lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QOFJYJWXEQOHSX-MOHNPFDVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 635.31, ALogP 0.24, HBA 8, HBD 6, PSA 166.45, QED 0.18
Compound (SMILES): O=C(NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O)c1ccccc1
InChIKey: CDRIGLPEUQNOSZ-RUWCLMROSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 697.38, ALogP 1.53, HBA 8, HBD 6, PSA 166.45, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: QGSYHABIFFECIP-WXMBWODASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 753.48, ALogP 2.83, HBA 8, HBD 6, PSA 166.45, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DFDHJTVBMAEXMH-QPZQYWLJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 711.4, ALogP 1.46, HBA 8, HBD 6, PSA 166.45, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YKBNAZMFPQYMFR-YOCJRYFPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 725.43, ALogP 1.85, HBA 8, HBD 6, PSA 166.45, QED 0.15
Compound (SMILES): O=C(CCCc1ccccc1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NZGYCJBMDBUYGQ-OGSUFGDVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 739.46, ALogP 2.24, HBA 8, HBD 6, PSA 166.45, QED 0.14
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VHHSMWMZYIQTBN-SFLMWHIHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 764.47, ALogP 2.33, HBA 8, HBD 7, PSA 182.24, QED 0.12
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LUOCAKVIWNUGHJ-CIZZMEMFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 734.44, ALogP -0.06, HBA 10, HBD 6, PSA 178.92, QED 0.13
Compound (SMILES): CN1CCN(CCC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: QJEZISFYMSMNNN-ZITABEMZSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 747.48, ALogP -0.14, HBA 10, HBD 6, PSA 172.93, QED 0.13
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LBUNQXVGLNKGEB-HWROJPHKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 807.85, ALogP 2.92, HBA 12, HBD 6, PSA 203.37, QED 0.09
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)NNC(=O)CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: SAXIOFYKEIRMET-ACZUPFTQSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 803.91, ALogP 3.87, HBA 10, HBD 6, PSA 200.59, QED 0.06
Compound (SMILES): C=CCO[C@@H](C(=O)NNC(=O)CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OPAXPRPALKMLJO-FJSIZNRBSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 567.64, ALogP 0.41, HBA 8, HBD 6, PSA 166.45, QED 0.13
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccc(F)c(F)c2)c1)P(=O)(O)O
InChIKey: XMPAXMHSBKKACC-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 379.19, ALogP 2.68, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccc(F)cc2)c1)P(=O)(O)O
InChIKey: KDXGHHCIJCCJKD-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.21, ALogP 2.04, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: AUXDTFNTACXDOW-GXHLCREISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.44, ALogP 5.72, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: OJHAIQKBVGZSDE-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.86, ALogP 6.07, HBA 5, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): Cc1nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c2nnc(C)o2)o1
InChIKey: QYOVCNSGTFDHIB-IDXUMVOISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.17, ALogP 2.42, HBA 10, HBD 2, PSA 136.76, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c3nnc(-c4ccc(C(C)(C)C)cc4)o3)o2)cc1
InChIKey: RMTQJSAOWJWUPX-MNSGAQFXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 760.52, ALogP 7.74, HBA 10, HBD 2, PSA 136.76, QED 0.14
Compound (SMILES): Cc1nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)o1
InChIKey: QNXNBPWDSBECNL-MOHNPFDVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 617.29, ALogP 2.13, HBA 9, HBD 4, PSA 147.17, QED 0.28
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(-c2ccccc2)o1
InChIKey: CFSBAIDDRYZITD-RUWCLMROSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 679.36, ALogP 3.49, HBA 9, HBD 4, PSA 147.17, QED 0.21
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: KFZIZMGWCGBBGR-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.28, ALogP 2.98, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC
InChIKey: WVDFUUVBXHPJPC-QGMBQPNBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.93, ALogP 5.23, HBA 6, HBD 0, PSA 71.06, QED 0.39
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: AUXDTFNTACXDOW-FBCYGCLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 468.44, ALogP 5.72, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]3c4ccccc4C[C@H]3O)o2)cc1
InChIKey: AEZSCDYYUISYGX-WXMBWODASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 735.47, ALogP 4.79, HBA 9, HBD 4, PSA 147.17, QED 0.19
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(Cc2ccccc2)o1
InChIKey: JIACMVDOWPJODV-QPZQYWLJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 693.39, ALogP 3.42, HBA 9, HBD 4, PSA 147.17, QED 0.2
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(CCc2ccccc2)o1
InChIKey: FUOPKDFMTMTPAS-YOCJRYFPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 707.42, ALogP 3.61, HBA 9, HBD 4, PSA 147.17, QED 0.19
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)c1nnc(CCCc2ccccc2)o1
InChIKey: AULIBBMHHWQWSB-OGSUFGDVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 721.44, ALogP 4, HBA 9, HBD 4, PSA 147.17, QED 0.17
Compound (SMILES): Cc1n[nH]c([C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1
InChIKey: QINDSMKDLSNPBJ-MOHNPFDVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 616.31, ALogP 1.87, HBA 8, HBD 5, PSA 149.82, QED 0.24
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cc2ccccc2)cc1)P(=O)(O)O
InChIKey: UUWAWXLKQDUPIO-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.24, ALogP 2.33, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccc(F)cc2F)c1)P(=O)(O)O
InChIKey: UZLMDAFSNWYBMD-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 379.19, ALogP 2.68, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: JZDMMDXEJWYZDI-KEBDBYFISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.47, ALogP 4.44, HBA 6, HBD 0, PSA 85.62, QED 0.48
