lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](C)(C)C)cc1O
InChIKey: NNZHVFBIRACHKV-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 3111.72 nM (pChEMBL 5.510000228881836)
Descriptors: MW 166.24, ALogP 1.9, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1[N+](C)(C)C
InChIKey: JSGBTKWCLLGUQI-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 2824.88 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.24, ALogP 1.9, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: WIWLWIASTSGWLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.5, ALogP 3.91, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): O=C(CC1CCN(CCc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: LDOQDGKJZFBHAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.42, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIKey: AUNWVXAXWYVOSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.4, ALogP 5.33, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HOEWDOMCVIOEMF-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.25, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): O.O=C(CC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1
InChIKey: HSJMXIBULWKIPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.46, ALogP 4.83, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): COc1ccc(C2=NOC(C(=O)O)C2)cc1
InChIKey: HSCXSJZYFWHROH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.21, ALogP 1.27, HBA 4, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)CCO
InChIKey: SSLJHCZVZIBYMD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CQTIFTMVBRSADW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.5, ALogP 4.89, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: NWZXZNWTMRLUCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 2.74, HBA 9, HBD 1, PSA 112.27, QED 0.54
Compound (SMILES): O=C(CC1CCN(CCc2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IHZMBRPMQIFTMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.87, ALogP 5.01, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CC
InChIKey: RSRQBSGZMPVCOI-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 298.51, ALogP 6.42, HBA 2, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): Fc1ccc(SCC2CCN(CCC3CC3)CC2)cc1
InChIKey: OFCRYZNFAWFDNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: The compound was tested in vitro for its binding affinity towards Dopamine receptor D2
Measurement: IC50 = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 293.45, ALogP 4.43, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: RAMKRNRAZRVJGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.63, ALogP 3.87, HBA 9, HBD 1, PSA 112.27, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: XLJAXHKXAQXROY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 509.61, ALogP 3.48, HBA 9, HBD 1, PSA 112.27, QED 0.49
Compound (SMILES): O.c1ccc(CN2CCC(COc3ccc4ccccc4c3)CC2)cc1
InChIKey: YIFXHNAONYAROG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 331.46, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: FOOHJEYAFQHHPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 2.96, HBA 3, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: NBVKYCVNARXEHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3009 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.51, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccccc3)c2-c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LABGENIBVXEMHK-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.48, ALogP 3.78, HBA 5, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(C)c1Cc1ccccc1
InChIKey: AERCCFISDKLAIV-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.43, ALogP 2.3, HBA 5, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): CNCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: NGEJNNUETPNCPF-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Stimulation of adenylate cyclase in HEK293 cells expressing the human MC4R receptor was determined by measuring cAMP accumulation using the RPA559 SPA assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.1, ALogP 3.46, HBA 6, HBD 2, PSA 92.15, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(Cc1ccccc1)Oc1ccccc1-3
InChIKey: DVHGADYDUXNLKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 367.49, ALogP 6.64, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): c1cc2cc(OCC3CCN(CC4CC4)CC3)ccc2[nH]1
InChIKey: GYBWSNJGOJUGRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 284.4, ALogP 3.67, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QGSJJLSDNPKNBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.55, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O.O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: OGWCDSLYXSERBJ-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 371.52, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): OC[C@@H]1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): C/C(=N/O)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: PUAYLIXQYVQBPE-HOVCEITESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): [O-][S+](CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: JJEOUSQZJYEUMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XJQOYNYWSCZFJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: REFWYZSDWMHZTK-HNQUOIGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 453.6, ALogP 6.95, HBA 3, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): OC[C@H]1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: VDIVRRZLTFUVFZ-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)cc(F)c1)Oc1ccccc1-3
InChIKey: PRIMITDDFBVXLX-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C=CC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: AXSZNOPJKXHJAB-VDTAABSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.49, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Fc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BEKRKKYUIRMXED-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.42, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1C(=O)c2cnn(Cc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FTBKIXUICIWBQE-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.38, ALogP 2.11, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: RQCHWAFNIYJAAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 2.81, HBA 8, HBD 1, PSA 91.96, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(OCc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: IJKMIKFXTRSWDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.48, HBA 8, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): O.c1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: QSTUVFCLPDKJSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: YDAFFVDNGPZHDM-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 325.45, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Fc1ccc(OCC2CCN(CCC3CC3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: DVVHNXOMJHKVGO-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.38, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCC(c4ccccc4)(c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: AZNDJFDHVWENRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.82, HBA 6, HBD 1, PSA 73.5, QED 0.48
