lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(OCCCOCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: SMFPLTCNUNUIOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfran from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 347.54, ALogP 5.04, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC1CN(C(=O)OCCC(C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1OC.O=C(O)C(=O)O
InChIKey: ADQQDYXCCLZLFW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.47, ALogP 1.05, HBA 6, HBD 1, PSA 98.14, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)c1.O=C(O)C(=O)O
InChIKey: UDVQYPCTYRPELN-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.44, ALogP 1.04, HBA 5, HBD 1, PSA 88.91, QED 0.72
Compound (SMILES): CCCCN1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O.O=C(O)C(=O)O
InChIKey: SAZSTFGNWYGUAR-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.43, ALogP 0.63, HBA 4, HBD 1, PSA 79.68, QED 0.67
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2)C1=O.O=C(O)C(=O)O
InChIKey: WFOHOMORNPFVLO-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.42, ALogP 1.03, HBA 4, HBD 1, PSA 79.68, QED 0.78
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2F)C1=O.O=C(O)C(=O)O
InChIKey: FGLALUBJKNGVJM-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 359.41, ALogP 1.17, HBA 4, HBD 1, PSA 79.68, QED 0.77
Compound (SMILES): COc1cc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: WLDYELPQOUGYOG-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.49, ALogP 1.06, HBA 7, HBD 1, PSA 107.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1.O=C(O)C(=O)O
InChIKey: UHYNOHODTRYAQG-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 355.44, ALogP 1.34, HBA 4, HBD 1, PSA 79.68, QED 0.78
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccc(F)cc2)C1=O.O=C(O)C(=O)O
InChIKey: ZXEKVBIMWJTCGL-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.41, ALogP 1.17, HBA 4, HBD 1, PSA 79.68, QED 0.77
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O.O=C(O)C(=O)O
InChIKey: GMFRHTLQRHHSPP-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.41, ALogP 1.17, HBA 4, HBD 1, PSA 79.68, QED 0.77
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccc(Cl)cc2)C1=O.O=C(O)C(=O)O
InChIKey: ROUDUFFIINLTHH-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 375.86, ALogP 1.69, HBA 4, HBD 1, PSA 79.68, QED 0.77
Compound (SMILES): CC(C)(C)N1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O.O=C(O)C(=O)O
InChIKey: AQJCBJQSKHYQHJ-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 321.43, ALogP 0.63, HBA 4, HBD 1, PSA 79.68, QED 0.75
Compound (SMILES): CC(C)N1CCN(CCNCC(=O)N2CCC[C@@H]2C#N)C1=O.O=C(O)C(=O)O
InChIKey: AYSPMOBCBMUPPY-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.4, ALogP 0.24, HBA 4, HBD 1, PSA 79.68, QED 0.71
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNCCN1CCN(C2CCCCC2)C1=O.O=C(O)C(=O)O
InChIKey: FUZSBGJBPDCTFW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.46, ALogP 1.16, HBA 4, HBD 1, PSA 79.68, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1.O=C(O)C(=O)O
InChIKey: NYXBAUJFOUSBKH-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 371.44, ALogP 1.04, HBA 5, HBD 1, PSA 88.91, QED 0.72
Compound (SMILES): COc1cc(OC)cc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)c1.O=C(O)C(=O)O
InChIKey: UKUDOHIKXBBBDX-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 by fluorimetry
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 401.47, ALogP 1.05, HBA 6, HBD 1, PSA 98.14, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)OC)[C@@](C)(COC(=O)C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XFJMIQNNEULIDZ-WMNNPVQQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 716.86, ALogP 5.14, HBA 12, HBD 0, PSA 157.8, QED 0.15
Compound (SMILES): O=C(O)C(=O)O.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XHTSGIGIZIFBQK-GFBUNEGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki > 6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 518.66, ALogP 5.49, HBA 4, HBD 2, PSA 57.72, QED 0.35
Compound (SMILES): COC(=O)C1CSC(c2ccc(OCCCN3CCCCC3)cc2)N1.O=C(O)C(=O)O
InChIKey: SGWOIEXEPJTSMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.51, ALogP 2.82, HBA 6, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): NCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PBIHHFZRICJQBU-WSZWBAFRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.37, ALogP -3.1, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HSNGCXUAVBTPFQ-VUIHXHFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 591.76, ALogP 1.6, HBA 6, HBD 4, PSA 177.21, QED 0.16
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NC(CCCN=C(N)N)B(O)O.O=C(O)C(F)(F)F
InChIKey: OLHCAALSCZGZGY-CEYVOKQTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.34
Compound (SMILES): N/C(=N\CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: SIPAFKSYAWVHKO-HLRBRJAUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible Nitric Oxide Synthase
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.5, ALogP 0.66, HBA 7, HBD 4, PSA 174.97, QED 0.09
Compound (SMILES): N/C(=N\CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: HIADSDQQZARBFQ-FXMYHANSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.38, ALogP -1, HBA 6, HBD 5, PSA 185.97, QED 0.11
Compound (SMILES): N/C(=N\CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: NNUVMFUUKHHBJO-HLRBRJAUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 456.5, ALogP 0.66, HBA 7, HBD 4, PSA 174.97, QED 0.09
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: PBDAGTFBHOXKCK-JHEYCYPBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 380.41, ALogP -0.91, HBA 7, HBD 4, PSA 174.97, QED 0.1
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: GGOPHOOLGZGBQI-OZZZDHQUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): NC(=O)[C@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: KIXRRIXRLKWVMH-WSZWBAFRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.4, ALogP -3.96, HBA 9, HBD 7, PSA 285.31, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: SMQVWRRTRDGTTF-GEMLJDPKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 332.32, ALogP -3.96, HBA 7, HBD 6, PSA 234.85, QED 0.08
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PCVZJWHHKNWFMQ-IDPSCOKWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.8, ALogP 2.04, HBA 6, HBD 4, PSA 177.21, QED 0.14
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1cccc2ccccc12)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HXYLYRCXFGXHEC-NNVKGYMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 591.76, ALogP 1.6, HBA 6, HBD 4, PSA 177.21, QED 0.16
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PCVZJWHHKNWFMQ-BMAUAWEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 617.8, ALogP 2.04, HBA 6, HBD 4, PSA 177.21, QED 0.14
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HSNGCXUAVBTPFQ-NNVKGYMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 591.76, ALogP 1.6, HBA 6, HBD 4, PSA 177.21, QED 0.16
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(N)C(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PCVZJWHHKNWFMQ-ANNSKIIGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 617.8, ALogP 2.04, HBA 6, HBD 4, PSA 177.21, QED 0.14
Compound (SMILES): CN(CC#CCN1CCCC1)C(=O)CCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KQTHRQNXIAFOTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.43, ALogP 1.45, HBA 3, HBD 1, PSA 49.57, QED 0.54
Compound (SMILES): CN(CC#CCN1CCCC1)C(=O)CCCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LUAZXZFLXZINKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.45, ALogP 1.84, HBA 3, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JRLSNDQEOUBBGG-JCVJZEPNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 734.72, ALogP 1.03, HBA 11, HBD 8, PSA 285.75, QED 0.08
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: SCSZGDUATFUSPZ-MROKUPSKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 849.81, ALogP 0.07, HBA 13, HBD 10, PSA 352.15, QED 0.05
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: UJKXWCBROVMUQQ-IEGYNWRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 863.83, ALogP 0.38, HBA 13, HBD 10, PSA 352.15, QED 0.05
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JREIGAFVCNMGJR-OUKLVGRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 720.69, ALogP 0.72, HBA 11, HBD 8, PSA 285.75, QED 0.07
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(-c2cnc3c(c2)N(Cc2ccccc2)CCN3)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: VTJFOSFAZPTNRZ-YCBFMBTMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 481.64, ALogP 4.88, HBA 5, HBD 1, PSA 51.71, QED 0.54
