lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: OVZNSBSKSHCRIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.54, ALogP 1.78, HBA 7, HBD 2, PSA 117.77, QED 0.73
Compound (SMILES): Cl.O=C1c2ccc(Cl)cc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: CWHRJHRFGKBIQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.92, ALogP 5.04, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): Cc1cn2ccnc2c(N2CCNCC2)n1.Cl
InChIKey: ZZAFXLAVAYKWAE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: FQPFEPDPZROXDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.5, ALogP 4.18, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC1CCN=C1N.Cl
InChIKey: RRFQVAMNRYKIJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: BCDJOCPOMXIKTE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 245.33, ALogP 1.09, HBA 5, HBD 1, PSA 45.46, QED 0.88
Compound (SMILES): CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O.Cl
InChIKey: IZHMHHVJAUMEEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.54, ALogP 1.78, HBA 7, HBD 2, PSA 117.77, QED 0.73
Compound (SMILES): Cl.O=C1NC(C(=O)Nc2cccnc2)CCCCCCC1CS
InChIKey: NYZFDJQMJKAXGB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 321.45, ALogP 2.41, HBA 4, HBD 3, PSA 71.09, QED 0.75
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1
InChIKey: SLPYEXZIHQAFAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 366.46, ALogP 1.46, HBA 6, HBD 1, PSA 89.7, QED 0.81
Compound (SMILES): Cl.NCCCC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(=O)O
InChIKey: UWCHZBLBKKUVFU-YLIRPONSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.52, ALogP 1.07, HBA 5, HBD 5, PSA 121.52, QED 0.32
Compound (SMILES): CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: AOEYWLUZVGCBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.48, ALogP 2.17, HBA 6, HBD 2, PSA 100.7, QED 0.73
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccccc3c2)c1.Cl
InChIKey: QPXOBVCYYVCXDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.47, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O.Cl
InChIKey: FADMKXKRONCFAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.54, ALogP 1.68, HBA 7, HBD 3, PSA 126.56, QED 0.64
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: QQQIGPHTAGIFNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): Cl.N=C(N)c1ccc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: DAYQQTRNIVUDTR-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CN1CCC2(CCc3ccccc3C2=O)CC1.Cl
InChIKey: LUIAJWPVNWGFAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 229.32, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl
InChIKey: VQQOVTXLJDVTLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: In vitro inhibitory activity against mouse 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
InChIKey: DYOUJUJKVJHQTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.56, ALogP 0.98, HBA 7, HBD 1, PSA 100.78, QED 0.78
Compound (SMILES): CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: GGYXOYKCGZJZHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.54, ALogP 1.97, HBA 6, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): Cc1cnc(N2CCNCC2)c2ncc(C)n12.Cl
InChIKey: YBCJZAJRABKCTJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 231.3, ALogP 0.76, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: WNQCPYQLGGSPCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CCOC(=O)CN(C)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: CSQRAUPZNYXKFE-COBSGTNCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.68, ALogP 0.62, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): Cl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
InChIKey: NBFFETKPBOWDLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.54, ALogP 1.91, HBA 7, HBD 2, PSA 119.22, QED 0.6
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: SERLNEZEYFAWQD-MBXXSUCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.63, ALogP 2.36, HBA 6, HBD 4, PSA 171.52, QED 0.14
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: NLMHPVIKQSSJKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.51, ALogP 0.84, HBA 4, HBD 4, PSA 128.38, QED 0.42
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-ZMAGUBGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): CCOC(=O)CCCn1cc(N)c2cc(OC)c(OC)cc2c1=O.Cl
InChIKey: OOBCFTYLHUTYTF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 334.37, ALogP 1.94, HBA 7, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1
InChIKey: MEFRXVCVSGTWJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 402.52, ALogP 1.06, HBA 7, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)c2cccc(CN3CCOCC3)c2)cs1
