDKTBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 514.63, ALogP 3.06, HBA 6, HBD 2, PSA 85.35, QED 0.43
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
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; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.65, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: XNIYDLUVCSJKFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.66, ALogP 4.1, HBA 8, HBD 1, PSA 66.41, QED 0.61
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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
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-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 = 10 nM (pChEMBL 8)
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-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 = 223 nM (pChEMBL 6.650000095367432)
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-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: UYVCLAKGXPJPHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 short receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 short receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.58, ALogP 4.25, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)N2CCCC2)c1
InChIKey: GOPNBPAPDSQRFK-ALXJQNPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
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 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 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 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 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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
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 isomaltase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 isomaltase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): Fc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIKey: RWDCOKXPTKLVHK-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 = 80.7 nM (pChEMBL 7.090000152587891)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 401.51, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SROBMKRRHVLVHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: XMDALBYMLNOLMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: DNOXKZASDOBDFG-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 391.48, ALogP 1.86, HBA 6, HBD 1, PSA 84.58, QED 0.71
Compound (SMILES): Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: KQIAVTQYXPWLEL-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.48, ALogP 2.16, HBA 5, HBD 1, PSA 75.35, QED 0.76
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): C#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: MLGCDGANBFYDKA-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.56, ALogP 3.86, HBA 4, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CCc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: FCURJCJIDCTWIK-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.6, ALogP 4.45, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br
InChIKey: LOSVSQZYWMNMOM-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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 557.47, ALogP 4.25, HBA 8, HBD 2, PSA 134.23, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1
InChIKey: IFFFQXHYYYTCCU-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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: USURLDWGSGIIKO-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 Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 540.85, ALogP 5, HBA 7, HBD 3, PSA 119.96, QED 0.4
Compound (SMILES): CCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: NDJLTYJJCSTDDO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 488.66, ALogP 4.92, HBA 7, HBD 2, PSA 70.51, QED 0.35
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KKPXMOIIKXJFCJ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.67, ALogP 5.09, HBA 7, HBD 2, PSA 70.51, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)ccc1O
InChIKey: FGTXRWDPSVWTOR-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): OC(CNC1CCN(c2ncnc3ccsc23)CC1)COc1ccccc1
InChIKey: LKDUKYSSAMAXEU-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): CCCc1c(-c2nc(-c3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: GJCAVGDUOHZXSO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 in human Caco-2 cells after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.62, ALogP 5.68, HBA 9, HBD 0, PSA 94.99, QED 0.23