lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)OC12CC3CC(CC(C3)C1)C2
InChIKey: UYAOVOZRWSJBOA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Compound was evaluated for irreversible inhibition of Horse serum Butyrylcholinesterase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.37, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC3(CC2)C[S+]([O-])c2ccccc23)[C@@H](c2ccccc2)C1
InChIKey: IUMHTNIGQVOIEZ-ALIQMBEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.72, ALogP 4.25, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCCCc1nn(-c2ccccc2C)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XBVZTWSFUFYLRH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 520.64, ALogP 6.14, HBA 7, HBD 1, PSA 98.58, QED 0.22
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IHEMKWIKEIESJN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: JRENNAMRLZQRKV-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.74, ALogP 5.53, HBA 4, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)c3cccc4ccccc34)C[C@@H]2c2ccccc2)CC1
InChIKey: XYUPLSIDDGFHPC-RYCFQHDISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.75, ALogP 6.42, HBA 4, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3nc(O)sc3c2)c1
InChIKey: NGWRFPUBBONZGG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 272.29, ALogP 3.58, HBA 5, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YKLQGVQJYASHPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 216.24, ALogP 2.48, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nc(-c4ccccc4)no2)N3C)cc1
InChIKey: WYJIEKRDCVWTRP-UEKLYDJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCO)[C@@]2(C)O1
InChIKey: WKYLFWLYTYQIHI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LUAMGWQEEINJGO-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.61, ALogP 2.66, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: OJIDVGWUFLHFRB-FKLJLUOJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 881.92, ALogP 6.67, HBA 9, HBD 4, PSA 185.49, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-FUIFCCQZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1664.91
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H]2CSCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WOHSQSMMWMHNJU-FIXOXVDHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 967.17, ALogP -2.51, HBA 12, HBD 11, PSA 360.18, QED 0.05
Compound (SMILES): Oc1cc2ncnc(Nc3cccc(Br)c3)c2cc1O
InChIKey: CZMCXMIIVHUIPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 332.16, ALogP 3.55, HBA 5, HBD 3, PSA 78.27, QED 0.63
Compound (SMILES): Clc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: ZKKVUIPXPPDIRD-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of liver delta-5 desaturase (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Cc1cc(Cl)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WYUZFANHEGPQLB-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.9, ALogP 3.86, HBA 5, HBD 4, PSA 128.62, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: WJMTXOCCYUCRRN-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.94, ALogP 4.02, HBA 5, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)OC3O)N2C1=O
InChIKey: YFRQXTHWRACLFD-WJJJCPQKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against IL-1 beta converting enzyme
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 486.5, ALogP -2.35, HBA 9, HBD 5, PSA 191.44, QED 0.24
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3Cl)cc3c(O)cccc32)c1
InChIKey: ATSROBXXNRWKDL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 501.8, ALogP 5.57, HBA 4, HBD 4, PSA 104.13, QED 0.16
Compound (SMILES): COc1cccc2c1cc(C(=O)NCc1ccc(C(=N)N)cc1)n2Cc1cccc(C(=N)N)c1
InChIKey: PXKGLTDMHVKDNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.53, ALogP 3.2, HBA 5, HBD 5, PSA 143, QED 0.21
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)C(O)O1
InChIKey: KCKKYVCCPKNMCO-KTWYETFXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.49, ALogP 0.1, HBA 8, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): CCCCC/C=C(\C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: JZIIVQLOHITIQA-WQRHYEAKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.44, ALogP 4.85, HBA 3, HBD 0, PSA 47.03, QED 0.56
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: NJCGPPRBJLJTPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2n1
InChIKey: MWBZRPNPPVXYNJ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccncc4c3)C2=O)c1
InChIKey: XCWVIZKXNXEVRL-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): CCCCC/C=C(/C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: JZIIVQLOHITIQA-WOJGMQOQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.44, ALogP 4.85, HBA 3, HBD 0, PSA 47.03, QED 0.56
