lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1/CD74 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyrosine Kinase Activity: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA in Angeles, T. S. et al., Anal. Biochem. 1996, 236, 49-55, which is incorporated herein by reference. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) as reported in rotin, D. et al., EMBO J. 1992, 11, 559-567, which is incorporated by reference, can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of EuN1 labeled PT66 antibody (Perkim Elmer #AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10). The plate is gently agitated and after thirty minutes, the fluorescence of the resulting solution can be measured (for example using EnVision 2100 multilabel plate reader from Perkin Elmer).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of wild type ROS1 (unknown origin)
Measurement: Ki < 0.025 nM (pChEMBL 10.60200023651123)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 L2026M mutant (unknown origin)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 G2032R mutant (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK F1174L mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK C1156Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK G1269A mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK S1206Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK L1152R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK G1202R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type EML4/ALK 1151Tins mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of L1196M mutant (unknown origin)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(OCC2COc3ccccc3O2)cc1-c1ccsc1)C(=O)O
InChIKey: LIFOMKVRGVDGEU-ZYZRXSCRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant FTase (unknown origin) by spectrofluorimetric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.61, ALogP 4.57, HBA 7, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccoc1)C(=O)O
InChIKey: IOWWMQOXRBENNS-KRWDZBQOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant FTase (unknown origin) by spectrofluorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.56, ALogP 3.1, HBA 8, HBD 4, PSA 147.55, QED 0.35
Compound (SMILES): C[N+](C)(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: PASGEHUZOLMKLZ-NSVAZKTRSA-O
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 759.98, ALogP -1.15, HBA 9, HBD 12, PSA 309.45, QED 0.02
Compound (SMILES): CN(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: FYFIQPOMCZFNLW-KLJDGLGGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 744.94, ALogP -1.29, HBA 10, HBD 12, PSA 312.69, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2ccccc12
InChIKey: LIURIBSBVUMOJS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.71, ALogP 1.59, HBA 7, HBD 7, PSA 130.47, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: GKCFRWPIRKUATO-GNKBHMEESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 730.92, ALogP -1.64, HBA 10, HBD 13, PSA 321.48, QED 0.03
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK L1196M mutant (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of CD74-ROS1 (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell viability
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of SLC34A2-ROS1 (unknown origin) expressed in human HCC78 cells assessed as reduction in cell viability
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of ROS1-SLC34A2 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of ROS1/CD74 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK F1174L mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK C1156Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK G1269A mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK S1206Y mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK L1152R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK G1202R mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK 1151Tins mutant (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): Cc1ccc(=O)n(CC2(O)CCN(Cc3cc(C)c(O)c(C)c3)CC2)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: GHBHGDBTJBEWTI-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 357.45, ALogP 1.9, HBA 6, HBD 2, PSA 78.59, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cc(C2CCCN2C)ccn1.O=CO
InChIKey: UWYUNWLEIDBOCM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 2.33, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Clc1ccc(C2(CNC3=NCCN3)CCCCC2)cc1.I
InChIKey: JEEIATLEROBTEA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 84994.71 nM (pChEMBL 4.070000171661377)
Descriptors: MW 291.83, ALogP 3.09, HBA 3, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): Fc1ccc(C2(CNC3=NCCN3)CCCC2)cc1.I
InChIKey: LIXMEHOZSXFTDJ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.34, ALogP 2.19, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCCCCO)c2ccccc12
InChIKey: UGHBAICDASCCIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in B6SJL mouse brain membrane after 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.45, ALogP 5.19, HBA 3, HBD 1, PSA 42.23, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccncc2)ccc1OC
InChIKey: CZCHMGRCEXJPTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.43, ALogP 2.87, HBA 6, HBD 2, PSA 99.94, QED 0.69
Compound (SMILES): O=C(O)CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: BYIVGHIYNFQIJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 5.28, HBA 3, HBD 1, PSA 59.3, QED 0.36
Compound (SMILES): CC(O)CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LLFBQQHYZJTRAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in B6SJL mouse brain membrane after 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 357.45, ALogP 5.19, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIKey: JLOAJISUHPIQOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Assay: The ability of test compounds to displace 3H-raclopride at the D2s receptor can be determined on membranes from D2s-transfected CHO cells (Bmax 13 pmol/mg protein). An assay can use a standard 96-well glass-fiber filter plate to retain radioligand bound by the receptor. Retained 3H can be determined in a TopCount scintillation plate counter following the addition of a liquid scintillant to each well. Compounds can be evaluated for their potency using competition curve analysis, resulting in calculated Ki values.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.41, ALogP 3.13, HBA 4, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: XSPCNQCXKLBQPJ-HRZVIGLNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of his-strep-tagged HDAC8 (unknown origin) expressed in SF9 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.43, ALogP 2.44, HBA 5, HBD 4, PSA 84.83, QED 0.38
