lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCCN(CCNc2nc3c(s2)C(=O)CCC3)C1.Cl
InChIKey: VTYGVPHWBJKBTR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.2, HBA 5, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccc3)o2)cc1
InChIKey: JQQURXNULCDCHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 268.34, ALogP 4.03, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Fc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: AZWQLJSYYIGLNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: IYVWYIATVWHVEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 38320 nM (pChEMBL 4.420000076293945)
Descriptors: MW 313.34, ALogP 3.94, HBA 6, HBD 0, PSA 82.06, QED 0.4
Compound (SMILES): Nc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: IORJIPAMCFZHNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.36, ALogP 3.61, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: AMBTUIJOXREWFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 38430 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.39, ALogP 4.43, HBA 5, HBD 0, PSA 48.15, QED 0.63
Compound (SMILES): COc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIKey: AMNMNCDIOSLFSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 298.37, ALogP 4.04, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1
InChIKey: RQZNTKKDONSPRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.45, ALogP 5.33, HBA 4, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Cc1ccc(-c2nnc(SCc3ccccc3)o2)c(O)c1
InChIKey: VLLLMNKBBRVQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 34250 nM (pChEMBL 4.460000038146973)
Descriptors: MW 298.37, ALogP 4.04, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3ccccc3)o2)c1
InChIKey: AEWHWKPGZKWULH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
Measurement: IC50 = 26060 nM (pChEMBL 4.579999923706055)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: ACCWAOKNDZJAQS-WBWMCNGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes
Measurement: Ki = 322.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IZDCSALITLBJNW-LQIWJUJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.52, ALogP 4.52, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: KGFUJNANWKDXND-VNZMSGEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YLZBDJILWFIFDQ-WBWMCNGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebrum membranes
Measurement: Ki = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: RRSGRTDKSYKZRP-NPBSGPTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.57, ALogP 5.42, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: PVRBNOJOCABNBR-LXLYTFERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.59, ALogP 5.47, HBA 3, HBD 1, PSA 36.36, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YKWZMWSXXRXFPC-HNPKZYAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.56, ALogP 5.02, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YJJLLHJSPMLHJN-RFYMFKDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.59, ALogP 5.41, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1.Cl
InChIKey: SRIIFFBJIKZICS-RSAXXLAASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: PEABPLRDQOVVPY-RSAXXLAASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.48, ALogP 0.96, HBA 7, HBD 2, PSA 115.42, QED 0.75
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C(F)(F)F)n2n1.Cl
InChIKey: ADFWQFJFNRSYOA-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.45, ALogP 1.67, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(O)n2n1.Cl
InChIKey: PVGFUYDYHGKZFX-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 399.46, ALogP 0.36, HBA 8, HBD 3, PSA 135.65, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(C(C)(C)C)nn12.Cl
InChIKey: NZILINNYLMUKCX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.56, ALogP 1.95, HBA 7, HBD 2, PSA 115.42, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(-c3ccccc3)nn12.Cl
InChIKey: GLDDOAUDNLQSLK-FYZYNONXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.55, ALogP 2.32, HBA 7, HBD 2, PSA 115.42, QED 0.56
Compound (SMILES): Cc1nc2cc(C(C)(C)C)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: KXWIMWYJNMEWPT-LMOVPXPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.59, ALogP 2.26, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: FUYLHAUNTIPMFN-BDQAORGHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.58, ALogP 2.63, HBA 7, HBD 2, PSA 115.42, QED 0.55
Compound (SMILES): Cc1cc2nc(C)c(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: WRHGFRFXIHOFOX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.51, ALogP 1.27, HBA 7, HBD 2, PSA 115.42, QED 0.74
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in baculovirus-infected Sf9 insect cells using H-Ala-Pro-AFC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: SXTDBNDGQWAIKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cl.Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: OFJDLSDRRRGLBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Nc1nc2ccccc2nc1NCc1ccc(CN2CCCCC2)cc1
InChIKey: XMBIGMNPFKJLSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.47, ALogP 3.81, HBA 5, HBD 2, PSA 67.07, QED 0.73