Compound (SMILES): O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: OXAOLQGVAKSQSU-SZQCDHDFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.35, ALogP 4.02, HBA 4, HBD 1, PSA 61.94, QED 0.23
Compound (SMILES): CN(C)c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: YAFJKMAILCPQFJ-OBXAHQNWSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.39, ALogP 4.28, HBA 3, HBD 0, PSA 32.59, QED 0.28
Compound (SMILES): Cc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: CAMZHIZQKYSQPQ-BYEGLACWSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.35, ALogP 4.52, HBA 2, HBD 0, PSA 29.35, QED 0.3
Compound (SMILES): N#Cc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
InChIKey: OGLPWNXBBJUIOJ-SZQCDHDFSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.34, ALogP 4.08, HBA 3, HBD 0, PSA 53.14, QED 0.31
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccccc2)cc1.[Br-].[Br-]
InChIKey: ZXWCSZPTIWALMB-OAITZSNASA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.33, ALogP 4.21, HBA 2, HBD 0, PSA 29.35, QED 0.32
Compound (SMILES): C[N+](C)(C)CCC[n+]1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1.[Br-].[Br-]
InChIKey: ARZDFCDMGLGYPJ-JYFUHLDJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscarinic acetylcholine receptor M2 of pig heart
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.33, ALogP 3.93, HBA 2, HBD 0, PSA 25.47, QED 0.29
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3CCCCC3)cc2)cc1)CC1CCCCC1.[Br-].[Br-]
InChIKey: PONCVVDEEBDJGW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.79, ALogP 7.03, HBA 2, HBD 0, PSA 34.14, QED 0.24
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCO3)cc2)cc1)CC1OCCO1.[Br-].[Br-]
InChIKey: RVQUYKQODXTSEI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 2.62, HBA 6, HBD 0, PSA 71.06, QED 0.35
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3CCCCO3)cc2)cc1)CC1CCCCO1.[Br-].[Br-]
InChIKey: LITRVNJDVUELSA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 522.73, ALogP 5.01, HBA 4, HBD 0, PSA 52.6, QED 0.31
Compound (SMILES): C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3CCOCO3)cc2)cc1)CC1CCOCO1.[Br-].[Br-]
InChIKey: VQRQWZAXNUDYAF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.67, ALogP 3.4, HBA 6, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): Br.C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(C1CCC2(CC1)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2)C(CCCCN)C(=O)O
InChIKey: XPYSBQNWYKNVQD-XQRXTVLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 743.31, ALogP 1.81, HBA 10, HBD 7, PSA 251.32, QED 0.13
Compound (SMILES): Br.Br.CCCCCN1CCC=C(c2csc(N)n2)C1
InChIKey: LYLVTNKXMLIZJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 251.4, ALogP 3, HBA 4, HBD 1, PSA 42.15, QED 0.82
Compound (SMILES): Br.Oc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: DPYFYEOCGMUBCH-KQKCUOLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.32, ALogP 4.62, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): Br.c1ccc([C@H]2C[C@@H]2CN2CCN(c3cccnc3)CC2)cc1
InChIKey: WMGPSHGFMRHVFF-POCMBTLOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Br.COc1c(Cl)cc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: QIYYNAYNQLAAOO-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.34, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): Br.COc1ccc(Cl)cc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: PXYCFZPEGSNDOZ-POCMBTLOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.COc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: ZMSGWVFLKQJFJM-LJLRIERRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.34, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): Br.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZWDCIUUSKLFRMR-POCMBTLOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): Br.Cc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-GUTACTQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Cc1cc(F)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SNXJFLIFGPYAAR-OVAHNPOGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.44, ALogP 4.06, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Br.Cc1cc(Cl)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: VHMDKENUJXYVOT-OVAHNPOGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.9, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Br.COc1cc(Cl)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: URRVMKXHDWKBEE-POCMBTLOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: KRANNRZTMJAVTL-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Clc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1Cl
