lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.COc1ccc2[nH]c(SC3Cc4cc(Cl)ccc4/C3=N\N=C(N)N)nc2c1.Cl
InChIKey: NMPVIEFEJKCKKZ-OAITZSNASA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 400.9, ALogP 2.92, HBA 5, HBD 3, PSA 114.67, QED 0.35
Compound (SMILES): Br.Br.N=C(NCc1ccc(F)cc1)SCCCc1c[nH]cn1
InChIKey: TVBONMOGNKFZQC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.38, ALogP 2.94, HBA 3, HBD 3, PSA 64.56, QED 0.44
Compound (SMILES): Br.Br.Cc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: CGADIMGDNBACAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 288.42, ALogP 3.11, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.N=C(NCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: JGDCHNPMXKWZJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.42, ALogP 2.84, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: FDXFSPYYVIFKIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 302.45, ALogP 3.23, HBA 3, HBD 3, PSA 64.56, QED 0.4
Compound (SMILES): Br.Br.N=C(NCc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1
InChIKey: RZRRLPLELFBMKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 343.28, ALogP 4.11, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.On1ncc(C2CCNCC2)c1-c1ccccc1
InChIKey: JTCHNWDBLCELGZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 243.31, ALogP 2.25, HBA 4, HBD 2, PSA 50.08, QED 0.8
Compound (SMILES): Br.Cc1nn(O)cc1C1CCNCC1
InChIKey: WNEXWESHBVIFBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 181.24, ALogP 0.9, HBA 4, HBD 2, PSA 50.08, QED 0.63
Compound (SMILES): Br.On1cc(C2CCNCC2)c(-c2ccccc2)n1
InChIKey: NBBVQDBPDTYLPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 243.31, ALogP 2.25, HBA 4, HBD 2, PSA 50.08, QED 0.8
Compound (SMILES): Br.Cc1ccc(-c2nn(O)cc2C2CCNCC2)cc1
InChIKey: FLRVTJMQXHGWDR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.34, ALogP 2.56, HBA 4, HBD 2, PSA 50.08, QED 0.81
Compound (SMILES): Br.On1cc(C2CCNCC2)c(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: DHXNOWKNPYIRAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Br.On1cc(C2CCNCC2)c(Cc2ccc3ccccc3c2)n1
InChIKey: QIDCKOVEAIESPJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.4, ALogP 3.33, HBA 4, HBD 2, PSA 50.08, QED 0.73
Compound (SMILES): C[N+]12CCc3ccccc3C1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5C43)cc1CC2.[Br-].[Br-]
InChIKey: XWGBVWQVAZNSJR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 572.79, ALogP 6.83, HBA 2, HBD 0, PSA 18.46, QED 0.19
Compound (SMILES): C=CC1C[N+]2(c3ccccc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.[Cl-]
InChIKey: MSBTWKFGWFLEEU-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.49
Compound (SMILES): OCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: QVSKPIGZZAQTRK-LAVWIQNCSA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by mixed mechanism
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 798.95, ALogP 4.44, HBA 6, HBD 6, PSA 153.8, QED 0.1
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCBr)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(=O)NCCBr)c4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-]
InChIKey: PMFKTLLIEKQTFC-HTMHXADGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by mixed mechanism
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 946.75, ALogP 9.22, HBA 4, HBD 4, PSA 123.32, QED 0.08
Compound (SMILES): CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4ccc([nH]4)c(-c4cc[n+](CC)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: MLDQRJPBMJMNQT-ZEZVWJHESA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Apparent telomerase inhibition by G-quadruplex mechanism
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 734.95, ALogP 8.55, HBA 2, HBD 2, PSA 72.88, QED 0.15
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: WOIHACHAZHAFRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(C)n(c23)C1.Cl.Cl
InChIKey: OGXNBBULKYITMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]raclopride from Dopamine receptor D2 in rat striatal homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.41, ALogP 3.39, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): Cl.NC1Cc2cccc3nc(O)n(c23)C1
InChIKey: OEUUMGGDPSRRKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.22, ALogP 0.63, HBA 4, HBD 2, PSA 64.07, QED 0.64
Compound (SMILES): C=CCNC1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: LGSFRIPRRBZYSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 229.28, ALogP 1.44, HBA 4, HBD 2, PSA 50.08, QED 0.78
