lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1
InChIKey: ZKCYSGROENURLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.95, ALogP 4.6, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1
InChIKey: MKXQYFMHEXHGPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.6, ALogP 4.74, HBA 6, HBD 1, PSA 68.08, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1
InChIKey: ZORVXMXEAAELIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.94, ALogP 4.86, HBA 6, HBD 1, PSA 53.52, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccc(F)c(Cl)c1
InChIKey: WJLWVXDGXZCYGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 440.95, ALogP 4.81, HBA 6, HBD 2, PSA 56.32, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1
InChIKey: OANXWUNQGWUAEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 451.98, ALogP 5.3, HBA 5, HBD 1, PSA 44.29, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIKey: YUAALFPUEOYPNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.07, ALogP 3.61, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1
InChIKey: VLCWMAWGVHBIGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 480.02, ALogP 4.07, HBA 7, HBD 2, PSA 76.63, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1S(=O)(=O)N1CCCC1
InChIKey: ROMWGAVCDHKSEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 524.67, ALogP 3.87, HBA 7, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: OIZOEFZBWPPINW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 528.63, ALogP 3.7, HBA 7, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1
InChIKey: QGBJUFFSIXSITO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.57, ALogP 4.43, HBA 7, HBD 2, PSA 76.63, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1
InChIKey: DCLWKCJKXWHUIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.05, ALogP 4.6, HBA 7, HBD 2, PSA 76.63, QED 0.49
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1
InChIKey: BKXXTRBEIQTIRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.03, ALogP 4.26, HBA 7, HBD 3, PSA 85.42, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: VEBSKSLIQGSHRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.11, ALogP 4.15, HBA 8, HBD 2, PSA 93.7, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCOCC4)n3)cc2)CC1
InChIKey: QORUQTSRXZQJSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 576.1, ALogP 3.52, HBA 9, HBD 2, PSA 102.93, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: UZBAAHPJEABJQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 560.1, ALogP 4.29, HBA 8, HBD 2, PSA 93.7, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(Cl)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
InChIKey: ARIVBAVKNANYQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.55, ALogP 4.8, HBA 8, HBD 2, PSA 93.7, QED 0.4
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1
InChIKey: PQVCIZQDFPORHR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 297.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 353.92, ALogP 5.32, HBA 2, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(Br)c1
InChIKey: NGCDRWFHXXLNGR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 293.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 398.37, ALogP 5.43, HBA 2, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: DHIRQTHUNQENSZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.5, ALogP 4.98, HBA 2, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CCc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: UBXQVTPWWLPNGM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 347.53, ALogP 5.23, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: HXZJSAFVSYFVCZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 361.55, ALogP 5.79, HBA 2, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCCc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: YCFSKQRZJMJUPV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 361.55, ALogP 5.62, HBA 2, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: GSKAZNHRONBUMO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 352.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.47, ALogP 5.69, HBA 2, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): COc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: DTPIDQKYHNSHGQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 149.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.5, ALogP 4.68, HBA 3, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): CSc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: DWSIPCNOFQEYRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 520.4 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.57, ALogP 5.39, HBA 3, HBD 1, PSA 26.02, QED 0.45
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(OC(F)(F)F)c1
InChIKey: SNNFOFIJRLLKSP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 403.47, ALogP 5.57, HBA 3, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): CC(=O)c1cccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: ZGYXCWKDIBIHKZ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 519.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.52, ALogP 4.33, HBA 4, HBD 2, PSA 80.39, QED 0.43
Compound (SMILES): CC(=O)c1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: FYVIRCUVQLOZOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 185.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.51, ALogP 4.87, HBA 3, HBD 1, PSA 43.09, QED 0.48
Compound (SMILES): CC(=O)c1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: LQHRETDBVKGSEW-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 271.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.52, ALogP 4.33, HBA 4, HBD 2, PSA 80.39, QED 0.43
Compound (SMILES): CC(=O)c1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: DZFYZDOPDLNQGE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.51, ALogP 4.87, HBA 3, HBD 1, PSA 43.09, QED 0.48
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1