Compound (SMILES): Nc1nc2ccccc2nc1NCC(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: TYDKBJXZEDRZNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 390.49, ALogP 3.25, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): Nc1nc2ccccc2nc1NCC(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: DAMWQHITIPFXAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 376.46, ALogP 2.86, HBA 6, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): Nc1nc2ccccc2nc1NCCOc1ccc(CN2CCCCC2)cc1
InChIKey: RYDVGAFXMZFSBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1599 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 3.69, HBA 6, HBD 2, PSA 76.3, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc(OCCNc2nc3ccccc3nc2N)cc1
InChIKey: GLCQRAIQXFEUAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.48, ALogP 3.54, HBA 6, HBD 2, PSA 76.3, QED 0.56
Compound (SMILES): Nc1nc2ccccc2nc1NCCCOc1ccc(CN2CCCCC2)cc1
InChIKey: HOYJXUATANBPSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.52, ALogP 4.08, HBA 6, HBD 2, PSA 76.3, QED 0.56
Compound (SMILES): Nc1nc2ccccc2nc1C(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: CFJDEWCPARUOPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Nc1nc2ccccc2nc1C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: MTDODFSDMGLTDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.42, ALogP 3.06, HBA 5, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): Nc1nc2ccccc2nc1CNc1ccc(CN2CCCCC2)cc1
InChIKey: OSHFDBMABRTSHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.47, ALogP 3.81, HBA 5, HBD 2, PSA 67.07, QED 0.73
Compound (SMILES): Nc1nc2ccccc2nc1/N=C/c1ccc(CN2CCCCC2)cc1
InChIKey: OABSCYUVGRKVNB-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.45, ALogP 3.95, HBA 5, HBD 1, PSA 67.4, QED 0.73
Compound (SMILES): Nc1nc2ccccc2nc1NCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: DGEIRSMNKQIVMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 390.49, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.6
Compound (SMILES): NC1=Nc2ccc(Oc3ccccc3)cc2CN1CCC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ZHZIZFNYUMYNFD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.58, ALogP 4.57, HBA 5, HBD 2, PSA 79.95, QED 0.68
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: YASPBSWTXDWFLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: BWQUMDSADVOLFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.58, ALogP 4.53, HBA 4, HBD 0, PSA 20.64, QED 0.5
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: MDLQDZAGZXYYJT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition Assay: The inhibitory activity of the enzyme acetylcholinesterase (AChE) was evaluated by the Ellman method (Biochem. Pharmacol. 1961, 7, 88) using an electric eel as an AChE neuronal model (Electrophorus electricus) and acetylthiocholine iodide (0.35 mM) as substrate. The reaction took place in a final volume of 3 mL of a 0.1 M phosphate buffer solution, pH 8.0, containing 0.035 units of AChE and used a 0.35 mM solution of 5,5'-dithio-bis(2-nitrobenzoic acid) (DTNB) to produce the 5-thio-2-nitrobenzoic acid anion. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 10 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the AChE activity. After this time, the substrate was added to 0.35 mM acetylthiocholine iodide, from a 10 mM stock solution. Loss of color was observed at 412 nm in a spectrophotometric reader having 96 well plates.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.61, ALogP 4.92, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ADCBAOTWERXLAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.64, ALogP 5.31, HBA 4, HBD 0, PSA 20.64, QED 0.31
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: FGYIUWXDEDSRJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.66, ALogP 5.7, HBA 4, HBD 0, PSA 20.64, QED 0.27
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: DPUKGNVEMIXJJV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition Assay: The inhibitory activity of the enzyme acetylcholinesterase (AChE) was evaluated by the Ellman method (Biochem. Pharmacol. 1961, 7, 88) using an electric eel as an AChE neuronal model (Electrophorus electricus) and acetylthiocholine iodide (0.35 mM) as substrate. The reaction took place in a final volume of 3 mL of a 0.1 M phosphate buffer solution, pH 8.0, containing 0.035 units of AChE and used a 0.35 mM solution of 5,5'-dithio-bis(2-nitrobenzoic acid) (DTNB) to produce the 5-thio-2-nitrobenzoic acid anion. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 10 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the AChE activity. After this time, the substrate was added to 0.35 mM acetylthiocholine iodide, from a 10 mM stock solution. Loss of color was observed at 412 nm in a spectrophotometric reader having 96 well plates.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.61, ALogP 4.58, HBA 4, HBD 0, PSA 20.64, QED 0.46