Compound (SMILES): CN(C)C1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: BXKUFTKJISCDEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.23, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): Cl.Oc1nc2cccc3c2n1CC(NCC1CC1)C3
InChIKey: GBXBVPRPBHHPIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 3996 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.31, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.86
Compound (SMILES): CCCNC1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: NFIZFYLBFFIDLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): CCCN(CCC)C1Cc2cccc3[nH]c(=O)c(=O)n(c23)C1.Cl
InChIKey: UEHGFOQFOPGJKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.39, ALogP 1.74, HBA 4, HBD 1, PSA 58.1, QED 0.86
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(CC(=O)N3)C1.Cl
InChIKey: BHWYQYMBWCCZKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)OC3.Cl
InChIKey: WDOATQQCPXEHIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 288.39, ALogP 3.19, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CSCC/N=C/NCCSCc2ccc(CN(C)C)o2)o1.Cl
InChIKey: MEWZMSJWRBPPCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.66, ALogP 3.78, HBA 7, HBD 1, PSA 57.15, QED 0.26
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3
InChIKey: BROITKXZARYVJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cl.O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3
InChIKey: OSFPCPAATVXBBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5)C(=O)O.Cl
InChIKey: YEMGWUWVHFMPRI-LFESUDCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 619.72, ALogP 2.06, HBA 8, HBD 6, PSA 172.82, QED 0.23
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2/C(=N\NC(N)=O)CC[C@@]3(O)C1C5.Cl
InChIKey: QIYGMMZVSGQNFS-XVSNUZMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 358.4, ALogP 0.2, HBA 6, HBD 4, PSA 120.41, QED 0.53
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5)C(=O)O.Cl
InChIKey: HTCKLYYCORSVSX-ADWXUYGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 659.78, ALogP 2.84, HBA 8, HBD 6, PSA 172.82, QED 0.2
Compound (SMILES): Cl.N=C(N)c1ccc(NCCCCCNc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: LKQRCKXSCOAJPB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.49, ALogP 2.11, HBA 6, HBD 8, PSA 175.84, QED 0.14
Compound (SMILES): COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RHULUTUVLVQPPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.37, ALogP 5.31, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): C=CCN1CC[C@H]2Cc3cccc(OC)c3C[C@@H]21.Cl
InChIKey: HTKKZUIAIKNEGJ-SLHAJLBXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cl.O=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BYBIGGFVAKBLSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.56, ALogP 3.88, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): Cl.O=C1C2C3CCC(C4CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: LNZFVODXWHLEOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.53, ALogP 1.66, HBA 6, HBD 0, PSA 69.64, QED 0.53
Compound (SMILES): C=C=CCNCCCNCCCCCCCCNCCCNCC=C=C.Cl.Cl.Cl.Cl
InChIKey: DWNWYIXGTGXXKC-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C0L6
Assay: Tested for in vitro binding affinity against polyamine oxidase after intraperitoneal administration in the rat liver
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.61, ALogP 3.15, HBA 4, HBD 4, PSA 48.12, QED 0.19
Compound (SMILES): Cl.O=C1N(CCCCN2CCN(c3cnccn3)CC2)C(=O)C23C4C=CC(C4)C12C1C=CC3C1
InChIKey: YDILDHTWOKOZMZ-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.57, ALogP 2.13, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: LXBDLRGXKGFXNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.52, ALogP 1.43, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): Cl.O=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CQKWQRYOTRIOAD-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.53, ALogP 1.97, HBA 6, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1.Cl
InChIKey: GCJDQSYJRBPDET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.57, ALogP 2.65, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZGGZHRUGWVJWDP-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.54, ALogP 3.66, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cnccn2)CC1
InChIKey: SXJBHDFGSGZXTL-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.55, ALogP 1.82, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): Cl.O=C1C2C3CCC(C4CCC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: XRKZPYDMRYQFDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.55, ALogP 1.82, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): Cl.O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BKHQUZGHLLRTNA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.55, ALogP 3.83, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MJGKYMRYVHNZMG-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.57, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIKey: RULLUFJEKCEXEH-XGGJCEHPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.53, ALogP 2.45, HBA 7, HBD 4, PSA 129.65, QED 0.36
