lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: CFNUHJGBPJBOFW-WCZMIMLLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4083.61
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3n3cccc23)c1
InChIKey: VONVAASQNGWAQZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 4.06, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): Nc1cccc(-c2nc3ccccc3n3cccc23)c1
InChIKey: WWIWNVKENUJKIC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 259.31, ALogP 3.74, HBA 3, HBD 1, PSA 43.32, QED 0.53
Compound (SMILES): Oc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: VAAZADVYJAGCEK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 3.86, HBA 3, HBD 1, PSA 37.53, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: KUBYZAUOQKANFA-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 4.06, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): Nc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: DUTKRZVXBMKLQN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 259.31, ALogP 3.74, HBA 3, HBD 1, PSA 43.32, QED 0.53
Compound (SMILES): CCNc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: OEUMSXQHYXCNBG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.37, ALogP 4.59, HBA 3, HBD 1, PSA 29.33, QED 0.6
Compound (SMILES): c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)c1cccn12
InChIKey: BWGHMWGOMCFBCW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.4, ALogP 3.99, HBA 4, HBD 0, PSA 29.77, QED 0.56
Compound (SMILES): c1cncc(-c2nc3ccccc3n3cccc23)c1
InChIKey: YYLFSLFSCWVKLI-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 245.28, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): c1ccc2c(c1)nc(-c1ccncc1)c1cccn12
InChIKey: OLVKAAAANOJZJE-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.28, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(O)cc1)c1cccn12
InChIKey: QOWGZWUDFYRFJC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 3.87, HBA 4, HBD 1, PSA 46.76, QED 0.61
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(N)cc1)c1cccn12
InChIKey: XYKNYNASOGBFBV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 289.34, ALogP 3.75, HBA 4, HBD 1, PSA 52.55, QED 0.57
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: UABSOOKPIHWMSR-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 276.3, ALogP 3.57, HBA 4, HBD 2, PSA 57.76, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: ZTFWMUHYFASVIP-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.29, ALogP 3.77, HBA 5, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)C)c2n1
InChIKey: DUAFIYPXHSCOJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: BLLWYDPLTKUBGO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.47
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: ABQDUXNFZMTZAH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.63, ALogP 5.5, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: UPDUXOXJKBYVOI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.68, ALogP 6.28, HBA 5, HBD 0, PSA 59.73, QED 0.26
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: QHQIQGXYMZENRU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.74, ALogP 7.06, HBA 5, HBD 0, PSA 59.73, QED 0.2
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)C(C)(C)C)c2n1
InChIKey: BKTJEOUEFGEBLZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.33, HBA 5, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)C(C)(C)C)c2n1
InChIKey: MORCSZYMZXOXQI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C(C)C)C(C)C)c2n1
InChIKey: XGYVAMKZONWDDO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC(C)C)CC(C)C)c2n1
InChIKey: PGSKMVYHZRENQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.63, ALogP 5.21, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C(C)CC)C(C)CC)c2n1
InChIKey: UXCORGGVCPQTJF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.63, ALogP 5.5, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)c3ccccc3)c2n1
InChIKey: AZMUKLMRLLUNFN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.74, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1
InChIKey: FXXXIMZIANBQLJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 5.13, HBA 5, HBD 0, PSA 59.73, QED 0.38
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(Cc3ccccc3)Cc3ccccc3)c2n1
InChIKey: YFAHDHFVMDIKQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 6.3, HBA 5, HBD 0, PSA 59.73, QED 0.22
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCC3)c2n1
InChIKey: VKMCUJOFJWFRGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 3.3, HBA 5, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCCC3)c2n1
InChIKey: ADEKSUYPDWVKGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.69, HBA 5, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCCCC3)c2n1
InChIKey: RJJCQFIKDHPNRC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO in rat C6 cell lysate by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.08, HBA 5, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): Nc1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: PELQZHZYRKUEPL-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): Nc1ccc(-c2nc3cc(F)ccc3n3cccc23)cc1
InChIKey: LIDCYMASVFNFNC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.3, ALogP 3.88, HBA 3, HBD 1, PSA 43.32, QED 0.54
Compound (SMILES): Nc1ccc(-c2nc3cc(F)c(F)cc3n3cccc23)cc1
InChIKey: HRXNUKWKUZJZJG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 295.29, ALogP 4.01, HBA 3, HBD 1, PSA 43.32, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(-c1cccnc1)c1cccn12
InChIKey: YOTHGRKRTYTRSN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)nc(-c1cccnc1)c1cccn12
InChIKey: ADKDYYZWEJOUDT-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 3.26, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1
InChIKey: OXXRMKKAGJYBBX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1nc(-c2ccccn2)cs1
InChIKey: JFJUPFXFDINWRD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 307.38, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1ccn(-c2ccccn2)n1
