lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN(C)C)c2)c1
InChIKey: NBKUQVMLECAWLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.46, ALogP 2.76, HBA 4, HBD 1, PSA 45.39, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN)c2)c1
InChIKey: VBHYLMXKEWJPQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 284.41, ALogP 2.15, HBA 4, HBD 2, PSA 68.17, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCCN)c2)c1
InChIKey: LZJCJURIKFYTPI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.43, ALogP 2.54, HBA 4, HBD 2, PSA 68.17, QED 0.82
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
InChIKey: AVQUEPVPLWZPMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: BAILAIZRWKFZJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: HEAUHZMVJKXAQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.43, ALogP 3.43, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: ZVNKMLXKHZSKMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 316.42, ALogP 2.55, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: RYFZEWNGJTVNMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.44, ALogP 2.28, HBA 5, HBD 2, PSA 77.97, QED 0.82
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)n1
InChIKey: IAIPAOKEDSWUEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta 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): 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 human SERT S438T mutant expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 3811 nM (pChEMBL 5.420000076293945)
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 human SERT S438T mutant expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 9879 nM (pChEMBL 5)
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 human SERT S438T mutant expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay
Measurement: Ki = 5697 nM (pChEMBL 5.239999771118164)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant 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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant 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): Cc1cc2cccc(N[C@H]3CCNC3)c2[nH]c1=O
InChIKey: QXGZERHYHTXDCF-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 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-JTQLQIEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 158489.32 nM (pChEMBL 3.799999952316284)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant 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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 510.48, ALogP 5.32, HBA 4, HBD 0, PSA 59.08, QED 0.27
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (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 6.65, 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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
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: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: JNNUNYQLZKWFQJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 479.63, ALogP 5.13, HBA 6, HBD 0, PSA 46.42, QED 0.29
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: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation measured up to 20 mins by isoluminol-based chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2075.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: YZNCNHWANPBHMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.56, ALogP 4.04, HBA 6, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: DFHPWPGRLKWZOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.57, ALogP 4.1, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: ATOMZLGTVBAGNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.62, ALogP 5.22, HBA 6, HBD 0, PSA 46.42, QED 0.32
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ccccc5c4)nn3)CC2)c1Cl
InChIKey: YEPKUBSVJPPSQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.44, ALogP 6.01, HBA 5, HBD 0, PSA 37.19, QED 0.3
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5c(c4)Cc4ccccc4-5)nn3)CC2)c1Cl
InChIKey: NJOGRMMAMLWHAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.49, ALogP 6.43, HBA 5, HBD 0, PSA 37.19, QED 0.23
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIKey: FVHLWQUAXIQGNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 469.42, ALogP 5.34, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl
InChIKey: XGQOITWDCFSJIH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 481.43, ALogP 5.4, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc(-c5ccccc5)cc4)nn3)CC2)c1Cl
InChIKey: LIJZDQUYGUZHCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506.48, ALogP 6.52, HBA 5, HBD 0, PSA 37.19, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: RVHFWBPKTMLXIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.58, ALogP 3.68, HBA 7, HBD 1, PSA 66.65, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: NEGKSWMIZLWJGG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.62, ALogP 4.19, HBA 7, HBD 1, PSA 66.65, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccccc3)nn2)CC1
InChIKey: KOKVPXWLCVIJPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.52, ALogP 2.53, HBA 7, HBD 1, PSA 66.65, QED 0.62
Compound (SMILES): COc1ccccc1-c1cn(CCC(O)CN2CCN(c3ccccc3OC)CC2)nn1
InChIKey: LEVQMJILJZDTPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.54, ALogP 2.54, HBA 8, HBD 1, PSA 75.88, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: ZDGYKEJTDUCVRG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: JREWRGYSZHHIJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.57, ALogP 3.08, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OC(CCn1cc(-c2ccc3ccccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NABRVDOPGSXUEG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.44, ALogP 4.98, HBA 6, HBD 1, PSA 57.42, QED 0.39
Compound (SMILES): OC(CCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RRBRCSSGXLKDPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 522.48, ALogP 5.49, HBA 6, HBD 1, PSA 57.42, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: RGBNGNXRVODGQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.56, ALogP 3.01, HBA 7, HBD 2, PSA 82.44, QED 0.43
Compound (SMILES): OC(CCn1cc(-c2ccc3[nH]ccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HRFJJRGWVMXDND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 485.42, ALogP 4.31, HBA 6, HBD 2, PSA 73.21, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: WOZYNBSGWPZEBE-LAVLDKPHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1268.43