lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RHULUTUVLVQPPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.49, ALogP 4.26, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
InChIKey: HQYHYQPZRRQLGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.4, ALogP 4.3, HBA 7, HBD 1, PSA 62.75, QED 0.46
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC/C=C/CN1CCCC1.Cl
InChIKey: DBEAKLVXASGQPF-FXRZFVDSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.37, ALogP 5.31, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): Cl.O=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: LNZFVODXWHLEOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.53, ALogP 1.66, HBA 6, HBD 0, PSA 69.64, QED 0.53
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: LXBDLRGXKGFXNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.52, ALogP 1.43, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1.Cl
InChIKey: GCJDQSYJRBPDET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.57, ALogP 2.65, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): Cl.O=C1C2C3CCC(C4CCC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: XRKZPYDMRYQFDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 423.56, ALogP 2.05, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CBZFAKSEWNVXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.55, ALogP 1.82, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: LZVRYBUYCCQWIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 441.58, ALogP 2.61, HBA 5, HBD 1, PSA 76.2, QED 0.5
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1.Cl
InChIKey: YJXRBQIKJUJCPY-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from rat hippocampus using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): Cl.Oc1ccc2c(n1)CCCC2NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WQXJVUFLADWLEX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.62, ALogP 5.85, HBA 5, HBD 3, PSA 70.07, QED 0.36
Compound (SMILES): Cl.Cl.Oc1ccc2c(n1)CCCC2NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LVVOZGYCWQLABL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.57, ALogP 5.07, HBA 5, HBD 3, PSA 70.07, QED 0.47
Compound (SMILES): Cl.Oc1ccc2c(n1)CCCC2NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BOCIQGBCUUQETI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.65, ALogP 6.24, HBA 5, HBD 3, PSA 70.07, QED 0.31
Compound (SMILES): Cl.Cl.Oc1ccc2c(n1)CCCC2NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FOWSVWWSKDDQAV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.6, ALogP 5.46, HBA 5, HBD 3, PSA 70.07, QED 0.41
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1
InChIKey: POOQAGFAYZUAOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.58, ALogP 5.35, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): Cl.Cl.c1ccc(CN2CCC(CCSc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: MDGBXTAKWCZGIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.57, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.5
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCOc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: WABAAQAPHZMSKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.5, ALogP 4.82, HBA 4, HBD 0, PSA 38.25, QED 0.59
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1
InChIKey: JZBGBQHRSNYTDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.54, ALogP 5.5, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1
InChIKey: MPBJAGZLMDNYFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.55, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C1CCNC(Cc3cccc4ccccc34)C1N2.Cl
InChIKey: GDESTFXCFABOLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 328.46, ALogP 4.63, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1.Cl
InChIKey: HSPRASOZRZDELU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 lck
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: DVSVOPOYSZEXNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Br)c1.Cl
InChIKey: SXQCWWVVSMGKFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.29, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1.Cl
InChIKey: PBTFITSGSNXSRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)c1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: AHWOGYRBIHZHFY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.48, ALogP 3.34, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(N)cc1.Cl
InChIKey: FTAYIJLTOUDYSD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 279.41, ALogP 1.79, HBA 4, HBD 1, PSA 49.57, QED 0.84
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1.Cl
InChIKey: GXQFIEXOTQMHET-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 264.39, ALogP 2.21, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Br)cc1.Cl
InChIKey: FKLBTMNLRHQMRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.29, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: ONMYNUQVPKBNPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 278.42, ALogP 2.52, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1.Cl
InChIKey: BMMXKEZIZIATHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: GIJJWIWNUCMCCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.39, ALogP 2.12, HBA 5, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): COc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl
InChIKey: LYHKFHSQGGJTLI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl
InChIKey: SWEICBQWLGLZIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.42, ALogP 2.52, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: NYZARMMYRVLGPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.39, ALogP 2.12, HBA 5, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): Cl.Cl.Nc1nc(C2=CCCN(CCc3ccccc3)C2)cs1
InChIKey: PHCRKMVMTPMTTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 285.42, ALogP 3.06, HBA 4, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): CC(C)CCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: LNTVCBJVEDBSTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.4, ALogP 2.86, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: LMARFCXYJMMYFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 5328 nM (pChEMBL 5.269999980926514)
Descriptors: MW 265.43, ALogP 3.39, HBA 4, HBD 1, PSA 42.15, QED 0.8
Compound (SMILES): CCCCCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: TZTBOHNYECDPSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.45, ALogP 3.78, HBA 4, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: QPSBFCCEKIEHGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.37, ALogP 2.61, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NCBSFAILDALBSR-GAFHZLTCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 794.05, ALogP 2.54, HBA 10, HBD 7, PSA 220.77, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NGWUKBKSRCRGHG-HUNZMEKXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.03, ALogP 2.47, HBA 10, HBD 8, PSA 243.55, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: FRPMNICJIRAIAJ-GQOPQNLNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 766, ALogP 2.08, HBA 10, HBD 8, PSA 243.55, QED 0.09
Compound (SMILES): Cl.O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: IPRJDKMLMDPMBH-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor by use of [3H]8-OH-DPAT in male rat
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.44, ALogP 2.96, HBA 5, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1.Cl.O
InChIKey: PJIDVFZQECZKOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 500.63, ALogP 1.62, HBA 6, HBD 3, PSA 124, QED 0.41
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CNCCCCCCNCCSSCCNCCCCCCNCc4cccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)c4)c3)nc(N)c2cc1OC.Cl
InChIKey: JTGIGLMHHVHYHJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCNCCSSCCNCCCCCCNCc3ccccc3C(=O)N(C)CCCCCCN(C)c3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC.Cl
InChIKey: MBLFCMOZLVTRNN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CNCCCCCCNCCSSCCNCCCCCCNCc4ccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)cc4)cc3)nc(N)c2cc1OC.Cl
InChIKey: YMWOPVZIPSLTGP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1277.81
Compound (SMILES): COc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1.Cl
InChIKey: IJCMSHYWSDEGTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.45, ALogP 4.42, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CSc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1.Cl
InChIKey: BOJJBWCFLJUHLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.52, ALogP 5.14, HBA 5, HBD 0, PSA 47.26, QED 0.3
Compound (SMILES): Cl.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ncccn3)CC2)cc1
InChIKey: YVTLZZCENFIJKX-GBNZRNLASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 294.4, ALogP 2.4, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): Cl.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccn3)CC2)cc1
InChIKey: QWRKEBNZXSGCAZ-JAXOOIEVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
InChIKey: KJGXSMZHYBXPIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cl.c1ccc(C(OCCN2CCC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: FUVLLNBBAOQOIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.48, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BDTAKUVKDFYPOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 490.64, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.Cl
InChIKey: RCTFZAMYKGBOOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.49, ALogP 4.24, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): Cl.c1ccc(CCCN2C3CCC2CN(CCOC(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: QDRRSXILZLLSMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 454.66, ALogP 5.96, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)CC2.Cl
InChIKey: OZQBZVPJNWRAPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 350.51, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)ccc2n1.Cl
InChIKey: INHZFMSUPZINSF-XJECQEBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variant
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 756.97, ALogP 3.27, HBA 9, HBD 4, PSA 155.41, QED 0.17
Compound (SMILES): COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12.Cl
InChIKey: BSZAYAHSZXNOJI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CNNC.Cl.Cl
InChIKey: WLDRFJDGKMTPPV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 60.1, ALogP -0.66, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Assay: Incubations were conducted in 96 well microtiter plates based on a method described by BD Biosciences. To the first well in each row, a NADPH regenerating system and test compound was added. In the second well and all remaining wells, NADPH regenerating system and acetonitrile (final concentration of 2%) was added. The final assay concentration of the NADPH regenerating system was 8.2 uM NADP+, 0.41 mM glucose-6-phosphate, 0.41 mM magnesium chloride hexahydrate and 0.4 U/ml glucose-6-phosphate dehydrogenase and 0.01 mg/mL control insect cell membrane protein. The test compound solution was serially diluted 1:3 through the eighth wells.The final concentration of the test compounds were in the range 100 uM to 45.7 nM in the