InChIKey: PNHHRWFIFSETRC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 290.33, ALogP 2.91, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): CN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1
InChIKey: CRPQUNBPUQJQJE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 340.43, ALogP 3.88, HBA 6, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-NSHDSACASA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-LLVKDONJSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1
InChIKey: DDEMFZYBCBJLRK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 387.47, ALogP 4.15, HBA 7, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1
InChIKey: YCRPNLDDGLKLJG-JTQLQIEISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.38, ALogP 3.46, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1
InChIKey: FFVHXLLNNNHUKW-AWEZNQCLSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.53, ALogP 4.03, HBA 6, HBD 2, PSA 83.8, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-2 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C[C@H](O)CC(C)C
InChIKey: PFGAVEWICNHWDW-OJQJCOIDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Caco2 cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-UKINTSNHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Caco2 cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 171.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-MWPQPVTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Caco2 cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FZTJERAWWYKCDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIKey: FBFCEASGGVTKEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.91, ALogP 3.57, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BLGAPWCYLDPMFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)n2)CC1
InChIKey: APLSHXFBXOJEDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JVFLXTNKVBOVBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: ONDLPAJKNFWPJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CCNCC1
InChIKey: UMHKPLNSKRNIJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: PAJUGXUVYBQAGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DGKDQGNOYZSJDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c(C)n2)CC1
InChIKey: HIMUEIQDEDWCOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: MKEZXJZAKPJGKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: YAZNPWINUJRGSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.92, ALogP 3.93, HBA 8, HBD 2, PSA 84.96, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: HXLBSRYLXTTYQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): CCOc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DLKLSEQEOIJHQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 480.96, ALogP 3.97, HBA 9, HBD 1, PSA 102.47, QED 0.45
Compound (SMILES): CCc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: GVBSYPNRBBBGNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1
InChIKey: BPFRWNTWHHVPFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): Cc1nn(C2CCN(CCO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WBXJUFGWKGSYIT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.98, ALogP 3.63, HBA 9, HBD 2, PSA 96.4, QED 0.45
Compound (SMILES): CNC(=O)CN1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: CPBLOMTVTOMHRT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(CC(=O)N(C)C)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FDWQWRCUIAECJN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.03, ALogP 3.73, HBA 9, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(C(=O)CO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WNDWJPYYIUKFOF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.96, ALogP 3.16, HBA 9, HBD 2, PSA 113.47, QED 0.45
Compound (SMILES): COCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: AHOSVWQBRHCKAW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 494.99, ALogP 3.81, HBA 9, HBD 1, PSA 102.47, QED 0.43
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: ILEKZDZXDKJKKW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.98, ALogP 3.12, HBA 9, HBD 2, PSA 119.26, QED 0.45
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-AWEZNQCLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-CQSZACIVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: URRXEWDNSQBJIA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIKey: OBLSISDDOFBSSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.36, ALogP 5.86, HBA 4, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4[nH]nnc4c3)c2c1
InChIKey: BADLCNNRJNFTPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.38, ALogP 2.65, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIKey: XEKDPXXEVXIHAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.44, ALogP 3.99, HBA 6, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: BCAKUFHSLVJJMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.38, ALogP 3.4, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccccc12
InChIKey: QDYGUGLJTQUUQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)NCC3CCOCC3)cc12
InChIKey: QLSAXYFWMHAMER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.47, ALogP 4.15, HBA 5, HBD 3, PSA 83.48, QED 0.61
Compound (SMILES): COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
InChIKey: XJOTURXACDUWHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: MTPGOBLNEBRILY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.3, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: HTDKYMMOSDHZSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.44, ALogP 4.18, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.46, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: RSWVUHGRSKMXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.46, ALogP 1.63, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: NKTVKMCHRMDFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 1.56, HBA 8, HBD 1, PSA 79.34, QED 0.64
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49