lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ncc(CN2CCCC(Nc3ccc4c(c3)OCCO4)C2)s1
InChIKey: LGAKYYQQPDOXCQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 374.51, ALogP 3.06, HBA 7, HBD 1, PSA 49.86, QED 0.87
Compound (SMILES): Nc1nc(CC(=O)N2CCCC(CCc3cccc(F)c3)C2)cc(=O)[nH]1
InChIKey: OLACLFCZNBCSBY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13807.93 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.42, ALogP 1.91, HBA 4, HBD 2, PSA 92.08, QED 0.85
Compound (SMILES): O=C(O)C1c2nc[nH]c2CCN1CC(c1ccccc1)c1ccccc1
InChIKey: NABOODUQVTYHQX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6207.75 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.42, ALogP 3.23, HBA 3, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIKey: QGFOAZUHSXWUEJ-ZWKOTPCHSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.51, ALogP 1.71, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CNc1ncc(CN(C)C(=O)c2cccc(-n3cccn3)c2)cn1
InChIKey: YVBSIAITIVCOSK-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.37, ALogP 1.98, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CN3CCCC3)c2)cc1
InChIKey: XRCDZHYVZAQOAA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.4, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(CCC1CCN(C2CCSCC2)CC1)NCC1CCCO1
InChIKey: PRGRMWUMZNGCFX-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.53, ALogP 2.67, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2nc(CN(C)Cc3snnc3C)ccc2c1
InChIKey: FUJNIKNALWIMBG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51297.29 nM (pChEMBL 4.289999961853027)
Descriptors: MW 341.44, ALogP 2.99, HBA 6, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): CNC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: ARMXYDOMZQKJGD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 65697.25 nM (pChEMBL 4.179999828338623)
Descriptors: MW 339.48, ALogP 3.6, HBA 4, HBD 1, PSA 31.65, QED 0.92
Compound (SMILES): NC(=O)c1csc(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIKey: FWXBWEDUDMIZCV-VXGBXAGGSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.45, ALogP 0.77, HBA 6, HBD 2, PSA 82.69, QED 0.84
Compound (SMILES): CCn1cc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)cc1C#N
InChIKey: PLPAZELUFOFRTM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 51769.92 nM (pChEMBL 4.289999961853027)
Descriptors: MW 316.37, ALogP 2.9, HBA 6, HBD 1, PSA 96.35, QED 0.8
Compound (SMILES): COC(=O)c1ccc2ccn(CC3CCCCO3)c(=O)c2c1
InChIKey: OZXNETJEQLZEML-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 = 38226.23 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.34, ALogP 2.36, HBA 5, HBD 0, PSA 57.53, QED 0.82
Compound (SMILES): CCc1cc(N2CC(N3CCCCC3C)C2)n2nccc2n1
InChIKey: NCTQFMFKZLMYEF-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.42, ALogP 2.35, HBA 5, HBD 0, PSA 36.67, QED 0.87
Compound (SMILES): O=C1CN(Cc2cn(CC3CCCN(C4CCSCC4)C3)nn2)CCN1
InChIKey: JMPJNAUGLOECMA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.55, ALogP 0.82, HBA 7, HBD 1, PSA 66.29, QED 0.82
Compound (SMILES): O=C(O)C1c2nc[nH]c2CCN1Cc1ccccc1-c1ccccc1
InChIKey: BKGVCLYYCJAVOG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.26, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC1(C)CN(CCC(=O)NCc2cccc(Cl)c2)CC[C@]1(C)O
InChIKey: HXAFVPXOQVQCKT-SFHVURJKSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.88, ALogP 2.83, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): COc1c(F)cc(-c2cn(CCn3c(C)cc(C)nc3=O)nn2)cc1Cl
InChIKey: QKTYRMPZHBYKHF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.81, ALogP 2.62, HBA 7, HBD 0, PSA 74.83, QED 0.68
Compound (SMILES): Cc1nn(C)cc1-c1ccnc(N(C)Cc2ccoc2)n1
InChIKey: QIOACHXSWYDBSP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 2.41, HBA 6, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): CCOCCN1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1
InChIKey: PZWUJAYWWIZXNK-UXHICEINSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.51, ALogP 1.38, HBA 5, HBD 2, PSA 47.97, QED 0.78
Compound (SMILES): CCn1ncnc1C1CC(=O)NCc2nc(N3CCCC3)sc21
InChIKey: CQBJOGBRKGYXGM-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.43, ALogP 1.51, HBA 7, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): Cc1cc2ccccc2n1CCC(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZIEDDIBWMHEBQY-HNNXBMFYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 1.82, HBA 3, HBD 1, PSA 68.33, QED 0.94
Compound (SMILES): c1ccc2c(c1)CCN(c1nc(-c3ccncc3)nc3c1CCNC3)C2
InChIKey: OQFPEZQQAFYSMI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 9690.7 nM (pChEMBL 5.010000228881836)
Descriptors: MW 343.43, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1cccn(CC(=O)N2CCC3(CCNCC3)C2)c1=O
InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 0.46, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): CCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(-n3cccn3)cc1)C2
InChIKey: OVAOIAXMYRFXEZ-AZUAARDMSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33216.54 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.47, ALogP 3.18, HBA 4, HBD 0, PSA 24.3, QED 0.84
Compound (SMILES): CC(C)n1ccnc1CNC(=O)c1cccc(CCC(C)(C)O)c1
InChIKey: WBAKMUVUWMOHBI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 3.1, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): COc1cccc2c1OCCCN(c1nc(N)nc3c1CCNC3)C2
InChIKey: PRWWDUMKQZSETA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32087.23 nM (pChEMBL 4.489999771118164)
Descriptors: MW 341.42, ALogP 1.5, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CCc1ocnc1C(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: BPWUCSQUOMBJRJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53996.97 nM (pChEMBL 4.269999980926514)