InChIKey: HYKCGFNZYSLYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.46, ALogP 1.46, HBA 6, HBD 1, PSA 89.7, QED 0.81
Compound (SMILES): CCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: GYCKSTGOBSGQSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.54, ALogP 2.12, HBA 6, HBD 2, PSA 106.33, QED 0.76
Compound (SMILES): CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1.Cl
InChIKey: MSQRQMIESCBMGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.54, ALogP 1.97, HBA 6, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIKey: HCQHRHNCXVTGGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 352.48, ALogP 2.37, HBA 5, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): CC(C)c1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: FAQXHZLDLNHSNO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 245.33, ALogP 1.26, HBA 5, HBD 1, PSA 45.46, QED 0.87
Compound (SMILES): Br.c1cc(CN2CCCNCCCCCNCCC2)ccc1CN1CCCNCCCCCNCCC1
InChIKey: CRSYHCZAGQGVNY-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 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 500.82, ALogP 3.58, HBA 6, HBD 4, PSA 54.6, QED 0.51
Compound (SMILES): Cc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: LGGQUOVQVDMWKJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): COc1cc2ccn(CCCC(=O)OCCN3CCOCC3)c(=O)c2cc1OC.Cl
InChIKey: MFTMXSGUDUPUSM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 1.67, HBA 8, HBD 0, PSA 79.23, QED 0.59
Compound (SMILES): Cl.c1cc(CN2CCCOCCOCCCNCC2)ccc1CN1CCCOCCOCCCNCC1
InChIKey: CZHPBFARUSNJCY-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 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 506.73, ALogP 2.12, HBA 8, HBD 2, PSA 67.46, QED 0.64
Compound (SMILES): CCCNC(C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: MSRZZMNRMVUAGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.47, ALogP 4.25, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: SERLNEZEYFAWQD-BROMNNCMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 538.63, ALogP 2.36, HBA 6, HBD 4, PSA 171.52, QED 0.14
Compound (SMILES): CCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC.Cl
InChIKey: JBJUIVHSFADOSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]-3-PPP displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.66, ALogP 6.93, HBA 3, HBD 0, PSA 21.7, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: ZQCLVOSVAJFCDT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): CCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: XZNREVLWPYBZJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.58, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): CCOC(=O)CN(C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1.Cl
InChIKey: WCLSRRNZZCPWBY-QXWFTVPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.8, ALogP 2.32, HBA 7, HBD 4, PSA 174.99, QED 0.16
Compound (SMILES): Br.CC(=O)O.c1cc(CN2CCCNCc3cncc(n3)CNCCC2)ccc1CN1CCCNCc2cncc(n2)CNCCC1
InChIKey: VECBKTWLLYTJDH-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 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 572.81, ALogP 2.22, HBA 10, HBD 4, PSA 106.16, QED 0.37
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-UKBNZDFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): CCOC(=O)C1CCN(C(=O)[C@H](CC(=O)NCC2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: LCXGUVOYXOBMPA-ANXYTEBKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 600.74, ALogP 1.4, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): CCOC(=O)CN(C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.Cl
InChIKey: WIDVUBRMQGSIEW-RIAYWLAYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 586.72, ALogP 1.15, HBA 7, HBD 4, PSA 174.99, QED 0.16
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RSQAQPUAZKTJPS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.56, ALogP 3.21, HBA 5, HBD 1, PSA 72.26, QED 0.58
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: LAKIXXTVPISXQR-FYZYNONXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 576.65, ALogP 5.11, HBA 6, HBD 0, PSA 83.99, QED 0.13
Compound (SMILES): COCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: WNWRCAAOAJCHPH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 692.4, ALogP 5.45, HBA 7, HBD 3, PSA 126.3, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)nc4)c3Cl)c2n1.Cl.Cl.Cl
InChIKey: CIQZAYIRXAFBCL-YKWNPSABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 655.54, ALogP 6.26, HBA 7, HBD 2, PSA 126.41, QED 0.17
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: URFUYYRJSBMIGN-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 397.43, ALogP 4.03, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): Br.c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1