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(N)=O)cc1
InChIKey: GSUOTZHCHGUHCC-HRZVIGLNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of his-strep-tagged HDAC8 (unknown origin) expressed in SF9 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 349.43, ALogP 2.42, HBA 4, HBD 3, PSA 78.59, QED 0.74
Compound (SMILES): O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-YHBROIRLSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase (unknown origin) using 4-HPP as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2cccc3[nH]c(=O)ccc23)c1C1CC1
InChIKey: RAXYIGUUSAQMES-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as change in intracellular pH by pH-sensitive BCECF-AM fluorescence probe method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.36, ALogP 1.21, HBA 5, HBD 4, PSA 129.65, QED 0.42
Compound (SMILES): Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12
InChIKey: JEFQSGODDXULMW-SECBINFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.37, ALogP 2.91, HBA 7, HBD 3, PSA 121.97, QED 0.45
Compound (SMILES): CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC
InChIKey: FBIPGCRLBUAKTF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 3.89, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC
InChIKey: AOZLMMDVJOGGEQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.62, ALogP 4.52, HBA 9, HBD 1, PSA 123.9, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CO)s2)cc1OC
InChIKey: PVOOROPJFWOORR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 451.48, ALogP 3.03, HBA 9, HBD 2, PSA 140.89, QED 0.39
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2ccccc12
InChIKey: ALQFAGFPQCBPED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in B6SJL mouse brain membrane after 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 0.395 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.44, ALogP 6.17, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12
InChIKey: NRYXTTFKQXSWLA-SNVBAGLBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.38, ALogP 2.7, HBA 7, HBD 3, PSA 104.9, QED 0.47
Compound (SMILES): Fc1cnc(N2CCN(Cc3cnc(-c4ccccc4)[nH]3)CC2)nc1
InChIKey: GKLMXCIEUYGUNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.39, ALogP 2.33, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cc1coc2c1CC[C@@H](C)C2
InChIKey: YGWKXXYGDYYFJU-SSDOTTSWSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 150.22, ALogP 2.71, HBA 1, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1
InChIKey: XTFWUNVBJAOKDW-UIOOFZCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculosomes in presence of 1 mM NADPH
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.58, ALogP 5.07, HBA 3, HBD 2, PSA 52.15, QED 0.53
Compound (SMILES): COc1ccnc(C[S@+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN)s2)cc1OC
InChIKey: IXIGNBSHCYBEDA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.5, ALogP 3, HBA 9, HBD 2, PSA 146.68, QED 0.39
Compound (SMILES): O=C(O)[C@H]1O[C@@H](OC(=O)[C@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TUBQAJBXTWIXFX-CLCCAKIRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 30 mins followed by substrate addition measured after 2 mins
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 483.93, ALogP 0.94, HBA 9, HBD 4, PSA 136.76, QED 0.46
Compound (SMILES): Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: UBAQJMHJQGDBBO-RMKNXTFCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of his-strep-tagged HDAC8 (unknown origin) expressed in SF9 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.43, ALogP 3.01, HBA 3, HBD 4, PSA 91.14, QED 0.39
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1C#CC1CC1
InChIKey: KFWMCPHFJZDJRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 by whole blood assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.5, ALogP 1.22, HBA 6, HBD 2, PSA 132.63, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: MLRYWGXYDWMAGZ-RIJOFNGHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 785.63, ALogP 4.11, HBA 11, HBD 6, PSA 218.02, QED 0.15
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1O
InChIKey: IMIUKXZVUAUOBR-GFILMBHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate by HPLC-MS/MS method
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 632.62, ALogP 5.97, HBA 4, HBD 1, PSA 67.33, QED 0.42
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: PNFMEGSMKIHDFZ-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 546.14, ALogP 5.92, HBA 3, HBD 1, PSA 50.44, QED 0.32
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
InChIKey: HAVFFEMDLROBGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.39, ALogP 2.65, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIKey: IOKIRBHBKCBKDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.37, ALogP 2.86, HBA 5, HBD 1, PSA 75.29, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1
InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of human CYP1A2 phenacetin O-deethylase activity
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 456.6, ALogP 3.8, HBA 8, HBD 0, PSA 67.9, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIKey: PPKWGSTVAQFAGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC
InChIKey: MGCUGQVBCWHPAL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.46, ALogP 2.67, HBA 6, HBD 2, PSA 113.99, QED 0.4
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1
InChIKey: GVEYXGXQOWEQFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.47, ALogP 1.52, HBA 7, HBD 3, PSA 102.32, QED 0.71
Compound (SMILES): CC(C)C#Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)(F)F
InChIKey: PEUFSBMWHNXVLR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 by whole blood assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 518.54, ALogP 2.79, HBA 6, HBD 2, PSA 132.63, QED 0.54
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C[C@H]1OC1(C)C
InChIKey: CTTGKZJUGYVDAB-SOMVAKOISA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 456.54, ALogP 0.63, HBA 8, HBD 3, PSA 148.47, QED 0.45
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C[C@@H]1OC1(C)C
InChIKey: CTTGKZJUGYVDAB-LSIKWFGESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 456.54, ALogP 0.63, HBA 8, HBD 3, PSA 148.47, QED 0.45
