lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CCCN(CCC)[C@@H]1C[C@@H]1c1cccc(O)c1
InChIKey: RZFHBGUXFBYYQG-CTHHTMFSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RYRBRTQYUDVOMF-KHLLBTIYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.54, ALogP 2.32, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFTIBHHCOBAYEB-XGEBEWACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.02, ALogP 4.12, HBA 3, HBD 2, PSA 47.61, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCOC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: XBZNZNBLRDKFIG-VSXUDAEQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.57, ALogP 3.97, HBA 5, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCOC(=O)C23CC4C[C@@H](C[C@H]2C4)C3)CC1.Cl.Cl
InChIKey: CSABIQISUOFTAA-IBWHFEGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.55, ALogP 3.58, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GBQAEKMEPVGSIF-QGGJMNNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.51, ALogP 1.93, HBA 5, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HYRMQCCWFUHQOT-GLTCIJQKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COC(=O)c1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1.Cl
InChIKey: BUVOFZMFTXIKLS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl
InChIKey: ADBCHIJWHGZLQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 6.02-21.4
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): C#CCNC1CCc2cccc(OC(=O)N(C)CCC)c21.Cl
InChIKey: PYRCBABGEROOBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 33.2-96.7
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: LQDBGHYROGIESU-XGEBEWACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.56, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCOC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: UXWQUHZWXKNGMW-XGEBEWACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.55, ALogP 3.58, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C3CCCCC3)cc21.Cl
InChIKey: LCEVMKNVTLDOCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 13.6-198
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.44, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)c3ccccc3)cc21.Cl
InChIKey: FREDUEWCEJZKCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.54-0.56
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.39, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(N)CC3)cc1.Cl
InChIKey: OWAIJZCKBXNKMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.28-0.32
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.37, ALogP 3.28, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)NCCC)cc21.Cl
InChIKey: FUSHWFYWYLCNBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.85-3.26
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.35, ALogP 2.4, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2cccc3cccnc23)cc1
InChIKey: NDYCBIDEOLYARQ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.33, ALogP 2.76, HBA 4, HBD 3, PSA 101.09, QED 0.3
Compound (SMILES): CCCCCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: IPKUVOPJWHTCMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.49-0.58
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.41, ALogP 3.64, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): Cl.O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccncc1
InChIKey: SAGVRNODIMQOIZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.18, ALogP 2.13, HBA 6, HBD 3, PSA 108.23, QED 0.65
Compound (SMILES): Cl.O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CEERLPXZUPRHAR-DKWPASSDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.98, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: FFNINBMZPWQKFE-GRWWMUSUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN(C)C)c2ccccc2)c(C)c1.Cl
InChIKey: PBPZAEYGFWGLBT-VKLKMBQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 297.44, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN(CCC)C1Cc2c(O)cccc2CC1(C)C.Cl
InChIKey: HTZPTYGNZPFJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.44, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)C)c21.Cl
InChIKey: OKHNWMOBQNCDRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 3.6-18.5
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCCCCC)cc21.Cl
InChIKey: XJQCBNOXHNBGOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 7.81-39.2
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.46, ALogP 3.91, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2ccccc2C(N)=O)cc1
InChIKey: ZJYRGWQQQOOTIT-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.3, ALogP 1.31, HBA 4, HBD 4, PSA 131.29, QED 0.29
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 8.99-49.4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: DJUDFTVUJOFUMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.45-1.8
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): C#CCN(CC)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: KSDIFWBFFRGOON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 8.6-49.9
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C#CCN(C)C1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: LGMVVHCJMBFTRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 3.7-8.5
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(CC)C3CCCCC3)cc21.Cl
InChIKey: QQWSALGVNNGNET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 6.9-40.6
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 340.47, ALogP 4.05, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cl.N#Cc1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1
InChIKey: KHBBIUQIUGXCAH-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.29, ALogP 2.08, HBA 4, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)NCC)cc21.Cl
InChIKey: UBHBHRWWWMTNKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 4.50-28.6
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 258.32, ALogP 2, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: SLPVWBPLZLIYON-KHLLBTIYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.56, ALogP 2.26, HBA 5, HBD 2, PSA 73.39, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2c(O)cccc2C[C@@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-MELYUZJYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1.Cl.Cl
InChIKey: YKXOQPLOEMGVTK-HNNMJORXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 439.64, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): C[C@@]12C[C@@H]3C[C@@H](CC(CC(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)(C3)C1)C2.Cl.Cl
InChIKey: FIBQDWCMMZGLJK-XOTXDLFMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.04, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Br.CCCN(CCC)[C@@H]1Cc2c(O)cccc2C[C@H]1C
InChIKey: OMGYZMRQMBFFAT-OALZAMAHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1C.Cl
InChIKey: VEIZGNXHIQVBNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cccc2sc3c(Nc4cccc(Br)c4)ncnc3c12.Cl
InChIKey: QAKDGUZHVUORMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCOC(=O)C23CC4C[C@@H](C[C@H]2C4)C3)CC1.Cl
InChIKey: WYAUYBMVUBGWTK-PMGJPFIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 384.52, ALogP 3.19, HBA 5, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): C[C@H](CN1CCN(Cc2ccccc2)CC1)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3.Cl.Cl
InChIKey: RPIDGQWWWMUWMG-WUZGCTGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.59, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: NEIUIRQYNRIZHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.27-1.80
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 234.3, ALogP 2.13, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N(C)CCN(C)C)cc1.Cl
InChIKey: VBVBBGDYNGDYNE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6800 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CN(C)CCNc1[nH]cnc2c3ccccc3nc1-2.Cl
InChIKey: WTFGCAAUMPWMLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.04, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): CCCN1CCC[C@H]2c3c(O)cccc3CC[C@@H]21.Cl
InChIKey: GLMIDQMUGFEEIL-DFQHDRSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: MQKXGGMYMBXIPI-VSXUDAEQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.59, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): Cl.Cl.O=C(NCCN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: KTAOLGKFYLVZCR-ZBZLGQAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.56, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: QIWKNGJLQDONON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.008-0.012
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 220.27, ALogP 1.69, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: UKNBHUJNNICJRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.64-7.91
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C)NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: BMJVZFOWZUOFDL-ZOLQHJFXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 411.59, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cl.Cl.O=C(NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XHGFOJNUBMRVGG-GLTCIJQKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.98, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CC)cc21.Cl
InChIKey: GOJINLQFZXVZBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 11.3-56.8
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 306.79, ALogP 3, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)CCC)c21.Cl
InChIKey: KZSDOPYOAMFXQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 57-89
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN(C(=O)Oc1ccc2c(c1)C(N)CC2)C1CCCCC1.Cl
InChIKey: XKADXQYYSRZKHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.85-6.01
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 3.4, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCC2N.Cl
InChIKey: LHKTUECQEKZUMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.025-0.027
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CCC2N(C)C.Cl
InChIKey: QWRUWNISYCRYTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.012-0.014
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 248.33, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C#CCNC1CCc2cccc(OC(=O)N(C)CC)c21.Cl
InChIKey: BDDIXZPYEJMWJG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.25-0.40
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 11.9-128
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C=CCN1CCC(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.Cl
InChIKey: ULJZAVSNROJPPQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6300 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 420.6, ALogP 5.21, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: APSIZDLAGCFKAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.99-1.20
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 234.3, ALogP 1.95, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCNCC2)cc1.Cl
InChIKey: ROFRXQJPOXGPMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6300 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 380.53, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1OC.Cl
InChIKey: URZKZRZOWXQTPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.3, ALogP 5.37, HBA 6, HBD 1, PSA 56.27, QED 0.49
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 6.4-45.9
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)c1.Cl
InChIKey: DFVLCZQSRVFFIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.38, ALogP 4.8, HBA 6, HBD 1, PSA 80.95, QED 0.43
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIKey: XXRGBDDQCNGKMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.35, ALogP 4.5, HBA 6, HBD 1, PSA 80.95, QED 0.44
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: OBJOCCOUZQFEIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.89-2.50
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: LACYBCWKHNJXQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 14.8-44.9
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 248.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(NC)CC2.Cl
InChIKey: MTTYOPNTPQCISQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 28.1-58.3
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 248.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)Cc3ccccc3)cc21.Cl
InChIKey: OQTOPOPZSHSRIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.28-3.30
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 3.53, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCNC1CCc2ccc(OC(=S)N(C)C)cc21.Cl
InChIKey: BGBLPPSSJJEFOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 77-123
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 274.39, ALogP 2.12, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccccc3)CC2)c2cccc(OC)c2)cc1.Cl
InChIKey: TVTODFTXGZIRBB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6300 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 6.28, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21.Cl
InChIKey: DVWOVFDIXYNOAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.76-1.05
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.42, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21.Cl
InChIKey: NXAJFWVGZPIURS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.045-0.057
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21.Cl
InChIKey: CDZUNFCAESJYKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 12.0-19.1
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: XJUGEMNRANTYLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 7.33-61.5
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 220.27, ALogP 1.74, HBA 3, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): CCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl
InChIKey: PYRRQBIAGOEYIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.5-10.2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.33, ALogP 2.47, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C(N(C)C)CC2.Cl
InChIKey: ZIGVRPWBTMSWJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.66-3.14
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 248.33, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(OC)c2)cc1.Cl
InChIKey: ISXFRDQPBYXCOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6300 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Br.Br.N=c1n(CC(=O)N/N=C/c2ccc(/C=N/NC(=O)Cn3c(=N)n(Cc4ccccc4)c4ccccc43)cc2)c2ccccc2n1Cc1ccccc1
InChIKey: WNIJLLVFGCTWSF-BFXKTXQHSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of bifunctional enzyme HPr kinase/phosphatase from Bacillus subtilis at pH 7.0 and hill coefficient of 1.4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 688.8, ALogP 4.56, HBA 10, HBD 4, PSA 150.34, QED 0.11
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: CSLCPXXCBUXYHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 401.25, ALogP 5.26, HBA 6, HBD 1, PSA 80.95, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1.Cl
InChIKey: XBKJOTXJLSOLKU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 5600 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): Cl.c1ccc(Nc2[nH]cnc3c4ccccc4nc2-3)cc1
InChIKey: MXBQDVYFYPCPIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 260.3, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.Cl
InChIKey: VKARYMJROMJETB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro radioligand binding assay, for inhibition of [3H]-DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 in rat brain membranes at highest concentration of 6600 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cl.Cn1c2ccccc2c2ncnc(Nc3cccc(Br)c3)c21
InChIKey: VWTMQPAMTJLYMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 353.22, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNS(C)(=O)=O)c3Cl)cccn2c1Br.Cl
InChIKey: XWBQWXVZEAJOHQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.26, ALogP 3.8, HBA 6, HBD 1, PSA 93.01, QED 0.48
Compound (SMILES): CCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: XODDYIQNUWHQFP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.23, ALogP 4.78, HBA 5, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc2ccccc2c1
InChIKey: MFZAKRPMEJALDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: ZNIFSRGNXRYGHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): Cl.O=C(O)[C@H](CCc1ccccc1)NC1Cc2ccccc2C2COC[C@H](C(=O)O)N2C1=O
InChIKey: XGCYTZNWVSQUKT-GJNONSHZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory concentration against rabbit lung Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 438.48, ALogP 1.64, HBA 5, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: AMAXGEVFOHCGDB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.92, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: SDWUREGRFOKTHG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.37, ALogP 6.28, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CC(C)=NOCC(O)CNC(C)(C)C.Cl
InChIKey: PPJDSYCHFAYKTE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CC(/C=C/c1ccccc1)=N\OCC(O)CNC(C)C.Cl
InChIKey: VSFUNJBJSGSSLA-FUUKXENFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 276.38, ALogP 2.45, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): CCCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: QDPNOAMWSYBJMM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 557.28, ALogP 4.96, HBA 5, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): CCCCc1cccc(N2C3CCC2CC(OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: FWMDMGIAKJFBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Cl.Cl.O=C(NCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: HPVJWXIFHAABIZ-UOWCAZHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 704.92, ALogP 4.19, HBA 6, HBD 6, PSA 136.72, QED 0.17
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)c1
InChIKey: HCKGHYNBTLDLRR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.98, ALogP 6.64, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: HIXXLSPXBXVOJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 556.29, ALogP 5.56, HBA 5, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccccc1)c1cccc(Cl)c1)C2.Cl
InChIKey: HSVAOOXUXBYQSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.92, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: CJEMQNOWFJVFMI-NWJKDXGISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 775.05, ALogP 6.14, HBA 6, HBD 6, PSA 136.72, QED 0.11
Compound (SMILES): Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: MYUBYOVCLMEAOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)NOCC(O)CNC(C)(C)C.Cl.Cl
InChIKey: UDSUWZHBOAEBNR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 204.31, ALogP 0.66, HBA 4, HBD 3, PSA 53.52, QED 0.56
Compound (SMILES): CC(C)(C)NCC(O)CNC(C)(C)C.Cl.Cl
InChIKey: VVFFSPCPYOYJDS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 202.34, ALogP 1.12, HBA 3, HBD 3, PSA 44.29, QED 0.64
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIKey: BEAHEILVIXIISI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in vitro in rat brain using [3H]WIN-35428 s radioligand
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 417.98, ALogP 6.64, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1.Cl
InChIKey: CPNIKUNDYPRWOA-DWBMBBFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.53, ALogP 3.69, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C.Cl
InChIKey: GANROEBUOYHRNP-JCVJZEPNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 608.77, ALogP 4.01, HBA 6, HBD 3, PSA 130.83, QED 0.25
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)CN.Cl
InChIKey: LLETWKYTTCCVIU-ADROGNPTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 596.76, ALogP 3.46, HBA 6, HBD 5, PSA 142.78, QED 0.19
Compound (SMILES): CN(C(=O)C(c1ccccc1)C1CCCCC1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: LAUDYDUXWWUXMM-WPODREQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum by [3H]- 69593 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.6, ALogP 4.62, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/N=C/N(C)c4ccccc4)cccc3nc2-1.Cl
InChIKey: ZNHZLNYYPUZQJQ-GNXAAZEWSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Compound was tested in vitro for inhibition of topoisomerase I.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.52, ALogP 3.88, HBA 7, HBD 1, PSA 97.02, QED 0.24
Compound (SMILES): CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1.Cl
InChIKey: XPDHGJYTXAZJOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 301.43, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.77