eight rows. Wells 9 and 10 contained no test compound (only NADPH regenerating system and enzyme/substrate mix) and wells 11 and 12 were used as controls for background fluorescence (enzyme and substrate were added after the reaction was terminated). The plate was then pre-incubated at 37° C. for 10 min, and the reaction was initiated by the addition of pre-warmed enzyme/substrate mix. The assay concentration of the enzyme/substrate mix was 100 mM potassium phosphate, pH 7.4, 1.5 pmol recombinant human P450 CYP2D6 and 1.5 uM of the fluorescent substrate 3-[2-(N,N diethyl-N-methylamino)ethyl]-7-methoxy-4-methylcounnarin (AMMC). The assay was conducted in duplicate in a final volume of 200 uL per well. Reactions were terminated after 30 min by addition of a 4:1, acetonitrile:0.5 M Tris base solution. Quinidine was used as positive control, 0.5 uM as highest concentration. Fluorescence per well was measured using a fluorescence plate reader (excitation: 390 nm, emission: 460 nm).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.42, ALogP 6.14, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21921 nM (pChEMBL 4.659999847412109)
Descriptors: MW 348.51, ALogP 3.48, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
InChIKey: TYYBFXNZMFNZJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1268.88
Compound (SMILES): Nc1cc(-c2cccnc2)c[nH]c1=O
InChIKey: LHWAVCJDVQZDFB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(=O)NCCCS(=O)(=O)O
InChIKey: AFCGFAGUEYAMAO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.21, ALogP -0.6, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 27509.3 nM (pChEMBL 4.559999942779541)
Descriptors: MW 472.45, ALogP 2.01, HBA 6, HBD 4, PSA 141.36, QED 0.46
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PPXLVGBVOZLEIW-ITQXDASVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1322.5
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChIKey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.81, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: WPVFJKSGQUFQAP-GKAPJAKFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP -1.44, HBA 10, HBD 4, PSA 171.37, QED 0.41
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1
InChIKey: WXFIGDLSSYIKKV-RCOVLWMOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
InChIKey: IOYZYMQFUSNATM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.82, ALogP 8.05, HBA 4, HBD 0, PSA 38.25, QED 0.12
Compound (SMILES): NCCc1cc[nH]n1
InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.5, ALogP 2.85, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1311.47
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIKey: ANGKOCUUWGHLCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 318.44, ALogP 2.46, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
InChIKey: SKYSRIRYMSLOIN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 2.18, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.42, ALogP 4.36, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): CCOP(=O)(OCC)SCC[N+](C)(C)C
InChIKey: BJOLKYGKSZKIGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.33, ALogP 2.61, HBA 4, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.32, ALogP 2.71, HBA 6, HBD 4, PSA 148.65, QED 0.56
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIKey: HDZAQYPYABGTCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 513.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.75, ALogP 8.24, HBA 0, HBD 0, PSA 0, QED 0.16
Compound (SMILES): CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
InChIKey: NPRHVSBSZMAEIN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.53, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 3.56, HBA 5, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AAXVEMMRQDVLJB-BULBTXNYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.46, ALogP 1.87, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WXURHACBFYSXBI-GQKYHHCASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.46, ALogP 1.84, HBA 5, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3)c2[nH]1
InChIKey: CQCAEOCIDCCJDQ-RQJHMYQMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.2, ALogP 0.16, HBA 11, HBD 6, PSA 249.41, QED 0.21
Compound (SMILES): CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OGSBUKJUDHAQEA-WMCAAGNKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 477.48, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.56, ALogP 3.52, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): NC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.2, ALogP 0.7, HBA 4, HBD 1, PSA 73.8, QED 0.85
Compound (SMILES): O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIKey: YWGDOWXRIALTES-NRFANRHFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 4.17, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.59, ALogP 5.38, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]
InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIKey: DTGLZDAWLRGWQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.45, ALogP 3.89, HBA 5, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChIKey: KWTWDQCKEHXFFR-SMDDNHRTSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 21890 nM (pChEMBL 4.659999847412109)
Descriptors: MW 221.34, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCQLHJZYVOQKHU-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.16, ALogP -1.03, HBA 3, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCCOC(=O)CCC(=O)CN
InChIKey: RYQOILLJDKPETL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.29, ALogP 1.42, HBA 4, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18