lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1nc2c(s1)CN(c1cncc(OC)c1)CC2
InChIKey: FAKCVIQSIHNJKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 333.42, ALogP 2.25, HBA 6, HBD 2, PSA 79.38, QED 0.9
Compound (SMILES): CCCOCCNC(=O)Nc1nc2c(s1)CN(c1cncc(OC)c1)CC2
InChIKey: HEZDNJBRVAQMFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 391.5, ALogP 2.66, HBA 7, HBD 2, PSA 88.61, QED 0.67
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(C(C)C)cn4)sc3C2)c1
InChIKey: IFZMBCZCFFLBPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 441.56, ALogP 3.25, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): CCCn1cnc(CCNC(=O)Nc2nc3c(s2)CN(c2cncc(OC)c2)CC3)c1
InChIKey: QICBTLRUKJIQBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 441.56, ALogP 3.08, HBA 8, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(C)C)cn4)sc3C2)c1
InChIKey: LXBHWFWHYWJUPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 455.59, ALogP 3.33, HBA 8, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)n1
InChIKey: IAIPAOKEDSWUEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 2, PSA 110.09, QED 0.53
Compound (SMILES): COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIKey: MFASFQBUVZVOCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human THP1 cells assessed as inhibition of CSF1-stimulated chemotaxis pre-incubated for 1 hr before MCP1 stimulation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.96, ALogP 3.59, HBA 8, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CCO)cn4)sc3C2)c1
InChIKey: WPGSHCKZFOLSEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 443.53, ALogP 1.66, HBA 9, HBD 3, PSA 117.43, QED 0.48
Compound (SMILES): CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: ARGHRTOHHSCKDO-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 581.43, ALogP 6.97, HBA 4, HBD 0, PSA 85.02, QED 0.12
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CNC(=O)CCc3ccc(N=[N+]=[N-])c(I)c3)ccc21
InChIKey: QJPUTTQWDXQYIH-LJAQVGFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 627.5, ALogP 6.74, HBA 4, HBD 1, PSA 90.33, QED 0.11
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CNC(=O)c3ccc(N=[N+]=[N-])c(I)c3)ccc21
InChIKey: URMNWEFDTSNZBD-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.45, ALogP 6.42, HBA 4, HBD 1, PSA 90.33, QED 0.13
Compound (SMILES): Cc1cc2ccccc2[nH]c1=O
InChIKey: POYSUXIHCXBJPN-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): Cc1cc2cccc(NCCN(C)C)c2[nH]c1=O
InChIKey: RIMSJTCQEYACPJ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 1.81, HBA 3, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CCCNc1cccc2cc(C)c(=O)[nH]c12
InChIKey: BUFBVKZLQYYFRK-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 2.66, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): Cc1cc2cccc(NCCO)c2[nH]c1=O
InChIKey: XZGNXEKDDMNKMX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 1.24, HBA 3, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): Cc1cc2cccc(NCCCO)c2[nH]c1=O
InChIKey: XTLFAPIKBRISIJ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.63, HBA 3, HBD 3, PSA 65.12, QED 0.7
Compound (SMILES): Cc1cc2cccc(NCc3ncc[nH]3)c2[nH]c1=O
InChIKey: XUWWQOHDYAVHBZ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.17, HBA 3, HBD 3, PSA 73.57, QED 0.67
Compound (SMILES): COCCNc1cccc2cc(C)c(=O)[nH]c12
InChIKey: ASQNPZYRFLUGDZ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.89, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): Cc1cc2cccc(NCCC(=O)O)c2[nH]c1=O
InChIKey: SGLTTZHIYLRRIB-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.72, HBA 3, HBD 3, PSA 82.19, QED 0.77
Compound (SMILES): Cc1cc2ccnc(NCCN(C)C)c2[nH]c1=O
InChIKey: DZLMXZRBZKJMKP-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 246.31, ALogP 1.21, HBA 4, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): Cc1cc2cccc(NCCCN(C)C)c2[nH]c1=O
InChIKey: DMHFWPATBJKDSY-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.35, ALogP 2.2, HBA 3, HBD 2, PSA 48.13, QED 0.81
Compound (SMILES): Cc1cc2ccnc(NCCCN(C)C)c2[nH]c1=O
InChIKey: OTJBQCGJWQJRHP-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.34, ALogP 1.6, HBA 4, HBD 2, PSA 61.02, QED 0.8
Compound (SMILES): Cc1cc2cccc(NC3CCNCC3)c2[nH]c1=O
InChIKey: XXTPMZQTGDZLRR-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.34, ALogP 2, HBA 3, HBD 3, PSA 56.92, QED 0.77
Compound (SMILES): Cc1cc2ccnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: WPUMQOWFWIAZCU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.32, ALogP 1.4, HBA 4, HBD 3, PSA 69.81, QED 0.76
Compound (SMILES): Cc1cc2cccc(N[C@@H]3CCNC3)c2[nH]c1=O
InChIKey: QXGZERHYHTXDCF-LLVKDONJSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 243.31, ALogP 1.61, HBA 3, HBD 3, PSA 56.92, QED 0.75
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC3)c2[nH]c1=O