Compound (SMILES): CCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC
InChIKey: ZBOJKFDQWQBBHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 416.32, ALogP 5.71, HBA 5, HBD 1, PSA 56.27, QED 0.51
Compound (SMILES): CCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCC
InChIKey: LTADRFUOHQNUCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.37, ALogP 6.49, HBA 5, HBD 1, PSA 56.27, QED 0.36
Compound (SMILES): Fc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: QXULSIJDISMUNF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c1
InChIKey: RRGWSSNGOUAROJ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIKey: DELHARVJPRTCGI-MMQOVVSDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.46, ALogP 0.43, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): c1cc(-c2cnn3cc(C4CCCCC4)cnc23)cs1
InChIKey: RHPUWFUSVUHZNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 283.4, ALogP 4.51, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(NC(C)=O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: BMHMQILFRYJWPO-BQAIUKQQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.97, ALogP 3.53, HBA 6, HBD 4, PSA 148.93, QED 0.27
Compound (SMILES): CN(CCNC(=O)c1cc2c(O)cccc2n1Cc1cccc(C(=N)N)c1)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YXKRCWXMUXHIAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 491.6, ALogP 4.7, HBA 5, HBD 4, PSA 107.37, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DJZDZXBIMWDRNS-NWQJYFHISA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.52, ALogP 1.07, HBA 7, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): COc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: PYCVGUGNBZAPOL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 408.56, ALogP 7.31, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CCOc1c(-c2csc3cnc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: RYSUOBUKIXRFCK-LZYBPNLTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration required for agonistic activity in CV-1 cells expressing RXR-alpha
Measurement: EC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.58, ALogP 7.1, HBA 4, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 15 to 30 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1
InChIKey: WTHGGQKWPJEIAJ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BGLFLSSGZSOWDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): COc1ccc2ncnc(Nc3cccc(Br)c3)c2c1OC
InChIKey: YNRSJGOUWDDUMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1
InChIKey: OBRZWIHVRAXSSU-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1
InChIKey: FTEBBGMQNQCYMO-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2c(OC)c1OC
InChIKey: DKGDRWNQVLEBEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.16, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: VQTRWXQSANIXPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 345.2, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.71
Compound (SMILES): C1=C(c2cnn3cc(-c4ccncc4)cnc23)CCCC1
InChIKey: MNVWCEBTSFBQAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 276.34, ALogP 3.75, HBA 4, HBD 0, PSA 43.08, QED 0.72
Compound (SMILES): C1=C(c2cnn3cc(-c4ccncc4)cnc23)CCC1
InChIKey: CRDDRQWHQLBWAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 262.32, ALogP 3.36, HBA 4, HBD 0, PSA 43.08, QED 0.71
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: UAIFWMQKZKEECF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 3, PSA 126.86, QED 0.27
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FPERWRJKOKUGRY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 524.5, ALogP 4.72, HBA 6, HBD 3, PSA 126.86, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JGQBKVZBVBLNAV-SOTOXROOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.49, ALogP 0.68, HBA 7, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): O=C(CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: XQIVIUQUULFOSU-YIYRCGFGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 419.43, ALogP 0.04, HBA 7, HBD 3, PSA 134.27, QED 0.55
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2scc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2c1
InChIKey: XRDUYAHKXLABIN-WOJGMQOQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 394.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.61, ALogP 8.04, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3SC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NYCWMRTZBASZQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 502.6, ALogP 4.42, HBA 7, HBD 3, PSA 126.86, QED 0.18
Compound (SMILES): CCOc1c(-c2cnc3ccc(/C(C)=C/C(=O)O)cn23)cc(C(C)C)cc1C(C)C
InChIKey: CZIPWDFUYKXIJA-LICLKQGHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 2078.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.53, ALogP 6.13, HBA 4, HBD 1, PSA 63.83, QED 0.48