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ZOKJNFBIMVLFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.64, ALogP 4.97, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: SLRSNCWUOFPURJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.62, ALogP 3.83, HBA 5, HBD 0, PSA 23.88, QED 0.35
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccco3)c(-c3ccco3)nc2n1
InChIKey: JCLZEXPXKYRGIV-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 506.61, ALogP 6.04, HBA 9, HBD 2, PSA 118.55, QED 0.24
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3cccs3)c(-c3cccs3)nc2n1
InChIKey: UQHUKJZLCWQNFZ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 538.74, ALogP 6.97, HBA 9, HBD 2, PSA 92.27, QED 0.2
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n1
InChIKey: JZKVNQHQWTWXFP-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 528.66, ALogP 5.64, HBA 9, HBD 2, PSA 118.05, QED 0.24
Compound (SMILES): CC1(C)CCCN(CCNc2nc3ccccc3s2)C1.Cl
InChIKey: IRGSIDBHKOGBRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 289.45, ALogP 3.83, HBA 4, HBD 1, PSA 28.16, QED 0.93
Compound (SMILES): CC1(C)CCCN(CCNc2nccs2)C1.Cl
InChIKey: FCGUONPZLCJUDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 239.39, ALogP 2.68, HBA 4, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): CC1(C)CCCN(CCCCN2CCCC(C)(C)C2)C1.Cl
InChIKey: ZMZRCVSXEDZUMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes without cerebellum
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.5, ALogP 4.01, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3sccc32)C1.O=C(O)C(=O)O
InChIKey: NVSQCFOBNAKGHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity to sigma1 receptor in rat brain membranes
Measurement: Ki > 3960 nM (pChEMBL 5.4019999504089355)
Descriptors: MW 291.5, ALogP 5.07, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIKey: LNXTWHVWHFMXPB-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.3, ALogP 2.6, HBA 6, HBD 2, PSA 116.49, QED 0.27
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)c1
InChIKey: RTRSMVXYVQLTTI-KHPPLWFESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.34, ALogP 2.39, HBA 8, HBD 2, PSA 142.79, QED 0.18
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)c(C(=O)OC)c1
InChIKey: LAZUNEFYQCDDLS-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.37, ALogP 3.82, HBA 5, HBD 2, PSA 99.42, QED 0.37
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1
InChIKey: IYKUBGQVTQQVJG-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.36, ALogP 3.96, HBA 5, HBD 2, PSA 99.42, QED 0.36
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(C(=O)OC)c1
InChIKey: XOPXQXURHPEAAC-VLGSPTGOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.82, ALogP 4.48, HBA 5, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(C(=O)OC)c1
InChIKey: GCQDAIAICFECST-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.82, ALogP 4.48, HBA 5, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(Cl)cc2)c(C(=O)OC)c1
InChIKey: GLZNASWGBPMHKU-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.82, ALogP 4.48, HBA 5, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(OC(F)(F)F)c2)c(C(=O)OC)c1
InChIKey: BBBMODJVEHBRHP-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.37, ALogP 4.72, HBA 6, HBD 2, PSA 108.65, QED 0.29
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(F)c2)c(C(=O)OC)c1
InChIKey: NNRXCZHMINPEMX-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.36, ALogP 3.96, HBA 5, HBD 2, PSA 99.42, QED 0.36
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2F)c(C(=O)OC)c1
InChIKey: NTVZXBSUEDTOAT-VLGSPTGOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.35, ALogP 4.1, HBA 5, HBD 2, PSA 99.42, QED 0.35
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccnc2)c(C(=O)OC)c1
InChIKey: XOPHCAOZWYJOPW-MSUUIHNZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.36, ALogP 3.22, HBA 6, HBD 2, PSA 112.31, QED 0.37
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2C)c(C(=O)OC)c1
InChIKey: OIPUTBUJAIRBAM-HNENSFHCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 382.39, ALogP 4.27, HBA 5, HBD 2, PSA 99.42, QED 0.35
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)nc2)c(C(=O)OC)c1
InChIKey: AFAXDEUHEXMYCV-NXVVXOECSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.35, ALogP 3.36, HBA 6, HBD 2, PSA 112.31, QED 0.27
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)c(F)c2)c(C(=O)OC)c1
InChIKey: YHCVBMQPNXWGEN-SDXDJHTJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.35, ALogP 4.1, HBA 5, HBD 2, PSA 99.42, QED 0.35
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cc(F)c(F)c(F)c2)c(C(=O)OC)c1
InChIKey: JFLKTFZLLSLRCN-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.34, ALogP 4.24, HBA 5, HBD 2, PSA 99.42, QED 0.26
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2OC)c(C(=O)OC)c1
InChIKey: ONKGUCSWSRJDLD-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.39, ALogP 3.97, HBA 6, HBD 2, PSA 108.65, QED 0.33
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(\O)CC)cc2C(=O)OC)c1
InChIKey: WUPLBVXSBHSLCA-VXPUYCOJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.43, ALogP 4.22, HBA 6, HBD 2, PSA 108.65, QED 0.31
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCO3)c(C(=O)OC)c1