InChIKey: GZDTZHMGSGXMAW-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): CCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UWRNMRVMYRPLGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.5, ALogP 4.77, HBA 3, HBD 1, PSA 44.48, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: LHGOSZJQGYTHPN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 633.33, ALogP 6.28, HBA 6, HBD 2, PSA 105.04, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: QGCFIIHTHHFYQY-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 659.37, ALogP 6.04, HBA 6, HBD 2, PSA 105.04, QED 0.21
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)cccn2c1Br.Cl
InChIKey: PQSOKWBCARQSMM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 662.37, ALogP 5.78, HBA 6, HBD 2, PSA 108.28, QED 0.25
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)cccc2C1.Cl
InChIKey: AOIARMGFMNKUSF-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: YELUPOAFSQAKCO-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 674.38, ALogP 5.83, HBA 6, HBD 3, PSA 117.07, QED 0.19
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: NAMZUISJNPBUQR-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 444.59, ALogP 4.59, HBA 4, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: OEZSQGWLJRHUDT-QFHYWFJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 591.5, ALogP 6.18, HBA 5, HBD 2, PSA 100.63, QED 0.23
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Cc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: CVPBGXOJMZEITH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 590.31, ALogP 5.61, HBA 5, HBD 1, PSA 75.94, QED 0.29
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccccc4)c3Cl)c2n1.Cl
InChIKey: AOZUWOHAZYLXRV-CLNHMMGSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 534.44, ALogP 6.22, HBA 4, HBD 1, PSA 71.53, QED 0.27
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: MMCCMGUXUMXPLP-CELUQASASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 493.63, ALogP 2.45, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(-c3ccco3)c2C1.Cl
InChIKey: FUOCQMOCUOMIIP-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.43, ALogP 5.07, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1CCc2c(F)ccc(-c3ccco3)c2C1.Cl
InChIKey: GQZYHODSCUIKGR-FTBISJDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 494.65, ALogP 6.14, HBA 4, HBD 0, PSA 53.76, QED 0.31
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: JSTROHXJAJVOJH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.32, ALogP 5.75, HBA 5, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): CCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: LDYRABAOFBWXAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.44, ALogP 3.99, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc([N+](=O)[O-])c4)c3Cl)cccn2c1Br.Cl
InChIKey: FRKXDPQOTNMMDP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 636.29, ALogP 5.98, HBA 7, HBD 2, PSA 131.11, QED 0.18
Compound (SMILES): COc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: ADGVNKJNHPHUCL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 621.32, ALogP 6.08, HBA 6, HBD 2, PSA 97.2, QED 0.25
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(C(C)=O)c2C1.Cl
InChIKey: ABISYNUPIBFUQK-ZMBIFBSDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 470.63, ALogP 5.09, HBA 4, HBD 0, PSA 57.69, QED 0.29
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(C(C)=O)c2C1.Cl
InChIKey: JAZCEASFGQQZTL-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 291.41, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(-c3cccs3)c2C1.Cl
InChIKey: AXFCXXXGLFNUSM-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl
InChIKey: GQJBLGBNZQAVSX-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 617.53, ALogP 6.35, HBA 5, HBD 1, PSA 91.84, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: WUJPIJUAEHCCJH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: LAKIXXTVPISXQR-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 576.65, ALogP 5.11, HBA 6, HBD 0, PSA 83.99, QED 0.13
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)cc(OC)c1.Cl
InChIKey: QODNWAIOPJTFFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=S)c3cccnc3)CC2)cc(OC)c1OC.Cl
InChIKey: PJSDKKZAVOPVNZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.49, ALogP 2.24, HBA 6, HBD 0, PSA 64.13, QED 0.71
Compound (SMILES): Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIKey: PNOSOZWRHNNHGW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound is evaluated for in vitro receptor binding affinity against H1 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.57, ALogP 2.51, HBA 8, HBD 0, PSA 68.3, QED 0.38