InChIKey: KPHHDERHFQUUFU-SNVBAGLBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.3, ALogP 1.01, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): Cc1cc2cccc(N[C@H]3CCNC3)c2[nH]c1=O
InChIKey: QXGZERHYHTXDCF-NSHDSACASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 1.61, HBA 3, HBD 3, PSA 56.92, QED 0.75
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC3)c2[nH]c1=O
InChIKey: KPHHDERHFQUUFU-JTQLQIEISA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.3, ALogP 1.01, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): Cc1cc2ccnc(NCCC3CCNCC3)c2[nH]c1=O
InChIKey: DKJLCNSWZDVAGE-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 2.03, HBA 4, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): Cc1cc2ccnc(NCCC3CCCNC3)c2[nH]c1=O
InChIKey: NIULEHMHJZGLPA-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 2.03, HBA 4, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): Cc1cc2ccnc(NCC3CCNCC3)c2[nH]c1=O
InChIKey: WEJLIWSKNZZIOE-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.35, ALogP 1.64, HBA 4, HBD 3, PSA 69.81, QED 0.79
Compound (SMILES): Cc1cc2ccnc(NCC(C)(C)CN(C)C)c2[nH]c1=O
InChIKey: JEWSNXKAZBJPDQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.23, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCCNC3)c2[nH]c1=O
InChIKey: TVWBJJUILPZWHY-LLVKDONJSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.4, HBA 4, HBD 3, PSA 69.81, QED 0.76
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCC[C@H](N)C3)c2[nH]c1=O
InChIKey: MQYSXEOUIRORCB-RYUDHWBXSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.35, ALogP 1.91, HBA 4, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): Cc1cc2ccnc(NC[C@H]3CCNC3)c2[nH]c1=O
InChIKey: BOHBERLSIUVXQN-JTQLQIEISA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 1.25, HBA 4, HBD 3, PSA 69.81, QED 0.77
Compound (SMILES): Cc1cc2ccnc(NCC3CCCNC3)c2[nH]c1=O
InChIKey: JSLFYZQVSGHXSW-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.35, ALogP 1.64, HBA 4, HBD 3, PSA 69.81, QED 0.79
Compound (SMILES): Cc1cc2ccnc(NC3CCN(C)CC3)c2[nH]c1=O
InChIKey: NIICMSUPKVSZFI-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.35, ALogP 1.74, HBA 4, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): Cc1cc2ccnc(NC3CCN(C4CC4)CC3)c2[nH]c1=O
InChIKey: CRDRCMKBNWIBOT-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.39, ALogP 2.27, HBA 4, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COCCN1CCC(Nc2nccc3cc(C)c(=O)[nH]c23)CC1
InChIKey: UQKHCDGIPTXXED-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 1.75, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): COCCCN1CCC(Nc2nccc3cc(C)c(=O)[nH]c23)CC1
InChIKey: OCSIFYIIWGEOMT-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.43, ALogP 2.14, HBA 5, HBD 2, PSA 70.25, QED 0.79
Compound (SMILES): Cc1cc2ccnc(N[C@H]3C[C@H]4CC[C@@H](C3)N4C)c2[nH]c1=O
InChIKey: HBGWEOSHQILMON-BTTYYORXSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.39, ALogP 2.27, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3C[C@H]4CC[C@@H](C3)N4C)c2[nH]c1=O
InChIKey: HBGWEOSHQILMON-ZSOGYDGISA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 2.27, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1cc2c(-c3ccccc3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YTGHVJNUPGANNO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.06, HBA 4, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnc(NC4CCNCC4)c4[nH]c(=O)c(C)cc34)ccc21
InChIKey: ZGWQKTRTQCXCKS-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.51, ALogP 2.97, HBA 5, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): Cc1cc2c(-c3cccc(O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ZIUDQFYRAHNONU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 2.77, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): Cc1cc2c(-c3cccc4[nH]ncc34)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YHKSBZORCLMJLH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.45, ALogP 2.94, HBA 5, HBD 4, PSA 98.49, QED 0.44
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: FWHPYKRZYBFFND-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.41, ALogP 2.46, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1cc2c(-c3cn[nH]c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ZUCZIJHLVBFVIE-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 324.39, ALogP 1.79, HBA 5, HBD 4, PSA 98.49, QED 0.59
Compound (SMILES): Cc1cc2c(-c3ccncc3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: QZGLDVPFELWTRT-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 2.46, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccccn3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: FLDSXFZFESYKKQ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 2.46, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RTJRBYKZQSYWCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(C)C)cc2)C1=O