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(CN[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl
InChIKey: JDJSYZZSMSMJDU-MUCZFFFMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.55, ALogP 2.81, HBA 7, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Cl.O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23C4C=CC(C4)C12C1C=CC3C1
InChIKey: UIIIJMPKAHIUFF-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 445.57, ALogP 2.13, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): Cl.O=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QVYZEWDSANNWEL-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.57, ALogP 4.42, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIKey: OCJIBQYWZCDKLB-IZQJFRLESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B alpha
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 493.54, ALogP 3.23, HBA 7, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cl.O=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: DPQXIDFINZHDHS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.55, ALogP 2.19, HBA 6, HBD 0, PSA 69.64, QED 0.53
Compound (SMILES): Cl.O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23C4CCC(C4)C12C1CCC3C1
InChIKey: VNBYDRIRYKDZLE-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.6, ALogP 2.58, HBA 6, HBD 0, PSA 69.64, QED 0.49
Compound (SMILES): Cl.O=C1CC2(CCc3ccccc3C2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: MBSCHQOCFOXRGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.56, ALogP 2.31, HBA 6, HBD 0, PSA 69.64, QED 0.51
Compound (SMILES): Cl.O=C1CC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: RBAOZPDBCYNMAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 2.41, HBA 6, HBD 0, PSA 69.64, QED 0.51
Compound (SMILES): Cl.O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: GEVUBWBRPZCTGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 1.33, HBA 6, HBD 0, PSA 69.64, QED 0.43
Compound (SMILES): Cl.O=C1CC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: OQBVIDRAKBLZGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.53, ALogP 2.02, HBA 6, HBD 0, PSA 69.64, QED 0.53
Compound (SMILES): Cl.N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCc4ccccc43)C2=O)CC1
InChIKey: WCNFAXCBJGMTHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.58, ALogP 2.89, HBA 6, HBD 0, PSA 80.54, QED 0.49
Compound (SMILES): CSc1nc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)ncc1F.Cl
InChIKey: YEEBPZBTAKZRIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 2.54, HBA 7, HBD 0, PSA 69.64, QED 0.29
Compound (SMILES): Cl.N#Cc1cccnc1N1CCN(CCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIKey: JGWRNHIKSDBCGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.46, ALogP 2.06, HBA 8, HBD 0, PSA 123.68, QED 0.28
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](NC(CCc2ccccc2)C(=O)O)CS(=O)(=O)c2ccccc21
InChIKey: PJZBRZZYTAFRMH-UFUZRDLVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.48, ALogP 0.94, HBA 6, HBD 3, PSA 141.08, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)Cc1cc(C(C)(C)C)cc(I)c1O.Cl
InChIKey: RYXJGAIDIYGAKK-JCNFZFLDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 624.52, ALogP 4.25, HBA 6, HBD 3, PSA 116.17, QED 0.24
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)Cc1cc(C(C)(C)C)cc(I)c1O.Cl
InChIKey: PNFWFGNRQJLGKD-ZOEDVAEJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 596.46, ALogP 3.77, HBA 5, HBD 4, PSA 127.17, QED 0.29
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: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 441.58, ALogP 2.61, HBA 5, HBD 1, PSA 76.2, QED 0.5
Compound (SMILES): CC(CCCc1cccnc1)NC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1.Cl.Cl
InChIKey: TVTTULRVNSEUKI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 4.51, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): Cc1nccn1CCCCNC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1.Cl.Cl
InChIKey: VMZOCZYJIWPQIZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 3.69, HBA 6, HBD 1, PSA 81.29, QED 0.37
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCSCc4cccnc4)cn3c(=O)c2c1.Cl
InChIKey: HITYZOBRUGTDHX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.55, ALogP 4.03, HBA 6, HBD 1, PSA 76.36, QED 0.35
