lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at MRGPRX1 (unknown origin) by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(C/C=C/c4ccccc4)CC3)c3cc(F)ccc32)cc1
InChIKey: JTPPARCIMAJCLR-RDRKJGRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.54, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cl.Cl.OCCCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: XLUYOXXDJBXFIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.49, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1.Cl
InChIKey: IEYVFYZFKMJPLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.48, ALogP 2.97, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): CCCN1Cc2ccccc2C2c3cc(O)c(O)cc3OCC21.Cl
InChIKey: JJVMZJUGBIGJRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Activity at human dopamine D1 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.38, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: MRJSJRJCZKKXJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCOc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OCC.Cl
InChIKey: KAYIYWSLCUKKOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.36, ALogP 5.33, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OC.Cl
InChIKey: AEWJTGHUFCBOAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.3, ALogP 4.55, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: YNGFFHNVBVXSPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 341.39, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC.Cl
InChIKey: GTMCNGDBIPZTGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.33, ALogP 3.4, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCOc1cc2ncnc(Nc3ccccc3F)c2cc1OCC.Cl
InChIKey: CBEBWRHOWHNYSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: SZJGPFJURVKYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CO[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-UDHFTORSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: MDNQMZQXRHYHBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hyphalamic membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1.Cl
InChIKey: BMGYPKGUPADDSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.Cl.[Br-].[Br-].[Br-]
InChIKey: UTRHBCJTDKKYBG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 863.27, ALogP 8.31, HBA 7, HBD 3, PSA 110.81, QED 0.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIKey: QTEPNTMUOBAANA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 574.79, ALogP 5.8, HBA 5, HBD 3, PSA 92.35, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)c1.Cl.[Br-].[Br-]
InChIKey: VPCABIGJOLMKNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 719.03, ALogP 7.06, HBA 6, HBD 3, PSA 101.58, QED 0.06
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)Oc1ccccc1
InChIKey: LEJIWXLFJUJEEP-BOXHHOBZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.48, ALogP 3.87, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1
InChIKey: IVKSXSKSQTVMQR-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 4.07, HBA 4, HBD 4, PSA 65.55, QED 0.29
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: IAVNJUYGRPZKCF-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.48, ALogP 3.51, HBA 4, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(Nc2ccccc2)cc1)COc1ccccc1
InChIKey: JDDBFLDPVCNEHW-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.Cl
InChIKey: FEQXTCXKVFPREY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human TF1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.48, ALogP 1.85, HBA 8, HBD 1, PSA 105.54, QED 0.7
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.Cl
InChIKey: SLOKNOUVIOWJAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.69, ALogP 2.24, HBA 10, HBD 2, PSA 128.29, QED 0.44
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl
InChIKey: AMUDGJNCWOTGGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 589.7, ALogP 2.49, HBA 10, HBD 2, PSA 128.29, QED 0.38
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: HSGRXTMDRODSCQ-AMMQLTGASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 458.55, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1.Cl
InChIKey: BBTJQZVJTKUPJV-CJRRCUKRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 456.54, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: ORARAYNNVCKREJ-CHLRSDRASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 7810 nM (pChEMBL 5.10699987411499)
Descriptors: MW 428.52, ALogP 3.61, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc2cc(O)ccc2c1.Cl
InChIKey: RMHWXDJYQRHUMN-GOTMMGSSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.62, ALogP 5.31, HBA 4, HBD 3, PSA 72.8, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CS1.Cl
InChIKey: HBMBXAPDAIMMAF-IXZUKJEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.69, ALogP 4.7, HBA 5, HBD 3, PSA 72.8, QED 0.56
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamine receptor D2 in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.Fc1ncccc1C1CCC2=C(C1)C(=C1N=NN=N1)N=N2
InChIKey: HIEPRXYAGANDOG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 283.27, ALogP 4.21, HBA 7, HBD 0, PSA 87.05, QED 0.71
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: VYZDSLFBCSLIEA-FVGYRXGTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIKey: TUEJFGFQYKDAPM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): Cl.O.c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1
InChIKey: MWTDEMIJRXFAMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.53, ALogP 4.18, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
InChIKey: ZJOKWAWPAPMNIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC.Cl
InChIKey: ORUPOBWCXJTTRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: GQQHPWHBHFNFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCC.Cl
InChIKey: IMPYSDSRLMUQAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 327.36, ALogP 4.31, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
InChIKey: JSCGOJKRTKIGSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: QLHQXZPNNOOIED-UDYGKFQRSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: NVTNJXLSLINPTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 1, PSA 44.28, QED 0.62
Compound (SMILES): Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O
InChIKey: QXQUYLWAZYIFSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase from human serum
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC.Cl
InChIKey: QWBGMTWWGOGRSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.21, ALogP 4, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: CLJHABUMMDMAFA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC.Cl
InChIKey: RLCQPTZTRPVORW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZQIQTQSFUVDFCQ-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): Cl.c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: KSQSIGJRCSNCDY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CC1c2nc(C3CC3)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: SHWNZPLUGPRVTR-RVFDVJBWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 406.45, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C.Cl
InChIKey: SRLBIQJDNDNSNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: TWOLHZITFDHKDN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl
InChIKey: GSXGGZMCFSEFOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl
InChIKey: SOBIIGHXYLDLFG-NEXUVNJBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: RIVZUHBWXRGVOG-UHFFFAOYSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 785.67, ALogP 9.63, HBA 4, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): O=C(O)C1C2C=CC(C3CC23)C1C(=O)O
InChIKey: SOAYNTUCHBNHTM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 208.21, ALogP 0.84, HBA 2, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: Mas-related G-protein coupled receptor member X3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB0
Assay: Agonist activity at MRGPRX3 (unknown origin) by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(C/C=C/c4ccccc4)CC3)c3cc(F)ccc32)cc1
InChIKey: JTPPARCIMAJCLR-RDRKJGRWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.54, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cl.Cl.OCCCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: XLUYOXXDJBXFIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.49, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1.Cl
InChIKey: IEYVFYZFKMJPLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.48, ALogP 2.97, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): CCCN1Cc2ccccc2C2c3cc(O)c(O)cc3OCC21.Cl
InChIKey: JJVMZJUGBIGJRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Activity at rat dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.38, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: YNGFFHNVBVXSPX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ErbB4 tyrosine kinase phosphorylation expressed in human CEM/4 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 341.39, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1.Cl
InChIKey: BMGYPKGUPADDSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.Cl.[Br-].[Br-].[Br-]
InChIKey: UTRHBCJTDKKYBG-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 863.27, ALogP 8.31, HBA 7, HBD 3, PSA 110.81, QED 0.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIKey: QTEPNTMUOBAANA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 574.79, ALogP 5.8, HBA 5, HBD 3, PSA 92.35, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)c1.Cl.[Br-].[Br-]
InChIKey: VPCABIGJOLMKNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 719.03, ALogP 7.06, HBA 6, HBD 3, PSA 101.58, QED 0.06
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)Oc1ccccc1
InChIKey: LEJIWXLFJUJEEP-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.48, ALogP 3.87, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1
InChIKey: IVKSXSKSQTVMQR-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 4.07, HBA 4, HBD 4, PSA 65.55, QED 0.29
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: IAVNJUYGRPZKCF-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.48, ALogP 3.51, HBA 4, HBD 3, PSA 70.59, QED 0.46
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28