InChIKey: AYNGYNCANVHFQN-MSUUIHNZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.38, ALogP 3.55, HBA 7, HBD 2, PSA 117.88, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(OC)c2)c(C(=O)OC)c1
InChIKey: VNVNQFDJQZJISQ-HNENSFHCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.4, ALogP 3.83, HBA 6, HBD 2, PSA 108.65, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)c(C(=O)OC)c1
InChIKey: OUGUUUCKXPNNCF-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 408.41, ALogP 3.6, HBA 7, HBD 2, PSA 117.88, QED 0.34
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(OC(F)F)c2)c(C(=O)OC)c1
InChIKey: SYAJNHRYNBOLJZ-ZCXUNETKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.38, ALogP 4.43, HBA 6, HBD 2, PSA 108.65, QED 0.3
Compound (SMILES): CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(OC3CCC3)c2)c(C(=O)OC)c1
InChIKey: XAMYELDHYFXKCL-DQRAZIAOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydroorotate dehydrogenase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.47, ALogP 4.76, HBA 6, HBD 2, PSA 108.65, QED 0.29
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CCC3
InChIKey: HBWXPQZQCDQNND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human unphosphorylated N-terminal-His6 tagged VEGFR2 catalytic domain using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate after 60 mins by mobility shift assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.28, ALogP 3.05, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): O=C1N/C(=N/c2nc3ccccc3s2)S/C1=C\c1cccc(O)c1
InChIKey: WLPAALQPEOKXME-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: CERPXAWHPJKQQI-QOEWUMFVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 2.88, HBA 5, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: DBMUFNHYHPYPAN-FGCACJFISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.57, ALogP 3.88, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NDXHKZREOPRWCR-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LXIKXYLAOXWTDX-KBSZCIAZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 2.87, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: IRIPWGCQFPPQHK-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.53, ALogP 3.13, HBA 5, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: PHPSNQYNGUADLO-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 3.52, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: JSMUWCDLWMNLAD-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.48, ALogP 3.58, HBA 5, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: YZMIJJQYZQSGDI-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.47, ALogP 2.7, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: WEOQVAPKGAQVKA-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.92, ALogP 3.22, HBA 5, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: YHJBLRWHDZKBEA-WANHOSFCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 4.23, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: MJZIWFVCQYONPT-BUWFCSEKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 3.46, HBA 6, HBD 2, PSA 96.3, QED 0.36
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: ADSFRWQOVWVKOK-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.53, ALogP 2.71, HBA 6, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CRRKEJYWVKHLIJ-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 3.28, HBA 5, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MYRBEESOULJTOW-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.6, ALogP 3.84, HBA 5, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: QRVTYTUOOOVOOR-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.63, ALogP 4.23, HBA 5, HBD 2, PSA 77.84, QED 0.36
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: ILMFKXVUHOLDBJ-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 4.3, HBA 5, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: QVVZCHHQLGNDIY-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 3.42, HBA 5, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MVEMMBOSLWSLRW-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CNIZRWKAPUNIBQ-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.53, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: ZIITVQOTJQQBNL-BCYJJVOOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.59, ALogP 4.54, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: MVMGLBVDIRQELW-HNSSNFPDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.62, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: SLVHGRRYWCUFLN-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 4.99, HBA 3, HBD 2, PSA 60.77, QED 0.29
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: XIYJUZDXEOVVOG-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 4.11, HBA 3, HBD 2, PSA 60.77, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: AKRBADWPYNKQNE-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.59, ALogP 4.12, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIKey: SJTWUBFMJFGENT-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counter
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.6, ALogP 3.84, HBA 4, HBD 2, PSA 60.77, QED 0.33