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCCCOc4cccnc4)cn3c(=O)c2c1.Cl.Cl
InChIKey: VKBJOXKPAZKKGX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.51, ALogP 3.96, HBA 6, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)N(C)CCCCc4cccnc4)cn3c(=O)c2c1.Cl
InChIKey: VPOBLHGEKMLKFR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.54, ALogP 4.46, HBA 5, HBD 0, PSA 67.57, QED 0.32
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1.Cl
InChIKey: YJXRBQIKJUJCPY-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): C/C(=N\N=C(N)N)c1cccc(C(=N)N)n1.Cl.Cl
InChIKey: UOLLCNHMKNZKLR-QFXPKLMUSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory activity against S- adenosylmethionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 219.25, ALogP -0.64, HBA 4, HBD 4, PSA 139.52, QED 0.3
Compound (SMILES): Cl.Cl.N=C(N)N/N=C1\CCc2c(C(=N)N)cccc21
InChIKey: UHEIPGJSFDAPIC-NENXIMLWSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory activity against S- adenosylmethionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.27, ALogP -0.11, HBA 3, HBD 4, PSA 126.63, QED 0.32
Compound (SMILES): C/C(=N\N=C(N)N)c1cc(C(=N)N)ccn1.Cl.Cl
InChIKey: ONEZJRYHDUILKI-QFXPKLMUSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory activity against S- adenosylmethionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 219.25, ALogP -0.64, HBA 4, HBD 4, PSA 139.52, QED 0.3
Compound (SMILES): Cc1ccc(O)c2[nH]c(-c3ccccc3)nc12.Cl
InChIKey: RYURWEKTUALVKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.0-1.5
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc(O)c2[nH]c(CCc3ccccc3)nc12.Cl
InChIKey: VTHMIWKEFGRMDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.3-2.8
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.32, ALogP 3.36, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3c(C)ccc(O)c3[nH]2)cc1.Cl
InChIKey: JOBUWJPXOLIHMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.4-3.2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.29, ALogP 3.25, HBA 3, HBD 2, PSA 58.14, QED 0.74
Compound (SMILES): COc1ccc(Cc2nc3c(C)ccc(O)c3[nH]2)cc1.Cl
InChIKey: CBZHEGBMQPSVPQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.7-2.6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.32, ALogP 3.18, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COc1cc(Cc2nc3c(C)ccc(O)c3[nH]2)cc(OC)c1OC.Cl
InChIKey: SBCVKQFNJBQAAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 7.5-11.8
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.37, ALogP 3.19, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COc1ccc(Cc2nc3c(C)ccc(O)c3[nH]2)cc1OC.Cl
InChIKey: VXLAJZLLUSZBMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 3.8-7.1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.34, ALogP 3.18, HBA 4, HBD 2, PSA 67.37, QED 0.78
Compound (SMILES): Cc1ccc(O)c2[nH]c(Cc3ccc(O)cc3)nc12.Cl
InChIKey: QCQPFDWDRYMVJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 4.9-11.6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.29, ALogP 2.87, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): Cc1ccc(O)c2[nH]c(-c3ccc(N(C)C)cc3)nc12.Cl
InChIKey: XCOLRWDACPOWLH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.0-1.7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.33, ALogP 3.31, HBA 3, HBD 2, PSA 52.15, QED 0.75
Compound (SMILES): Cc1ccc(O)c2[nH]c(Cc3cccc4ccccc34)nc12.Cl
InChIKey: BTEZXUBRFQBATH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.8-2.8
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.35, ALogP 4.32, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): Cc1ccc(O)c2[nH]c(-c3ccco3)nc12.Cl
InChIKey: VNDKUVSJZMERPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.8-5.7
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 214.22, ALogP 2.84, HBA 3, HBD 2, PSA 62.05, QED 0.65
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3nc(C)ccn23)cc1.Cl.Cl
InChIKey: QLQCMDPBKVSCHB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.57, ALogP 4.94, HBA 6, HBD 0, PSA 59.73, QED 0.29
Compound (SMILES): COc1ccccc1Cc1nc2c(C)ccc(O)c2[nH]1.Cl
InChIKey: NNJRGCPXDBHFIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 3.3-3.5
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.32, ALogP 3.18, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COc1cccc(Cc2nc3c(C)ccc(O)c3[nH]2)c1.Cl
InChIKey: OVMKCCKYPNICCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.0-2.4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.32, ALogP 3.18, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCOc1ccc(Cc2nc3c(C)ccc(O)c3[nH]2)cc1.Cl
InChIKey: CFHUMBLGDFYCJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 2.3-.8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.34, ALogP 3.57, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COc1ccc(Cc2nc3c(C)cc(C(C)(C)C)c(O)c3[nH]2)cc1.Cl
InChIKey: LMNHDNXLWVDKGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 0.9-4.0
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.42, ALogP 4.47, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1ccc(O)c2[nH]c(Cc3cccs3)nc12.Cl
InChIKey: ZUWGWTQOQQIQOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of RBL-1 5-lipoxygenase; Value ranges from 1.9-2.4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 244.32, ALogP 3.23, HBA 3, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3ncccn23)cc1.Cl.Cl
InChIKey: KJIAKRDSWHDTIL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.55, ALogP 4.63, HBA 6, HBD 0, PSA 59.73, QED 0.3
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3ccc(C)cc3n2)cc1.Cl
InChIKey: AHPYMBIFENIXCU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.59, ALogP 5.54, HBA 5, HBD 0, PSA 46.84, QED 0.27
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3cc(Br)ccc3n2)cc1.Cl.Cl
InChIKey: LGBXVVVSTLMSHH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.45, ALogP 6, HBA 5, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3ccc(Br)cn23)cc1.Cl
InChIKey: AUSOUFSINCIGIH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.45, ALogP 6, HBA 5, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3c(C)cccn23)cc1.Cl
InChIKey: HJPHXTBKKGRWKV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.59, ALogP 5.54, HBA 5, HBD 0, PSA 46.84, QED 0.27
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3nc(C)sc3n2)cc1.Cl.Cl
InChIKey: YPKMOOCVBJLJJG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.59, ALogP 5.44, HBA 6, HBD 0, PSA 42.66, QED 0.38
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(C(=O)c2cn3cccc(C)c3n2)cc1.Cl
InChIKey: MNRKREQHVDEVRL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.59, ALogP 5.54, HBA 5, HBD 0, PSA 46.84, QED 0.27
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3nccnc3n2)cc1.Cl.Cl
InChIKey: GEPOOMWRNDKKFC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.52, ALogP 4.46, HBA 6, HBD 0, PSA 55.55, QED 0.43
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3c(n2)sc2ccccc23)cc1.Cl.Cl
InChIKey: DABCJNXJJUJQIS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.64, ALogP 6.89, HBA 5, HBD 0, PSA 29.77, QED 0.23
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2nc3sccn3c2C)cc1.Cl.Cl
InChIKey: OAKZSXWOYAAVLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.6, ALogP 6.04, HBA 5, HBD 0, PSA 29.77, QED 0.35
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3ccsc3n2)cc1.Cl.Cl
InChIKey: VSJPAYBCOSLYJD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of [3H]nitrendipine binding to calcium channels in Rabbit cardiac muscle.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.58, ALogP 5.73, HBA 5, HBD 0, PSA 29.77, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(NCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: BMPBVARHWQIZQY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 581.63, ALogP 4.63, HBA 11, HBD 1, PSA 126.69, QED 0.23
Compound (SMILES): Cl.Oc1ccc2c(n1)CCCC2NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WQXJVUFLADWLEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory potency against acetylcholinesterase (AChE) of rat cortex homogenate with ethopropazine as BChE inhibitor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.6, ALogP 5.46, HBA 5, HBD 3, PSA 70.07, QED 0.41
Compound (SMILES): CCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.Cl
InChIKey: YUOUFAMWXFJLMC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.43, ALogP 3.2, HBA 7, HBD 3, PSA 129.57, QED 0.43
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3ccc(-c4ccc5ccccc5c4)nn3)CC2)cc1
InChIKey: JLLSTHGKFOFTTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.58, ALogP 6.01, HBA 4, HBD 1, PSA 41.05, QED 0.4
Compound (SMILES): Cl.Cl.FC(F)(F)c1cc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc(C(F)(F)F)c1
InChIKey: BJQZBEBYCJULNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 508.51, ALogP 6.9, HBA 4, HBD 1, PSA 41.05, QED 0.35
Compound (SMILES): Cl.Cl.O.O=C(CNc1ccc(-c2ccccc2)nn1)N1CCN(Cc2ccccc2)CC1
InChIKey: DUQWRGQQMDJWFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 387.49, ALogP 2.9, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): Cl.Cl.O.c1ccc(CC2CCN(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: KPQQUNZVDVMXGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.52, ALogP 4.51, HBA 4, HBD 1, PSA 41.05, QED 0.66