InChIKey: CQYKJVUODCCUQT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 588.59, ALogP 6.7, HBA 4, HBD 2, PSA 78.87, QED 0.17
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C)cc2)C1=O
InChIKey: NYDAVMSZHKTMQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.54, ALogP 5.89, HBA 4, HBD 2, PSA 78.87, QED 0.22
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccccc2)C1=O
InChIKey: HVYCXKDTGCMRAO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 546.51, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.23
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIKey: VCQICRASEKZXNI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 540.55, ALogP 5.74, HBA 4, HBD 1, PSA 70.08, QED 0.22
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O
InChIKey: SGRHEZHVPGWMIH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 576.53, ALogP 5.59, HBA 5, HBD 2, PSA 88.1, QED 0.21
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIKey: DNINFVCYBLXEAC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.46, ALogP 4.78, HBA 4, HBD 1, PSA 70.08, QED 0.3
Compound (SMILES): CCCc1c(OCCCCN2C(=O)NC(C)(c3ccc(OC)cc3)C2=O)ccc2c1COC2(C(F)(F)F)C(F)(F)F
InChIKey: TWLCNIINMXGTPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.55, ALogP 6.12, HBA 5, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c1COC2(C(F)(F)F)C(F)(F)F
InChIKey: YGKUGFMTEVIPTD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.48, ALogP 5.32, HBA 4, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c1OCCC2C(F)(F)F
InChIKey: WQAUTIGHUZYURS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.51, ALogP 4.9, HBA 4, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O
InChIKey: MLPPUXCCOGKAGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 646.62, ALogP 6.3, HBA 6, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(C(C)C)cc2)C1=O
InChIKey: WFUKSWRXHHZJPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 630.67, ALogP 7.65, HBA 4, HBD 2, PSA 78.87, QED 0.14
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: RCKQCCMFAJVUEW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 664.69, ALogP 8.2, HBA 4, HBD 2, PSA 78.87, QED 0.11
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(CC)(c2ccc(OC)cc2)C1=O
InChIKey: KBGHXGLDIMTDET-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.64, ALogP 6.93, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
InChIKey: QSFACCGBZLHVFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 646.62, ALogP 6.65, HBA 6, HBD 2, PSA 97.33, QED 0.14
Compound (SMILES): Cc1ccccc1NCc1cnc[nH]1
InChIKey: FDTGJDIQSWUTLR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 187.25, ALogP 2.33, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Cc1ccccc1NCc1ccncc1
InChIKey: PCXBRRFJAPAMFO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 198.27, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): c1cncc(-c2ccccc2NCc2ccncc2)c1
InChIKey: ZMOSESDPLYLRJR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.33, ALogP 3.76, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): c1ccc(-c2nc(CNCc3cccnc3)c[nH]2)cc1
InChIKey: KXVZAGNGTPQIGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 478630.09 nM (pChEMBL 3.319999933242798)
Descriptors: MW 264.33, ALogP 2.76, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCNCC(=O)N1CCn2cccc2C1c1cccc(Cl)c1
InChIKey: DGECYLLQPJGNOA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 317.82, ALogP 2.68, HBA 3, HBD 1, PSA 37.27, QED 0.94
Compound (SMILES): NCCCN(C(=O)c1ccccc1)c1ccccc1
InChIKey: PWOTVYBICZWUOI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1ccccc1OCC1CNCCO1
InChIKey: CHUROPRTMCQLIS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 223.27, ALogP 1.06, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): NCC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: IEROOQILFMDTCS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 242.28, ALogP 2.38, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): O=C(CCC1CCCC1)N1CCSC12CCNCC2
InChIKey: AVEVOUGZRSAUPZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 > 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 282.45, ALogP 2.61, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccccc1Cn1ccnc1CNC(C)C
InChIKey: IHXSUUAPXBDLCV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 147910.84 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 243.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): COc1ccc(C2NCCCn3cccc32)cc1