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: XOYJNOXXJQMGGK-XDHOZWIPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 433.59, ALogP 7.75, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): CCCCOc1c(-c2cn(C)c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: VVRKVTWLLQOKMZ-DEDYPNTBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.62, ALogP 7.76, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): Cc1nc2nc(O)c(O)nc2c(C)c1Cl
InChIKey: CRQJSZDHUTZIPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 225.63, ALogP 1.71, HBA 5, HBD 2, PSA 79.13, QED 0.71
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2n1
InChIKey: SFQMAWFBVWSKSI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 467.55, ALogP 2, HBA 6, HBD 3, PSA 138.47, QED 0.34
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1
InChIKey: RSXHXPQRBXWJBY-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.94, ALogP 2.25, HBA 5, HBD 3, PSA 129.24, QED 0.3
Compound (SMILES): CCN1CCN(c2cccc3ccoc23)CC1
InChIKey: GMAZTHDQOASNPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 230.31, ALogP 2.57, HBA 3, HBD 0, PSA 19.62, QED 0.79
Compound (SMILES): COc1ccc2c(Nc3cccc(Br)c3)ncnc2c1OC
InChIKey: VEKZVINYTYXCAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cc(Br)cc(Br)c3)c2cc1OC
InChIKey: HAHWLTAMVXUGEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.11, ALogP 4.92, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): Oc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: XOLOBKIXFCWGJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 316.16, ALogP 3.84, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): Cc1cc(Cl)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: LKUCDSDYBXYXRP-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.93, ALogP 3.88, HBA 5, HBD 3, PSA 119.83, QED 0.43
Compound (SMILES): CC(N)Cn1ccc2c(F)cccc21
InChIKey: JQVIJCLQRHXIEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)c(Br)c3)c2cc1OC
InChIKey: RCDYQKFTBRQJIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 439.11, ALogP 4.92, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LGBVWNNACUIKID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: RXQQDRJXSLCLQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): CCCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: CATUIEOZAVGOQU-XMHGGMMESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.65, ALogP 8.1, HBA 2, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): CCCOc1c(-c2c[nH]c3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: QWZJLIIDSHMRRC-QGOAFFKASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.62, ALogP 7.71, HBA 2, HBD 2, PSA 62.32, QED 0.38
Compound (SMILES): COc1cc2nc(N)nc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WYYHXJFKSMRPCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.23, ALogP 3.74, HBA 6, HBD 2, PSA 82.29, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RGKYDFXVADGYLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.21, ALogP 4.31, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: WBQWTTNQBIPRBR-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.01, ALogP 4.87, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CC(C)CN1CCN(c2cccc3ccoc23)CC1
InChIKey: ZQAWVHKEOGFWIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 258.36, ALogP 3.21, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): CCCc1nc2nc(O)c(O)nc2cc1Cl
InChIKey: WTMHEBWEAJZTJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 239.66, ALogP 2.04, HBA 5, HBD 2, PSA 79.13, QED 0.84
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIKey: POAAIJQVWHRDMG-MHWRWJLKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.57, ALogP 7.56, HBA 2, HBD 2, PSA 62.32, QED 0.37
Compound (SMILES): Oc1nc2nc(Cl)c(Cl)c(Cl)c2nc1O
InChIKey: KCCDHTSBIFKOEY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 266.47, ALogP 2.4, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): [O-][n+]1c(Cl)c(Br)cc2nc(O)c(O)nc21
InChIKey: QGCPSWBTIYQCSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 292.48, ALogP 1.09, HBA 5, HBD 2, PSA 93.18, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2c(OC)c1OC
InChIKey: MMRJGOKRGZAQNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 390.24, ALogP 4.16, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)nc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VMTAULBIEHYZSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC
InChIKey: FGCLAQLIXMAIHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.21, ALogP 4, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OC
InChIKey: DFWBDVRBHHFDNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1
