lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RCIPAKCKICXLHJ-FSSWDIPSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 580.69, ALogP -1.12, HBA 6, HBD 10, PSA 240.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: DQGZETSEMMTKEW-HKBOAZHASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 566.67, ALogP -1.51, HBA 6, HBD 10, PSA 240.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@@H]2SC[C@H](NC(=O)CNC(=N)N)C(=O)N21
InChIKey: XLFXGMWRVFGFJJ-ONTIZHBOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 553.69, ALogP -0.27, HBA 6, HBD 7, PSA 193.52, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1C(=O)N(CCc2ccc3ccccc3c2)C[C@H]2SC[C@@H](NC(=O)CNC(=N)N)C(=O)N21
InChIKey: XLFXGMWRVFGFJJ-RZUBCFFCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 553.69, ALogP -0.27, HBA 6, HBD 7, PSA 193.52, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1CS[C@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
InChIKey: HGYUYJQQLQGKKL-VABKMULXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 538.72, ALogP 1.64, HBA 5, HBD 6, PSA 164.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1CS[C@@H]2CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(=N)N)N2C1=O
InChIKey: HGYUYJQQLQGKKL-XPWALMASSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation proximity-based functional assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 538.72, ALogP 1.64, HBA 5, HBD 6, PSA 164.42, QED 0.14
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2c(C)csc2C3)cc1
InChIKey: OVCZLIGVWMQNBT-ZBUVYOTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.68, ALogP 6.37, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1
InChIKey: GVLXLJVMLUUFMS-LBDPGJCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.66, ALogP 6.13, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: IYJZRZIDVYDIHE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus GyrB assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(Nc2cccc(O)c2)c(C(=O)Nc2cccnc2)cn1
InChIKey: UNPWBBYTMMYTPY-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.44
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1
InChIKey: NHLOTGIWHZMOCX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus GyrB assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.47, ALogP 3.63, HBA 7, HBD 4, PSA 126.5, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1NCCCC1C2
InChIKey: QNEFWYSQFKTFTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.3, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C)C2
InChIKey: MJOABFWEIOVMIY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.64, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Oc1cc2c(cc1O)C1NCCCC1C2
InChIKey: QIWLGVDDXIYFFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 1.69, HBA 3, HBD 3, PSA 52.49, QED 0.56
Compound (SMILES): CN1CCCC2Cc3cc(O)c(O)cc3C21
InChIKey: CMNWERCMEQHPQT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 2.04, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(C)=O)C2
InChIKey: JLHICCFTKKWGMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.56, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(=S)NCCN1CCCCC1)C2
InChIKey: BGYBSOCHWMXEFL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.59, ALogP 3.37, HBA 4, HBD 1, PSA 36.97, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C1C(CCCN1C(=S)Nc1ccc(F)c(F)c1F)C2
InChIKey: XLXJZBOXDPPJGG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 4.83, HBA 3, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): c1c2c(cc3c1OCO3)C1NCCCC1C2
InChIKey: JFXHPCAKMLEPSV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.01, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: COEIHSXPAHBTHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.29, ALogP 2.35, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: ABNCXZLRMPDLES-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.38, ALogP 4.1, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(CN1CCCC2Cc3cc4c(cc3C21)OCO4)Nc1ccccc1
InChIKey: MPGOCIONUJWYAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCN(CC)C(=O)CN1CCCC2Cc3cc4c(cc3C21)OCO4
InChIKey: XQNGTLZCIPFWMM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.43, ALogP 2.59, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(CN1CCCC2Cc3cc4c(cc3C21)OCO4)N1CCCCC1
InChIKey: KOMBVWYSNHEPIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C1NCCCC1C2
InChIKey: OFFWYGWZRZMLQI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.29, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1C(CCCN1C)C2
InChIKey: REOUOAFXFYANBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 2.63, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)C1NCCCC1C2
InChIKey: IYBRRNJPOMRINZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 1.99, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): CN1CCCC2Cc3ccc(O)cc3C21
InChIKey: DIDKRKZDPMOUPT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.33, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C1C(CCCN1C(C)=O)C2
InChIKey: LOOWWSAZIWKCIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.55, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOC(=O)CCC(=O)N1CCCC2Cc3ccc(OC)cc3C21
InChIKey: LZIRRRVTYSMSIN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 2.87, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCNC21
InChIKey: NEDNGBQPORHEBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.73, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCN(C)C21
InChIKey: FEZSMNVWDVMGQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.29, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1cc2c(cc1Cl)CC1CCCNC21
InChIKey: XHDNAIUOGWZVTP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.7, ALogP 2.64, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN1CCCC2Cc3cc(Cl)c(O)cc3C21
InChIKey: WAIIEGCUZOAHGT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.73, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCN(C(C)=O)C21
InChIKey: GPGJBCLOWDPBPE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCNC(=O)N1CCCC2Cc3cc(Cl)c(OC)cc3C21
InChIKey: FGPNNXXGXLBTGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.81, ALogP 3.39, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)no1
InChIKey: ODVKEUNDHWFSOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 20 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.44, ALogP 4.47, HBA 5, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2cccc(Oc3ccc4nccn4n3)c2)no1
InChIKey: VRNLJQHAJGRGJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.43, ALogP 3.99, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): Cc1nc2c(N3CCNCC3)cccc2n1S(=O)(=O)c1ccccc1
InChIKey: MAYQIFVKVAUMPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.45, ALogP 1.99, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: BRPJJHCWAMSMTO-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C[C@@H]1CCC2=C(C1)Oc1cc(O)ccc1C2(C)C
InChIKey: PPSQLDLKFJHMTI-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 244.33, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CCc1cc2c(cc1O)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: OCUXWFGPRPQPMZ-LLVKDONJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 272.39, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cc1c(O)ccc2c1OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: DCFDBKAHTLOFTA-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 258.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): Cc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: WIVRCLNIDINBEF-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 258.36, ALogP 4.45, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C(C1CC1)N1CCNCC1
InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 154.21, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC1CN2
InChIKey: NLJJDGMMYFQBFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC2CCC(C1)N2
InChIKey: BGQXOWCDCVCZJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05901
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: ZPKNMZAFLNWMDU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.83, ALogP 5.41, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1ccc(Br)cc1
InChIKey: SHNXBKMYRCRCHQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.22, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: ZOPVXVNGASGEIR-FOKLQQMPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.28, ALogP 5.25, HBA 3, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: DSTKQECXQMKQLN-WSDLNYQXSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.28, ALogP 4.7, HBA 3, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: UMSBQBXESMWNSM-LQKURTRISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.99, ALogP 3.98, HBA 5, HBD 3, PSA 97.27, QED 0.35
Compound (SMILES): CC(Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PWBTYBHLXLDUDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.83, ALogP 4.86, HBA 7, HBD 1, PSA 120.39, QED 0.34
Compound (SMILES): CC[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: WGSOZDLVXMXSND-UQCMEGJUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.45, ALogP 7.08, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC[C@@H](c1ccncc1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YQWBAIDBNDOTEM-VQKGGZGBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.45, ALogP 7.08, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CC(C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: BAKOCZVLYDLEAG-KJXAQDMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.36, ALogP 5.94, HBA 2, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: VXQMEGLYMWVBHB-UOLLFOIHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 991.34, ALogP 5.22, HBA 18, HBD 4, PSA 219.5, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
InChIKey: CALHFQHOBJNLIX-RSBYQUQBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 772.05, ALogP 5.03, HBA 14, HBD 3, PSA 174.38, QED 0.1
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)oc2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: SURPJLFAOFPPJO-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 1.84, HBA 7, HBD 1, PSA 101.08, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: DVYLRKDZWSHBKD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.48, ALogP 2.71, HBA 5, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: CNLMBYPZGDUYJM-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 348.41, ALogP 1.57, HBA 6, HBD 2, PSA 103.73, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: MQHAWRVUQAHXHW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 390.49, ALogP 2.63, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=S)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: UCPVBZXFUMZZMU-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.51, ALogP 2.95, HBA 7, HBD 1, PSA 75.8, QED 0.71
Compound (SMILES): Cn1c(=O)c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: JMFONLSPFSQMSR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 390.45, ALogP 0.94, HBA 8, HBD 1, PSA 109.94, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)c3ccccc3nc21
InChIKey: RULYAGZICRXLBV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ncnc21
InChIKey: FMKHFRGVEQUFSX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cccc21
InChIKey: NBRHWHDAXPAUCR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.45, ALogP 2.19, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2cccc(C#N)c2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: HUKUQPYCQIHMSG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C#N)cc2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: XPRNENDCGIYDIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2Cl)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: PWZDGWJJGOKLAW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 1, PSA 69.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: FIIPNBJWYDYRBN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.42, ALogP 1.85, HBA 6, HBD 1, PSA 69.08, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: BBTXEGSELBZBAA-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.88, ALogP 2.24, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): Cn1c(=O)n(Cc2ccc3ccccc3c2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: QSXOCSQAIKLKHL-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC(N)C3)ccnc21
InChIKey: DCTPEGLNKBNHLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.8, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC[C@@H](N)C3)ccnc21
InChIKey: BOAKHZLGSZWTBV-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.41, ALogP 1.19, HBA 7, HBD 1, PSA 92.87, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: LBAGNMNWIAWTLK-WQRHYEAKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 333.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.41, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: TYANKAOAMQYNHL-BOPFTXTBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.38, ALogP 3.47, HBA 3, HBD 4, PSA 103.09, QED 0.53
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: OXLZSXPAMKADPP-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 = 675.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.83, ALogP 4.12, HBA 3, HBD 4, PSA 103.09, QED 0.49