Compound (SMILES): Nc1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VJXYJONFUZXZJZ-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(CNc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZZAHNSHQUCHSBD-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 357.24, ALogP 2.45, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: OEUVRNOGDFBELT-GIJQJNRQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.88, ALogP 4.78, HBA 6, HBD 0, PSA 85.62, QED 0.44
Compound (SMILES): COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(Cl)ccc1OC
InChIKey: FGROHMXANALKHR-QGMBQPNBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.85, ALogP 5, HBA 4, HBD 0, PSA 59.32, QED 0.51
Compound (SMILES): O=P(O)(O)C(O)(c1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: DUFXFUIMHWDTGA-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 344.2, ALogP 1.81, HBA 3, HBD 5, PSA 135.29, QED 0.53
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZYEONEYSNIUGRA-UHFFFAOYSA-O
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.22, ALogP 0.64, HBA 3, HBD 5, PSA 139.17, QED 0.39
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2onc(OC)c2c1
InChIKey: UOYWGQHDLBBPMH-FXBPXSCXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.42, ALogP 6.08, HBA 5, HBD 0, PSA 61.56, QED 0.25
Compound (SMILES): COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2onc(OC)c2c1
InChIKey: SQECLTZZWKGLSY-DJKKODMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 390.44, ALogP 4.79, HBA 6, HBD 0, PSA 85.35, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2cc(F)cc(F)c2)c1)P(=O)(O)O
InChIKey: TXETWTRGHHZRRG-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.19, ALogP 2.68, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): COC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(Cl)ccc1OC
InChIKey: ICMDEZHREZJAGV-IDUWFGFVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.9, ALogP 4.88, HBA 6, HBD 0, PSA 70.67, QED 0.4
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIKey: AOVCRSVOCRZBMP-FXBPXSCXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.42, ALogP 5.37, HBA 5, HBD 0, PSA 61.44, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(Cl)c1)P(=O)(O)O
InChIKey: JYWTZZZAMLTZOW-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): C[C@@H](NC(P(=O)(O)O)P(=O)(O)O)c1cccc2ccccc12
InChIKey: MGNVIMQLZSTUGX-SECBINFHSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 345.23, ALogP 2.13, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: VCHKQAATQKNCAO-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH; Range = 0.27-0.37 uM
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.47, ALogP -0.86, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KWGOQDSWQRIISI-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP -0.68, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(CC12CC3CC(CC(C3)C1)C2)P(=O)(O)O
InChIKey: ICYNSVBEDPIFIU-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.25, ALogP 1.59, HBA 3, HBD 5, PSA 135.29, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(Br)c1)P(=O)(O)O
InChIKey: YCSAMIGERDZRCB-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.02, ALogP 0.99, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): CN(C)Cc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BXKVPYZFERQXNF-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.22, ALogP 0.29, HBA 4, HBD 5, PSA 138.53, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: IZHGNNQVQWPRDQ-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.46, ALogP -0.93, HBA 5, HBD 4, PSA 150.28, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: QHZBXEVAWYKZHF-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP -0.51, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): COCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: UPNMVWJNFVTIOS-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 311.17, ALogP 0.88, HBA 4, HBD 5, PSA 136.32, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: BHFTUARIRMBSAP-ULQDDVLXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 0.24, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: HLSSOACOJFPTPF-UQOYHGSASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01717
Assay: Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed in HEK 293EM cells upon incubation at 37 degree C for 1 hr at pH 7.4 using [3H]Ntau(1)-Me-His-TRH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 0.66, HBA 5, HBD 4, PSA 150.28, QED 0.44
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIKey: DXVUFDJAEHWWRG-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.51, ALogP 3.64, HBA 4, HBD 2, PSA 60.6, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2ccc(F)c(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: FKSHXOWRGIUYLQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.6, ALogP 6.62, HBA 3, HBD 3, PSA 95.08, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(N(C)C)c(C(=O)O)c2)[nH]1
InChIKey: UKVCYRKKYUVFFC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 526.68, ALogP 6.55, HBA 4, HBD 3, PSA 98.32, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: MWUDZLYWJNUWRJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.64, ALogP 6.49, HBA 4, HBD 3, PSA 104.31, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)O)no3)[nH]c2n(CCC)c1=O
InChIKey: YUDXEGJAVVVIFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human Adenosine A2b receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.36, ALogP 0.82, HBA 9, HBD 2, PSA 145.24, QED 0.59
Compound (SMILES): c1cc2c(c(N3CCN(Cc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: UVQHGCKWFYZHSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.43, ALogP 3.26, HBA 4, HBD 1, PSA 40.73, QED 0.79
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: CQBPOKFLLSPKGU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): c1cc2c(c(N3CCN(CCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: JKXNHYROCOIFSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.46, ALogP 3.3, HBA 4, HBD 1, PSA 40.73, QED 0.77
Compound (SMILES): c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: ZPTHFIRVKGBKMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.49, ALogP 3.69, HBA 4, HBD 1, PSA 40.73, QED 0.74