InChIKey: UNQGPYNRFJJJJD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.88, ALogP 5.41, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: CYKPIMPUPKXTNO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: RPNHICMPPMSPNL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 335.88, ALogP 5.41, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CC[C@@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: SNWPAIZRMSCBKP-JOCHJYFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 359.47, ALogP 4.52, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: GSGATAFHWZDEFM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 315.46, ALogP 5.07, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1O)C(=O)O
InChIKey: LWWRFJPKYKXGSD-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 1978.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.48, ALogP 3.83, HBA 4, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccc(O)c1)C(=O)O
InChIKey: YRZUVFQUSAVADR-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.48, ALogP 3.83, HBA 4, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(O)c1
InChIKey: ADYMGXUUCQNFFP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.47, ALogP 4.38, HBA 3, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): N#Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: FCSWXHOCMJBZFW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 450.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.48, ALogP 4.54, HBA 3, HBD 1, PSA 49.81, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIKey: YHNZZKJGERGDQX-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.56, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YFPOEFGJMGESDL-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.58, ALogP 4.64, HBA 4, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RZPQNQHLKGKIQH-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.61, ALogP 4.51, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DGXNMDKWOLELKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 2526 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)c1
InChIKey: GQDGUEQVALMWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
Measurement: Ki = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.55, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: DXNXJXNGSQGOER-KDURUIRLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.68, ALogP 5.47, HBA 8, HBD 1, PSA 107.06, QED 0.34
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: ACCXEVDGIPNJDN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 555.68, ALogP 5.08, HBA 8, HBD 1, PSA 107.06, QED 0.37
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: WLNRSXUPQQKTNY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.67, ALogP 5.22, HBA 8, HBD 1, PSA 107.06, QED 0.35
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: KIBCHNCQTPWSGC-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.63, ALogP 5.27, HBA 7, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: UCEWQSGJSJZKKB-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 549.62, ALogP 5.4, HBA 7, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4nccs4)c3)cc2)CC1
InChIKey: RSQVANLBVQMPIA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.69, ALogP 5.33, HBA 8, HBD 1, PSA 107.06, QED 0.34
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ncc(F)s4)c3)cc2)CC1
InChIKey: KESKXWPXUFDYPI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.68, ALogP 5.47, HBA 8, HBD 1, PSA 107.06, QED 0.32
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: BNFLBFHMZHLXSI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 578.69, ALogP 7.27, HBA 7, HBD 1, PSA 94.59, QED 0.2
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nc(C(C)(C)C)cs2)c1
InChIKey: LLTXSJJPXCSNBM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 540.71, ALogP 6.77, HBA 7, HBD 1, PSA 94.59, QED 0.3
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)NC2=NC(=O)CS2)c1
InChIKey: MXICWTQJUFSFHD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.6, ALogP 4.12, HBA 7, HBD 1, PSA 111.13, QED 0.54
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIKey: MPTPCIISFSPKKK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.6, ALogP 5.05, HBA 7, HBD 1, PSA 99.52, QED 0.42
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: HCOXEGAMJSNLLP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.59, ALogP 5.11, HBA 7, HBD 1, PSA 107.48, QED 0.41
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nccn3ccnc23)c1
InChIKey: JZAUIMMPSNHUHI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.6, ALogP 5.06, HBA 8, HBD 1, PSA 111.89, QED 0.31
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIKey: DGCABLZAVGULFA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.64, ALogP 4.14, HBA 8, HBD 1, PSA 111.99, QED 0.41
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: HWWUXSYCHUCGPO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 526.62, ALogP 3.83, HBA 8, HBD 1, PSA 111.99, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(-c3cccnc3)cc2c1=O
InChIKey: UEXHMVRTCMQTTN-LJQANCHMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 2.63, HBA 7, HBD 2, PSA 116.62, QED 0.52
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: ILQNYZWFPNGSDX-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: OAPBQIHODIGRHH-NRIOWHEZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human prostate cancer membrane by gamma counting
Measurement: IC50 = 16.51 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1841.92
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: PPOIXHLLHOJLEZ-JUNAJILQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I][D-Trp6]GnRH1 from GnRH receptor expressed in human prostate cancer membrane by gamma counting
Measurement: IC50 = 15.73 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1925.05
Compound (SMILES): CC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccncc1