InChIKey: JKDQVTSHROAQAW-GBNZRNLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.Br.COc1cc(F)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: JXLSBRSHDFMHQD-WGMYLSDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.44, ALogP 3.76, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Br.Clc1ccccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: LDLFHNOACANWOE-JAXOOIEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.COc1ccccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: TXWPUMRKOZKZRM-STYNFMPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.COc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: BTQOISWPPCAEIJ-IUFJOMBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: XLUULIBITLCWHW-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: OECULZZRQLCELC-OGPPPPIKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Clc1cccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: WGRQCPVWIDQTGB-OGPPPPIKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 326.87, ALogP 4.27, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: XVFIKMCSOCQDIE-KYSFMIDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.Fc1ccc([C@H]2C[C@@H]2CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: JRRPYNHQCJGSOA-KYSFMIDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 344.86, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Br.COc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: LBCLKVJOCLBXJO-IUFJOMBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Br.Clc1cc(Cl)cc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c1
InChIKey: PNLRRQUQJNPMGV-KYSFMIDTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.c1cc2nc(c1)CNCCN(Cc1ccc(CN3CCNCc4cccc(n4)CNCC3)cc1)CCNC2
InChIKey: SEYGZBZSKSZJRO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 514.72, ALogP 1.87, HBA 8, HBD 4, PSA 80.38, QED 0.42
Compound (SMILES): Br.c1cc2nc(c1)CCNCCN(Cc1ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2
InChIKey: MQEQLRFMVJDIER-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.83, ALogP 2.04, HBA 8, HBD 4, PSA 80.38, QED 0.38
Compound (SMILES): Br.CN1C2CCC1CN(CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: MHZVACMRVXGITD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.48, ALogP 3.57, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Br.CCN(CC)C1CCc2cccc(O)c2C1
InChIKey: BIDLRCLLYKJSGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Br.CN1CCc2cccc3c2C(CC3)C1
InChIKey: MIUPESAQDVBDON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 187.29, ALogP 2.2, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Br.CN1CCc2c(Cl)ccc3c2C(CC3)C1
InChIKey: FPPUEXIIVWQSQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 221.73, ALogP 2.86, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Br.COc1ccc2c3c1CCN(C)CC3CC2
InChIKey: ZGDKPOISTIJEMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 217.31, ALogP 2.21, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Br.CN1CCc2c(Cl)ccc3[nH]cc(c23)C1
InChIKey: LENZSDWTKYCDNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 220.7, ALogP 2.81, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): Br.CN1CCc2ccc(Cl)c3c2C(CCCC3)C1
InChIKey: JJJPSNWGNIMCJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.78, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Br.CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1c(F)cccc1Cl
InChIKey: XBUHWBNJQZGCMR-GOSREXKOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 433.87, ALogP 4.17, HBA 7, HBD 1, PSA 85.94, QED 0.55
Compound (SMILES): Br.Oc1ccc(C2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: GPICZUJHWLZCSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-raclopride binding at Dopamine receptor D2 in rat brain membranes.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.45, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.CN1CCc2ccccc2Cc2cc(O)c(O)cc2CC1
InChIKey: HOFHGEGAPFFFFE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccccc1Cl