Descriptors: MW 335.41, ALogP 3.35, HBA 4, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): CCN(CCN(C)C)c1nc(CCN)nc2sc(C)c(C)c12
InChIKey: NTXGBKSSLPMIBJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 36344.43 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.49, ALogP 2.2, HBA 6, HBD 1, PSA 58.28, QED 0.85
Compound (SMILES): N#Cc1cccnc1N1CCCC(CO)(Cc2cccc(Cl)c2)C1
InChIKey: DZYWGLQVADDMPZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 23526.27 nM (pChEMBL 4.630000114440918)
Descriptors: MW 341.84, ALogP 3.43, HBA 4, HBD 1, PSA 60.15, QED 0.93
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand binding assay (DRD2)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): COCCCN(C)C(=O)Cn1cccc(OC)c1=O
InChIKey: OQRBVWVRSQUKGR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 57469.21 nM (pChEMBL 4.239999771118164)
Descriptors: MW 268.31, ALogP 0.35, HBA 5, HBD 0, PSA 60.77, QED 0.67
Compound (SMILES): CNc1cc(-c2ccc(COCCN)cc2)c2cc[nH]c2n1
InChIKey: VTLYORKIEOSNPB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 96967.16 nM (pChEMBL 4.010000228881836)
Descriptors: MW 296.37, ALogP 2.75, HBA 4, HBD 3, PSA 75.96, QED 0.61
Compound (SMILES): O=C(NCc1cnn2cccnc12)c1cccc(CC2CCNCC2)c1
InChIKey: VJIXFHKPSUDGQR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 39274.29 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.44, ALogP 2.2, HBA 5, HBD 2, PSA 71.32, QED 0.74
Compound (SMILES): Cn1cc(-c2ccnc(NCC3CCN(Cc4ccccc4)C3)n2)cn1
InChIKey: VBKIEDIWFGJWGQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 60566.97 nM (pChEMBL 4.21999979019165)
Descriptors: MW 348.45, ALogP 2.81, HBA 6, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): NCC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)C1
InChIKey: QBYGIQHUJDCEQF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25615.46 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.46, ALogP 3.2, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): COCCN1CCCC2(CCN(c3nccnc3N(C)C)C2)C1=O
InChIKey: IBIHYODFOSSXFD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 333.44, ALogP 1.01, HBA 6, HBD 0, PSA 61.8, QED 0.8
Compound (SMILES): c1ccc(-c2cc(CN3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)on2)cc1
InChIKey: OCVODUUOEAJMLJ-AZUAARDMSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 36904.19 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.49, ALogP 4.04, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccccn1)C2
InChIKey: JSRQPNPLJAERKD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 42833.8 nM (pChEMBL 4.369999885559082)
Descriptors: MW 373.48, ALogP 2.31, HBA 4, HBD 0, PSA 70.58, QED 0.82
Compound (SMILES): N#Cc1cccc(N2CCC(CO)(CCOc3ccccc3)CC2)n1
InChIKey: DNSLPGZXEXXGGG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 33829.37 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 69.38, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(CN2CCCC(CCc3ccccc3)C2)cc1
InChIKey: LOPOHGGHLQAUBC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 = 19575.88 nM (pChEMBL 4.710000038146973)
Descriptors: MW 353.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C1CC2(CCN(Cc3ccc4cccc(O)c4n3)CC2)CN1
InChIKey: WYDZAXUXQPMVJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45620.73 nM (pChEMBL 4.340000152587891)
Descriptors: MW 311.38, ALogP 2.04, HBA 4, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): Nc1nc(CC(=O)N2CCCC(CCc3cccc(F)c3)C2)cc(=O)[nH]1
InChIKey: OLACLFCZNBCSBY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10025.56 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 1.91, HBA 4, HBD 2, PSA 92.08, QED 0.85
Compound (SMILES): O=C(O)C1c2nc[nH]c2CCN1CC(c1ccccc1)c1ccccc1
InChIKey: NABOODUQVTYHQX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7088.94 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.42, ALogP 3.23, HBA 3, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2nc(CN(C)Cc3snnc3C)ccc2c1
InChIKey: FUJNIKNALWIMBG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 57172.29 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.44, ALogP 2.99, HBA 6, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): CNC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1
InChIKey: ARMXYDOMZQKJGD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 43778.03 nM (pChEMBL 4.360000133514404)
Descriptors: MW 339.48, ALogP 3.6, HBA 4, HBD 1, PSA 31.65, QED 0.92
Compound (SMILES): CCn1cc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)cc1C#N
InChIKey: PLPAZELUFOFRTM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 43589.32 nM (pChEMBL 4.360000133514404)
Descriptors: MW 316.37, ALogP 2.9, HBA 6, HBD 1, PSA 96.35, QED 0.8
Compound (SMILES): c1ccc2c(c1)CCN(c1nc(-c3ccncc3)nc3c1CCNC3)C2
InChIKey: OQFPEZQQAFYSMI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11058.17 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.43, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1cccn(CC(=O)N2CCC3(CCNCC3)C2)c1=O
InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 6268.32 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.38, ALogP 0.46, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): CCCN1C[C@H]2CC[C@@H]1CN(Cc1ccc(-n3cccn3)cc1)C2
InChIKey: OVAOIAXMYRFXEZ-AZUAARDMSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34980.79 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.47, ALogP 3.18, HBA 4, HBD 0, PSA 24.3, QED 0.84
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand binding assay (DRD3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): O=C(NCc1cnn2cccnc12)c1cccc(CC2CCNCC2)c1
InChIKey: VJIXFHKPSUDGQR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 21287.52 nM (pChEMBL 4.670000076293945)
Descriptors: MW 349.44, ALogP 2.2, HBA 5, HBD 2, PSA 71.32, QED 0.74