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIKey: LWSDEDAXDVTMTG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIKey: LWSDEDAXDVTMTG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: VGDIKGRBNLSMOK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 497.64, ALogP 6.79, HBA 3, HBD 3, PSA 95.08, QED 0.33
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3cccc(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: ZEGDFKWCWZUXQX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 511.67, ALogP 7.1, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-MGBGTMOVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration against tachykinin receptor 1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): c1cc2c(c(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: DDLKKLRIFBJGAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): c1cc2c(c(N3CCN(CCCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIKey: UIIYRSHAVQCSGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 405.54, ALogP 4.47, HBA 4, HBD 1, PSA 40.73, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2nc(C(=O)Nc3ccc(C)c(C(=O)O)c3)c(CCC34CC5CC(CC(C5)C3)C4)[nH]2)c(C)c1
InChIKey: MYYQAPSPAKFHPX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 525.69, ALogP 7.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: DKTWTOWWZXZHNH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.51, ALogP 4.82, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CCCc1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: CXIIAZUZMXKQBV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.57, ALogP 5.46, HBA 3, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): Fc1cccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c12
InChIKey: BWSYDGBUARPSLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: QRZZRWQKVCHMJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: LFKWIZQIKIHFJP-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): CC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: QOJWXDYKUJUWOW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.57, ALogP 5.63, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: HKBYMWFROSMGAG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.6, ALogP 5.81, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): Fc1ccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: CSPGDCAGTHQSNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: OZNGVEHEJAXJKC-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 537.64, ALogP 2.31, HBA 7, HBD 2, PSA 138.43, QED 0.45
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFCACPUIPUTNRV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.55, ALogP 5.39, HBA 3, HBD 3, PSA 95.08, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: SWOWFWBJUIRCIU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.61, ALogP 6.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): Cc1n[nH]c2nnc(N)c-2c1C
InChIKey: RVIXOTSPJLNAEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) using [Lys(Ac)5/8/12/16]-histone H4 (1 to 21residues)-GGK as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 163.18, ALogP 0.5, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Fc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: QXNLKLXHIUEHPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 395.48, ALogP 3.83, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: KZQWOGYXIVRWJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.51, ALogP 3.7, HBA 5, HBD 1, PSA 49.96, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZXEPWVGSUXIBGI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 475.63, ALogP 6.56, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): Clc1cccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c12
InChIKey: MHRUHQSEUXHBOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Clc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: PCCIOJLFBPKJRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIKey: UOENESGQJOIQSX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.61, ALogP 6.48, HBA 3, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC(C)C)[nH]1
InChIKey: LGPXHVTVZHICSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.47, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C3CCCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: JCENCZMCSSSIND-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 489.66, ALogP 6.95, HBA 3, HBD 3, PSA 95.08, QED 0.37
Compound (SMILES): Clc1ccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: FXNATMMZTJGLHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Clc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: PGWINTIXBMKEKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 411.93, ALogP 4.35, HBA 4, HBD 1, PSA 40.73, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC(C)(C)C)[nH]1
InChIKey: KKTWRFYXOJMDRW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration required to inhibit the binding of 20 pM [125I]-BH-CCK-8S radioligand to mouse cortical membrane CCK2 receptor
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.5, ALogP 5.31, HBA 3, HBD 3, PSA 95.08, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC2CCCCC2)[nH]1
InChIKey: SKUFNCMKIZKKOD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 5.85, HBA 3, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2CCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: BXSYWNFICYSSKM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 501.67, ALogP 6.73, HBA 3, HBD 3, PSA 95.08, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: BUUXBIIFLQVFAR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.45, ALogP 5.33, HBA 4, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4OCCO5)CC3)c2c1
InChIKey: LZFYLPRQFJAOOB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 391.52, ALogP 4, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Cc1cccc2c(CCCN3CCN(c4cccc5c4OCCO5)CC3)c[nH]c12
InChIKey: DLWMCYZLTYRCLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.52, ALogP 4, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCc2ccccc2)[nH]1
InChIKey: DNCCKQBXYFVXBL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.49, ALogP 5.12, HBA 3, HBD 3, PSA 95.08, QED 0.38