InChIKey: HEOLLXTZKUGTHA-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by colorimetry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.77, ALogP 3.54, HBA 3, HBD 0, PSA 45.56, QED 0.81
Compound (SMILES): CC1=N/C(=C/c2ccccc2O)C(=O)N1Cc1ccncc1
InChIKey: RCVALVHGOXOHCE-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by colorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.33, ALogP 2.59, HBA 4, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: TZDLGJXKWSQSTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 416.56, ALogP 3.77, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIKey: GHYCZFFOTFFEPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor after 60 mins
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.54, ALogP 3.68, HBA 4, HBD 2, PSA 88.4, QED 0.79
Compound (SMILES): CN(CCO)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YELUQKWRFGRRHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.63, ALogP 3.05, HBA 5, HBD 2, PSA 91.64, QED 0.66
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCO
InChIKey: KOIMCUUFJKMCIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.63, ALogP 3.09, HBA 5, HBD 3, PSA 100.43, QED 0.52
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCCCO
InChIKey: CSNVKOLUWSVDLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.69, ALogP 3.87, HBA 5, HBD 3, PSA 100.43, QED 0.44
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCOCCO
InChIKey: FNGVLPWXPCQDOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.66, ALogP 2.72, HBA 6, HBD 3, PSA 109.66, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: VRSHIHMJAASMBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.67, ALogP 3.27, HBA 5, HBD 2, PSA 83.44, QED 0.61
Compound (SMILES): CC(=O)NCCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: OBDRKUNUNOFFRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 486.66, ALogP 2.85, HBA 5, HBD 3, PSA 109.3, QED 0.49
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O
InChIKey: AZIWIICQCIRNGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.59, ALogP 2.8, HBA 5, HBD 3, PSA 117.5, QED 0.58
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(N)=O
InChIKey: CTFOQGZLZBBNRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.6, ALogP 2.2, HBA 5, HBD 3, PSA 123.29, QED 0.58
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(O)CC1
InChIKey: HZXIPPZNWZAVHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.67, ALogP 3.58, HBA 5, HBD 2, PSA 91.64, QED 0.67
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)O)CC1
InChIKey: BHENDAXILJTYPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.68, ALogP 3.92, HBA 5, HBD 2, PSA 108.71, QED 0.6
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(N)=O)CC1
InChIKey: YNBLMNMHRYWGHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.7, ALogP 3.32, HBA 5, HBD 2, PSA 114.5, QED 0.61
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
InChIKey: MRBFULQPDSHXRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.42, ALogP 2.12, HBA 8, HBD 1, PSA 94.53, QED 0.55
Compound (SMILES): CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: XXBLGSVNTHIXLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.45, ALogP 2.61, HBA 8, HBD 1, PSA 94.53, QED 0.53
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIKey: KERDWBUKORLQKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 3.58, HBA 8, HBD 1, PSA 94.53, QED 0.43
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
InChIKey: LRWHVVRSHKMVRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.42, ALogP 2.03, HBA 10, HBD 1, PSA 137.67, QED 0.3
Compound (SMILES): CCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: AORKCBGQZSCTGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 427.45, ALogP 2.51, HBA 10, HBD 1, PSA 137.67, QED 0.28
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIKey: HXJASLNMNAXSTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.49, ALogP 3.48, HBA 10, HBD 1, PSA 137.67, QED 0.22
Compound (SMILES): COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3C)c(=O)c3c(C)noc23)cc1
InChIKey: IFYXHUCCIJQGBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.45, ALogP 2.13, HBA 9, HBD 1, PSA 103.76, QED 0.51
Compound (SMILES): CCn1c(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: YCCMRLJQVUFDES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.48, ALogP 2.61, HBA 9, HBD 1, PSA 103.76, QED 0.49
Compound (SMILES): COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c3c(C)noc23)cc1
InChIKey: XBDLMRNVSGJGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 460.52, ALogP 3.58, HBA 9, HBD 1, PSA 103.76, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2cc3ccccc3cc2O)cc1OC
InChIKey: SRMBOAQKSVKTGG-JVWAILMASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of GST-tagged HIV1 integrase and C-terminal His6-tagged HIV1 integrase dimerization after 3 hrs by AlphaScreen-based dimerization assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 449.51, ALogP 3.42, HBA 6, HBD 3, PSA 109.25, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: NVWRPIGSBGEKRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.39, ALogP 3.74, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: BXODXEHPCOWZET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 4.44, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: WPCVYQHINPOSJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.48, ALogP 4.83, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: ZTXDXPUMWKTHBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: LRDXVFUDWHNKCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.45, ALogP 4.74, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)OC(C)C)cc3)c2cc1OC
InChIKey: LUKCMJKDYJFFPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: TYIAEQRPJACAIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: WMWSTVYFFWEFCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: XKVWMAQCLBUICD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.87, ALogP 5, HBA 7, HBD 2, PSA 94.6, QED 0.56