InChIKey: VMGLSQQSTMVBST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 4.3, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): Cc1nc2nc(O)c(O)nc2cc1I
InChIKey: ZSDXFPYVSKYWPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.06, ALogP 1.35, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): CCCCOc1c(-c2cccc3[nH]c(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: YJGWWHHHKOOYNJ-CPNJWEJPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 3976.3 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.59, ALogP 7.75, HBA 2, HBD 2, PSA 62.32, QED 0.27
Compound (SMILES): Cc1c(Cl)cnc2nc(O)c(O)nc12
InChIKey: DSEFKRFEJDNAGA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 211.61, ALogP 1.4, HBA 5, HBD 2, PSA 79.13, QED 0.69
Compound (SMILES): CCCc1nc2nc(O)c(O)nc2c(C)c1Cl
InChIKey: LTMILILULWBODT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 253.69, ALogP 2.35, HBA 5, HBD 2, PSA 79.13, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: WWANYGDDKRZWHZ-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Roche group)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.74, ALogP 2.01, HBA 7, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: ORAQFYUOIXOWAO-VOULMWPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 615.78, ALogP 3.41, HBA 6, HBD 5, PSA 163.51, QED 0.21
Compound (SMILES): Cc1c(I)cnc2nc(O)c(O)nc12
InChIKey: AAMQEVXBTMCWFJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 303.06, ALogP 1.35, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2C(=O)NO)cc1
InChIKey: NENCWWVOMWLSRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.46, ALogP 1.88, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: XKRONJXEXGFBRZ-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.5, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: XRHPKJZWBNJDLW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.42, ALogP 5.28, HBA 3, HBD 3, PSA 83.9, QED 0.25
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: SBYHQPVTFYWZBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.29, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Br)c2cc1OC
InChIKey: WNZXENIFRJQCEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC
InChIKey: IPWGDOZPSOZFOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.24, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZWPCABJDUWYWJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.54, ALogP 4.72, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): Oc1nc2ncc(C(F)(F)F)c(Cl)c2nc1O
InChIKey: OOLIKXCCPHUITJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.58, ALogP 2.11, HBA 5, HBD 2, PSA 79.13, QED 0.76
Compound (SMILES): Cc1c(Br)cnc2nc(O)c(O)nc12
InChIKey: CUEPJLKZPWHSHG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.06, ALogP 1.51, HBA 5, HBD 2, PSA 79.13, QED 0.75
Compound (SMILES): CC(N)Cn1ccc2cc(Br)ccc21
InChIKey: UOWVUNAMIYCETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.14, ALogP 2.75, HBA 2, HBD 1, PSA 30.95, QED 0.88
Compound (SMILES): CC(N)Cn1ccc2cc(F)ccc21
InChIKey: DUUXOYARAAZWLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): [O-][n+]1cc(I)cc2nc(O)c(O)nc21
InChIKey: GYLZMIIEQMPGHI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 305.03, ALogP 0.28, HBA 5, HBD 2, PSA 93.18, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: MCNVTWIIWNZMGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: FKOOZPWZRRDRTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 4.3, HBA 5, HBD 1, PSA 80.95, QED 0.57
Compound (SMILES): C[n+]1c2ccccc2cc2[n-]c3ccccc3c21.Cl
InChIKey: PACBZNVVTJRUCN-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 232.29, ALogP 2.93, HBA 0, HBD 0, PSA 17.98, QED 0.43
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccccc3)cc3c(O)cccc32)c1
InChIKey: KLDBSKRGRHHDPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2032 nM (pChEMBL 5.690000057220459)
Descriptors: MW 398.47, ALogP 3.61, HBA 4, HBD 4, PSA 104.13, QED 0.29
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3ccccc3)cc3ccccc32)c1
InChIKey: IFUCZXGOBGOZSI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 382.47, ALogP 3.9, HBA 3, HBD 3, PSA 83.9, QED 0.35
Compound (SMILES): CC(N)Cn1ccc2ccc(F)cc21
InChIKey: WZMZEXSQEAPONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIKey: SCROZWCCSPRDIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 534.46, ALogP 5.65, HBA 4, HBD 4, PSA 104.13, QED 0.15
Compound (SMILES): Cc1c(Br)c[n+]([O-])c2nc(O)c(O)nc12
InChIKey: GVBZZTNZUFUGHO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 272.06, ALogP 0.75, HBA 5, HBD 2, PSA 93.18, QED 0.54
Compound (SMILES): [O-][n+]1cc(Cl)cc2nc(O)c(O)nc21
InChIKey: KCKQLSYPVKEZFW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 213.58, ALogP 0.33, HBA 5, HBD 2, PSA 93.18, QED 0.49