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C\c4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: DIPMJHITBNYZCN-ALUHPYBCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 602.32, ALogP 6.08, HBA 5, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: DQSTZNWLKDMBFQ-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 673.39, ALogP 5.79, HBA 6, HBD 1, PSA 96.25, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1.Cl
InChIKey: GBDIAOVMQVSMRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.62, ALogP 3.69, HBA 5, HBD 0, PSA 40.95, QED 0.63
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: URFUYYRJSBMIGN-YDALLXLXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.43, ALogP 4.03, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)cccn2c1Br.Cl
InChIKey: YHGYEBDGABGOQZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 616.3, ALogP 5.95, HBA 6, HBD 2, PSA 111.76, QED 0.27
Compound (SMILES): Cl.NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YDLBREXJFVNNCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.61, ALogP 6.39, HBA 3, HBD 2, PSA 50.94, QED 0.4
Compound (SMILES): Cl.NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MWFCPVMUWACMFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: QLCQETFQEUVCAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): COc1cc(Nc2ncnc3c(C)cc(C)cc23)cc(OC)c1OC.Cl
InChIKey: UJCCTEBUSGVHOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 4.02, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(C(C)=O)c2C1.Cl
InChIKey: JAZCEASFGQQZTL-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 291.41, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1.Cl
InChIKey: BLZHUNCRLYWYRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.56, ALogP 3.51, HBA 5, HBD 0, PSA 63.47, QED 0.56
Compound (SMILES): COc1cc2c(N(C)c3ccccc3)ncnc2c(OC)c1OC.Cl
InChIKey: INMXGEKHNUTTSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.37, ALogP 3.42, HBA 6, HBD 0, PSA 56.71, QED 0.72
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(C(F)(F)F)c2Br)c1.Cl
InChIKey: FERSCJQYFSPDCC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.34, ALogP 6.24, HBA 2, HBD 2, PSA 39.12, QED 0.33
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(C)cc3)c2cc1OC.Cl
InChIKey: MEAIOXUBCDZUCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC.Cl
InChIKey: VWNXOBPPYSSZCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.23, HBA 7, HBD 1, PSA 68.74, QED 0.74
Compound (SMILES): COc1cc(Nc2ncnc3ccc(Cl)cc23)cc(OC)c1OC.Cl
InChIKey: RVMOIKYXDCLFFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): Cl.Clc1ccc(C(c2ccc(Cl)cc2)N2CCCC2)cc1
InChIKey: CRAYWKSNODZPHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc(SC)c2)c1.Cl
InChIKey: SDVRIKTYHBWYCH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 299.44, ALogP 4.45, HBA 2, HBD 2, PSA 39.12, QED 0.5
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: HQCDQVIYJCDNFM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.59, ALogP 3.6, HBA 5, HBD 1, PSA 72.26, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: FSELCKUJRCCBLO-CAJRCRMVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCCCCN(c2ccccc2)c2ccccc2)C1
InChIKey: FUESIYSAMXENEI-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.53, ALogP 5.18, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIKey: JGZFBXCTBVEUKM-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.45, ALogP 4.21, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CN(C)CCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: YJTKTLPFWBVJHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.58, ALogP 5.82, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): CCc1cccc(NC(=N)N(C)c2cc(CC)ccc2Cl)c1.Cl
InChIKey: PNNHWFGWTYHETB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.85, ALogP 4.95, HBA 1, HBD 2, PSA 39.12, QED 0.62
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl
InChIKey: WNNYHMFNAKMTJT-ZEIDDFDZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 577.69, ALogP 5.05, HBA 6, HBD 1, PSA 104.73, QED 0.28
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(-c3cccs3)c2C1.Cl
InChIKey: AXFCXXXGLFNUSM-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc2ncnc(N(C)c3ccccc3)c2c1.Cl
InChIKey: JXDHKFMPECKCBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.32, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCc1cccc(N(C)C(=N)N(C)c2cc(Cl)ccc2Cl)c1.Cl
InChIKey: GTJIJDMJVNURSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.27, ALogP 5.06, HBA 1, HBD 1, PSA 30.33, QED 0.63
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(C)c3)c2cc1OC.Cl
InChIKey: KSSBHZAJMCBPBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2ccccc2I)c1.Cl
InChIKey: RQBKEVDSWLKJOF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.25, ALogP 4.34, HBA 1, HBD 2, PSA 39.12, QED 0.47