Compound (SMILES): NCC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)C1
InChIKey: QBYGIQHUJDCEQF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22083.99 nM (pChEMBL 4.659999847412109)
Descriptors: MW 325.46, ALogP 3.2, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): Nc1nc(CC(=O)N2CCCC(CCc3cccc(F)c3)C2)cc(=O)[nH]1
InChIKey: OLACLFCZNBCSBY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.42, ALogP 1.91, HBA 4, HBD 2, PSA 92.08, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CN3CCCC3)c2)cc1
InChIKey: XRCDZHYVZAQOAA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.4, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cccn(CC(=O)N2CCC3(CCNCC3)C2)c1=O
InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3661.23 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.38, ALogP 0.46, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Split luciferase based cAMP receptor assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): O=C(NCc1cnn2cccnc12)c1cccc(CC2CCNCC2)c1
InChIKey: VJIXFHKPSUDGQR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18868.65 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.44, ALogP 2.2, HBA 5, HBD 2, PSA 71.32, QED 0.74
Compound (SMILES): NCC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)C1
InChIKey: QBYGIQHUJDCEQF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 18699.32 nM (pChEMBL 4.730000019073486)
Descriptors: MW 325.46, ALogP 3.2, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): COc1cccn(CC(=O)N2CCC3(CCNCC3)C2)c1=O
InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3724.45 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.38, ALogP 0.46, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: BRET-Gi dissociation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): COc1cccn(CC(=O)N2CCC3(CCNCC3)C2)c1=O
InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 15165.02 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.38, ALogP 0.46, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: GPCRScan assay: inhibition of M3
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 3408.17 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: GPCRScan assay: inhibition of 5-HT1B
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: GPCRScan assay: inhibition of Alpha1A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: GPCRScan assay: inhibition of Alpha1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 3037.33 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 4328 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 4050.5 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1891.91 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 3247.5 nM (pChEMBL 5.489999771118164)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 3140.51 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: GPCRScan assay: inhibition of 5-HT1E
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 3275.67 nM (pChEMBL 5.489999771118164)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 236.67 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 6681 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: GPCRScan assay: inhibition of 5-HT6
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 2075.67 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 3193.33 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: GPCRScan assay: inhibition of D5
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 5550.33 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: GPCRScan assay: inhibition of 5-HT3
Measurement: Ki = 3988.75 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: GPCRScan assay: inhibition of 5-HT3
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 5821.5 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: GPCRScan assay: inhibition of 5-HT5A
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCRScan assay: inhibition of Beta2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 2116.67 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 1909.67 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: GPCRScan assay: inhibition of H2
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 2307.75 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: GPCRScan assay: inhibition of Beta1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: GPCRScan assay: inhibition of 5-HT4
Measurement: Ki = 6685 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: GPCRScan assay: inhibition of 5-HT4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity On-target Cellular interaction (Split luciferase based cAMP receptor assay (HEK293T cells)) EUB0000539a DRD4
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity Biochemical interaction (Radioligand binding assay) EUB0000539a DRD4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (Radioligand binding assay) EUB0000539a DRD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Selectivity interaction (Radioligand binding assay) EUB0000539a DRD3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Selectivity interaction (BRET-Gi dissociation assay) EUB0000539a DRD4
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a DRD4
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a HRH2
Measurement: Ki = 1909.67 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a HTR1A
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a HTR2B
Measurement: Ki = 236.67 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a GRIN1
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (PRESTO-Tango GPCR-ome screening) EUB0000539a SLC6A3
Measurement: Ki = 2116.67 nM (pChEMBL 5.670000076293945)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65