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: GQIFFTJZIMXDOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.41, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): OC(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: XJVTVQBVIHSXNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1CC1CN1CCC(COc2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: GCFAJFDBHHKGFA-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 277.38, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1(CN2CCC(COc3ccc(F)cc3)CC2)CC1(Cl)Cl.O=C(O)/C=C/C(=O)O
InChIKey: OMFSDFXHXQENGS-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 346.27, ALogP 4.5, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC
InChIKey: TVKDDIPFFFMLKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 483.53, ALogP 1.97, HBA 10, HBD 1, PSA 121.5, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JJCZVGWEJHEXPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.44, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc2nc(N(C)Cc3ccccc3)nc(N)c2cc1OC
InChIKey: VHFBRYIVMQCGQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 2.87, HBA 6, HBD 1, PSA 73.5, QED 0.78
Compound (SMILES): CN(C)c1cccc(OCC2CCN(CC3CC3)CC2)c1.O
InChIKey: APSAKPVVAQGPPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 7326 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.44, ALogP 3.25, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MLWXUOVWRAMXFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: NHZJRACGGVBOLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay
Measurement: IC50 = 20140 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: NMGYSFGHNOFZJC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.39, ALogP 2.79, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccccc21
InChIKey: RBITWMPKBQYLBZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.35, ALogP 2.62, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Br)ccc3[nH]2)Cc2ccccc21
InChIKey: JTIMOOQRSDFUQB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.26, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.68, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3nc4ncccc4n4cccc34)CC2)cc1
InChIKey: LMTXWHZJQVZDNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CN1C(=O)c2c(Cc3ccccc3)n[nH]c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RIHFCTKWWUDXAQ-OCCSQVGLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): OCCN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1
InChIKey: UAAUMFKLNOFEDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.45, ALogP 2.87, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C
InChIKey: CRLRIFICOHQHTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: YVOOLDONOWRIEB-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.42, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): Cc1n[nH]c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: UNUPSQIVBSVJLB-SFYZADRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): CC(=O)CCC[N+](C)(C)C
InChIKey: UKCYTFTWLWVZSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 84722.74 nM (pChEMBL 4.070000171661377)
Descriptors: MW 144.24, ALogP 1.06, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(C)c1
InChIKey: XCKIZAMEEBGGQB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity towards rat Vasopressin V2 receptor after peroral administration of the compound
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.98, ALogP 5.96, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: AUJCIORXQAONNC-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 274.36, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)Cc2ccccc21
InChIKey: UXGBWTAKUZNVBG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.36, ALogP 2.49, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C
InChIKey: BEBKQEVGPRNSGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(CCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: CDMKFCYALGWSEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.45, ALogP 3.93, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIKey: YCNCIZWAGQTWBI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain
Measurement: Ki = 424.62 nM (pChEMBL 6.369999885559082)
Descriptors: MW 391.49, ALogP 4.01, HBA 3, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCc2ccccc21
InChIKey: HRRVJTJSCYCYMB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.84, ALogP 3.53, HBA 2, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C
InChIKey: BWTGOLYEGGOWMU-KFDGPNQLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.77, ALogP 6.94, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): C[N+](C)(C)c1cccc(O)c1
InChIKey: CSKWZSUBRGLJBC-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 972.75 nM (pChEMBL 6.010000228881836)
Descriptors: MW 152.22, ALogP 1.59, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-MRXNPFEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-INIZCTEOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibitory constant against Kynurenine 3-hydroxylase
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: WCBPBBFIAODRLI-AWUJJIRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 470.79, ALogP 7.02, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1
InChIKey: CUAUTGRQMYJPFC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 457.58, ALogP 4.94, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-INIZCTEOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-INIZCTEOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-MRXNPFEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): Fc1ccc(OCC2CCN(Cc3ccncc3)CC2)cc1.O
InChIKey: CICQXPNCOVIXEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 300.38, ALogP 3.51, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Fc1ccc(CN2CCC(COc3ccc(F)cc3)CC2)cc1
InChIKey: PYTWTUIMYMLYEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.38, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: MXBKZYGNMKXYQE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibitory constant against Kynurenine 3-hydroxylase
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human V1A receptor expressed in CHO cells membrane by microbeta scintillation counter analysis
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Fc1ccc(OCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: SNXVBAOOINCPOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4336 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.45, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NSLABBCHOFZJPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.4, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIKey: REHONNLQRWTIFF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): COc1ccc(CN2CCC(COc3ccc(F)cc3)CC2)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: LLGJQMHBZVQDNN-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.42, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O.c1ccc2c(OCC3CCN(CC4CC4)CC3)ccnc2c1
InChIKey: BGVKYMWAEFTFLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4847 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.41, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competitive binding affinity to human adenosine A2A receptor expressed in HEK293 cells after 60 mins by fluorescence polarization assay in presence of MRS5346
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): Fc1ccc(COCC2CCN(Cc3ccncc3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: WCBDCNJAWNQRQM-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.4, ALogP 3.65, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C[C@H](N)[C@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-CBAPKCEASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster cloned Alpha-1B adrenergic receptor mean;value ranges from( 6.4 -14)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UBXMUCYYUFQDSK-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.48, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@H](CF)C2
InChIKey: ZVBJVGBGWLUEOH-HNNXBMFYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-transferase expressed in Escherichia coli using [methyl-3H]-AdoMet
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: ZVBJVGBGWLUEOH-OAHLLOKOSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): N#Cc1ccc2c(c1)CN[C@H](CF)C2
InChIKey: UYOIEPOOLGXPIW-NSHDSACASA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): O.c1cc(OCC2CCN(CC3CC3)CC2)ccn1
InChIKey: FWARCKZCGVBRTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): O.c1ccc2cc(OCC3CCN(CC4CC4)CC3)ccc2c1
InChIKey: SWKWOPAFNKTWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 295.43, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1cccs1
InChIKey: MMUARDGDWOUDCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3717 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.45, ALogP 4.08, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCOC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MLENIGOKLYLUHG-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 309.45, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): N#Cc1ccc2c(c1)CN[C@@H](CF)C2
InChIKey: UYOIEPOOLGXPIW-LLVKDONJSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)CC3)nc(N)c2cc1OC
InChIKey: QNIFPINTTFMXRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 1.92, HBA 7, HBD 1, PSA 93.81, QED 0.88
Compound (SMILES): O=S(=O)(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: NEVJGJJRNMUIDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.11, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(CC1CCCCN1Cc1ccccc1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: KIYHKJNRNWHRNO-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3344 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.4, ALogP 4.45, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(CC1CCCN(Cc2ccccc2)C1)c1ccc(F)cc1
InChIKey: DIQOZLFXPKMDDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.4, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: LBRPERYKIZCGBR-HNQUOIGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.53, ALogP 6.48, HBA 3, HBD 0, PSA 25.61, QED 0.38
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: ZWWKUMNQCZDNEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.62, HBA 3, HBD 1, PSA 36.61, QED 0.91
Compound (SMILES): O.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: SAXAWKOXRQLNOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 3329 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.49, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cc2nc(N[C@H](C)Cc3ccc(OC)c(S(N)(=O)=O)c3)nc(N)c2cc1OC
InChIKey: QIIBGPIFAIVPTJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 1.93, HBA 9, HBD 3, PSA 151.68, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCC(c3ccccc3)c3ccccc3)nc(N)c2cc1OC
InChIKey: BLUONAREVSMXCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.89, HBA 6, HBD 1, PSA 73.5, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: QRUDUXILSDZJOY-URJXLLGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro binding affinity was determined against acetylcholinesterase from torpedo californica
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 490.78, ALogP 7.14, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): O=C(CC1CCCN(CC2CC2)C1)c1ccc(F)cc1
InChIKey: WUTBBDJCGXNAOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(=O)N[C@H]1CCN(c2cccc(OC)c2)C1
InChIKey: BDYQJTXTXBSBMC-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 262.35, ALogP 2.19, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: JNAKEKOTQGGNFU-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human MT2 melatonin receptor expressed in NIH3T3 cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 260.34, ALogP 1.73, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(-c4ccccc4)ccc3[nH]2)Cc2ccccc21
InChIKey: VEXJZPDEENFCNR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 4.15, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)Cc2ccccc21
InChIKey: IEKATFIOXMTGEF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against recombinant human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.36, ALogP 3.5, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: DGUCMTZXMJORQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCC2
InChIKey: DSKGHESLQPEDPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.93, ALogP 5.23, HBA 2, HBD 0, PSA 6.48, QED 0.7