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PCYLEFFJTKIWON-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant CYP2C8 (unknown origin) treated with AMG 853
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 625.5, ALogP 5.73, HBA 6, HBD 4, PSA 142.03, QED 0.21
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C[C@@H]1OC1(C)C
InChIKey: UORZAQJPDFQMKM-XUQSTKQNSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 440.54, ALogP 1.51, HBA 7, HBD 2, PSA 128.24, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Substrate inhibition of human recombinant UGT1A1 assessed as IRI-O-5-monoglucuronide formation incubated for 5 mins prior to UDPGA addition measured after 90 mins by Eadie-Hoftsee plot analysis
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JXIKYYSIYCILNG-HBWRTXEVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 60 mins followed by 4NPA addition
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.28, ALogP 1.71, HBA 8, HBD 5, PSA 145.55, QED 0.4
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: QBDVVYNLLXGUGN-XGTBZJOHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 424.54, ALogP 2.3, HBA 6, HBD 2, PSA 115.71, QED 0.46
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)CO
InChIKey: XVDQGGLGAFFNJF-IRALCKFWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.54, ALogP 1.27, HBA 7, HBD 3, PSA 135.94, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: VOZMMIFGJRFSNT-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of his-strep-tagged HDAC8 (unknown origin) expressed in SF9 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.44, ALogP 3.31, HBA 2, HBD 3, PSA 70.91, QED 0.46
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1
InChIKey: QPCFTEORHPYSBL-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.45, ALogP 3.35, HBA 8, HBD 2, PSA 128.04, QED 0.41
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: UWRJTEUTWJCBSE-PRFNVREFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.54, ALogP 1.41, HBA 7, HBD 3, PSA 135.94, QED 0.38
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C[C@H]1OC1(C)C
InChIKey: UORZAQJPDFQMKM-PWQRGLHASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 activity in HUVEC assessed as inhibition of cell proliferation by MTT assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.54, ALogP 1.51, HBA 7, HBD 2, PSA 128.24, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIKey: BCKXLBQYZLBQEK-KVVVOXFISA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.45
Compound (SMILES): OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc(O)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: UHORDSFKUFJGMW-KNJMJIDISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Biological Assays: The SGLT2 functional assay was designed to detect the inhibition of methyl-alpha-D glucopyranoside (AMG a non-metabolizable form of glucose) uptake via the SGLT2 transporter. The SGLT2 transporter recovers glucose from the proximal tubules of the kidney; its inhibition results in sugar wasted in the urine. The positive control compound, Phlorizin, is a known inhibitor of glucose uptake for SGLT2 and was used for comparing the high percent effect of SGLT2 inhibition of the test compounds.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 408.83, ALogP 0.66, HBA 7, HBD 5, PSA 119.61, QED 0.5
Compound (SMILES): OCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: KWZZYAKRBYRQTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.91, ALogP 6.5, HBA 6, HBD 2, PSA 80.41, QED 0.28
Compound (SMILES): Cn1cc(C(N)=O)ccc1=O
InChIKey: JLQSXXWTCJPCBC-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -0.52, HBA 3, HBD 1, PSA 65.09, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN
InChIKey: MUXSMSOGTBJZDC-JYRVWZFOSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.37, ALogP 1.95, HBA 3, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-WAABAYLZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: LIZNIAKSBJKPQC-GDNBJRDFSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.43, ALogP 2.6, HBA 3, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HBLWMMBFOKSEKW-BHWDSYMASA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2-mediated estradiol-17beta-D-glucuronide formation using inside-out membrane vesicles by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.27
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.24, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1
InChIKey: SXHQUGJSTGOXMD-UHFFFAOYSA-N
Target: UDP-glucose 6-dehydrogenase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P0C0F4
Assay: Inhibition of Streptococcus pyogenes UDPGDH expressed in Escherichia coli assessed as inhibitior constant after 20 to 120 secs by UV-VIS spectroscopic analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 184.18, ALogP -0.4, HBA 3, HBD 4, PSA 97.3, QED 0.42
Compound (SMILES): CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1
InChIKey: AKOAEVOSDHIVFX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition Assay: Six test compound concentrations (0.1, 0.25, 1, 2.5, 10, 25 μM in DMSO; final DMSO concentration=0.3%) are incubated with human liver microsomes (0.1 mg/mL) and NADPH (1 mM) in the presence of the probe substrate bupropion (110 μM) for 5 min at 37° C. The selective CYP2B6 inhibitor, ticlopidine, is screened alongside the test compounds as a positive control.
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C(CCCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZNOLNAPJKOYTHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 357.86, ALogP 5.23, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: HEPUBAGOKRIZEO-PPPUBMIESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-SJORKVTESA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIKey: MJUVRTYWUMPBTR-MRXNPFEDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508 deletion mutant (unknown origin) expressed in mouse NIH/3T3 cells assessed as increase in cAMP/genistein-dependent current amplitude incubated for 10 mins at 37 degC by patch clamp method
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 520.5, ALogP 3.4, HBA 7, HBD 4, PSA 113.18, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in baculosomes containing NADPH reductase by fluorescence based Pan-Vera VividC450 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 2.92, HBA 3, HBD 3, PSA 74.93, QED 0.69
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RZUOCXOYPYGSKL-GOSISDBHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.87, ALogP 3.16, HBA 8, HBD 2, PSA 97.86, QED 0.48