InChIKey: JTMWNVXUSABXKK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccc(Cl)c1
InChIKey: YUMYIGSQVGVDCN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(Cl)cc1
InChIKey: AGOFZVVLZCXEMV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 278.74, ALogP 3.17, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cc(Cl)cc(Cl)c1
InChIKey: AVVMAVXNDCLKCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.18, ALogP 3.82, HBA 4, HBD 2, PSA 58.29, QED 0.88
Compound (SMILES): Br.O=[N+]([O-])c1cccc(-c2c(O)noc2C2CCNCC2)c1
InChIKey: KLXKRGSIKWLFNR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.29, ALogP 2.42, HBA 6, HBD 2, PSA 101.43, QED 0.66
Compound (SMILES): Br.Br.Nc1cccc(-c2c(O)noc2C2CCNCC2)c1
InChIKey: JXLYKQKKAIKPFM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 259.31, ALogP 2.1, HBA 5, HBD 3, PSA 84.31, QED 0.72
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1cccnc1
InChIKey: VIVZUWQBMSYKIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 245.28, ALogP 1.91, HBA 5, HBD 2, PSA 71.18, QED 0.85
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccsc1
InChIKey: QEGIUCYBVQZCER-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 250.32, ALogP 2.58, HBA 5, HBD 2, PSA 58.29, QED 0.86
Compound (SMILES): Br.CC(C)(C)c1ccc(-c2c(O)noc2C2CCNCC2)cc1
InChIKey: FHTFJIQAXYKRAW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.4, ALogP 3.81, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(-c2ccccc2)cc1
InChIKey: OWFAKQDSLZIGOC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: QNAOIBGNRNADDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.39, ALogP 4.31, HBA 5, HBD 2, PSA 67.52, QED 0.74
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1-c1csc(-c2ccccc2)c1
InChIKey: AZMIRXUIRIGICV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.42, ALogP 4.24, HBA 5, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.NC(=O)c1sc(N)nc1-c1cccc(Cl)c1
InChIKey: PEAWNKTVQYUCAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 253.71, ALogP 2.14, HBA 4, HBD 2, PSA 82, QED 0.86
Compound (SMILES): Br.NC(=O)c1sc(N)nc1-c1cccc(C(=O)c2ccccc2)c1
InChIKey: BXNMXYPEIWDJSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.38, ALogP 2.72, HBA 5, HBD 2, PSA 99.07, QED 0.72
Compound (SMILES): Br.NC(=O)c1sc(N)nc1-c1cccc(-c2ccccc2)c1
InChIKey: VFQQWZSWGMAJOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 295.37, ALogP 3.16, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): Br.NC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: GVVAVEQTRBDXEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 219.27, ALogP 1.49, HBA 4, HBD 2, PSA 82, QED 0.8
Compound (SMILES): Br.Br.N=C(NCc1ccccc1Cl)SCCCc1c[nH]cn1
InChIKey: BVICGHSMKXCYEE-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.COc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: XULRRBYBAIMXPI-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.42, ALogP 2.81, HBA 4, HBD 3, PSA 73.79, QED 0.42
Compound (SMILES): Br.Br.Cc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: WDPPYBNVQJLJIW-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 302.45, ALogP 3.15, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCc1ccc(I)cc1)SCCCc1c[nH]cn1
InChIKey: GIPMNWZPBGOPEQ-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 400.29, ALogP 3.4, HBA 3, HBD 3, PSA 64.56, QED 0.3
Compound (SMILES): Br.Br.N=C(NCCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: RTGJDQIPUUGUDY-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 322.86, ALogP 3.5, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): Br.Br.N=C(NCCC(c1ccccc1)c1ccccc1)SCCCc1c[nH]cn1
InChIKey: BNHUEQYRQBEDDK-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.55, ALogP 4.82, HBA 3, HBD 3, PSA 64.56, QED 0.28
Compound (SMILES): Br.Br.N=C(NCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: KOMQNGMOYJEHAD-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.39, ALogP 2.8, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Br.Br.COc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1
InChIKey: OLSYHXUHRDKJAJ-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 318.45, ALogP 2.85, HBA 4, HBD 3, PSA 73.79, QED 0.4
Compound (SMILES): Br.Br.N=C(NCc1cccc(Cl)c1)SCCCc1c[nH]cn1
InChIKey: FQYCPMJRUGZIMJ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43