InChIKey: UFSKZOWPLMDYJO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 242.32, ALogP 2.58, HBA 3, HBD 1, PSA 26.19, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: JNNUNYQLZKWFQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 441.58, ALogP 4.57, HBA 6, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: HCHRWGMYPOWUFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.63, ALogP 4.99, HBA 6, HBD 0, PSA 46.42, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: YNWOBTVVUPPFAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.56, ALogP 3.9, HBA 6, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4cnccc4c3)nn2)CC1
InChIKey: QHKQWOMFBZYAFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.57, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5ccccc5c4)nn3)CC2)c1Cl
InChIKey: JEZRLUMTXPFWPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.44, ALogP 5.87, HBA 5, HBD 0, PSA 37.19, QED 0.31
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5c(c4)Cc4ccccc4-5)nn3)CC2)c1Cl
InChIKey: TZFNGJBTMKSJFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.49, ALogP 6.29, HBA 5, HBD 0, PSA 37.19, QED 0.24
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIKey: MMWBGBOMWXSDFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.42, ALogP 5.2, HBA 5, HBD 1, PSA 52.98, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: ZDQCZUNCBWFZGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 441.58, ALogP 4.71, HBA 6, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: FZFIBSDQQKUERM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.63, ALogP 5.13, HBA 6, HBD 0, PSA 46.42, QED 0.29
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc2ccccc2c1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIKey: JPUARTFOHZKSCN-CDBYGCFJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) by Fluo4 florescence based intracellular Ca2+ mobilization assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 721.94, ALogP 4.91, HBA 6, HBD 2, PSA 113.5, QED 0.24
Compound (SMILES): CCOC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: RULNAVVAQPAYPZ-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.45, ALogP 4.46, HBA 4, HBD 3, PSA 103.53, QED 0.38
Compound (SMILES): CNOC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Br)cc2)CC1C
InChIKey: RESGMVWDDFZYPG-JCJCGPQSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.46, ALogP 3.83, HBA 5, HBD 4, PSA 115.56, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: LWXJYTVTVMUJLQ-SFHVURJKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.32, ALogP 3.8, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: TZFMJFDRVVAJHI-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.35, ALogP 4.19, HBA 2, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: DHUGCFCCDJVBCM-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.9, ALogP 4.09, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CSc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1
InChIKey: JFYHULNQNQPNJG-FQEVSTJZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.54, ALogP 4.15, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)NN1CCCCNC1=O
InChIKey: KETVMWVCNGMZIZ-SFHVURJKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.36, ALogP 3.02, HBA 3, HBD 4, PSA 102.57, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
InChIKey: LXPAQFGVOQCEBR-BYBNLIPDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Allosteric antagonist activity against FPR2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2075.88
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]2C)cc1F
InChIKey: SBAJQPWGSQXOSA-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at androgen receptor (unknown origin)
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.44, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)COC)cc1F
InChIKey: SDAKIVUQFGIQBI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.47, ALogP 3.62, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]2(C)COC)cc1F
InChIKey: SDAKIVUQFGIQBI-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.47, ALogP 3.62, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)COC)cc1F
InChIKey: SDAKIVUQFGIQBI-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 797.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.47, ALogP 3.62, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)COCc2ccccc2)cc1F
InChIKey: UWGVZYZWEOJRNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 514.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 570.57, ALogP 5.19, HBA 5, HBD 1, PSA 85.67, QED 0.31
Compound (SMILES): CCOC(=O)CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NC)c(F)c1
InChIKey: GCRFHPOLROUWST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 235.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.51, ALogP 3.93, HBA 6, HBD 1, PSA 102.74, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)CO)cc1F
InChIKey: PXWOLEBJLIDVSQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at androgen receptor (unknown origin)
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.44, ALogP 2.96, HBA 5, HBD 2, PSA 96.67, QED 0.52