lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NOC[C@H](O)CO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2
InChIKey: RTFKPEGPVPIODZ-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.26, ALogP 1.44, HBA 7, HBD 4, PSA 112.82, QED 0.32
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1
InChIKey: QUXCVJUXKUSVQD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.36, ALogP 1.45, HBA 6, HBD 3, PSA 92.59, QED 0.4
Compound (SMILES): O=C(NOCCO)c1c(Nc2ccc(I)cc2F)cc(=O)n2c1CCC2
InChIKey: UPLHQDFQQZDQQB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.24, ALogP 1.94, HBA 6, HBD 3, PSA 92.59, QED 0.34
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2n(c1=O)CCC2
InChIKey: VSZNNXCPOIBREY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.27, ALogP 2.24, HBA 6, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(Cl)c(=O)n2c1CCC2
InChIKey: MDINGYBMHOPYQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.69, ALogP 2.59, HBA 6, HBD 3, PSA 92.59, QED 0.32
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1OCCN2
InChIKey: ODLQGBACOBPHDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using dihydrofolate as substrate following 3 mins substrate preincubation measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 287.32, ALogP 1.04, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): Nc1ncc(Cn2cc(CN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c(N)n1
InChIKey: ZIHDURDKUXKORD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using dihydrofolate as substrate following 3 mins substrate preincubation measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 535.54, ALogP 0.49, HBA 13, HBD 3, PSA 187.2, QED 0.3
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XMCWWJUSOBWMFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.02, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: ZXFJCHJJCVZCLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.41, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: JSVGGQNJXKMEAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKCLBDSDKDRNJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Inhibition of wild type human USP5 expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 562.57, ALogP 6.14, HBA 8, HBD 4, PSA 133.52, QED 0.1
Compound (SMILES): Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: RUTNALOYVNJHSP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of full-length recombinant human 6His-tagged SENP1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.36, ALogP 4.46, HBA 4, HBD 4, PSA 80.92, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2c(=O)[nH]c3ccccc32)s1
InChIKey: OOSNBKXSWBENCP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.36, ALogP 2.27, HBA 4, HBD 2, PSA 66.89, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2c(C(F)(F)F)nc3ccccc32)s1
InChIKey: QURCGBATQHAFAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.35, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CN(C)c1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: OCWAYGPQFPSDJP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 326.43, ALogP 3.05, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cc1cccc2c1nc(C)n2-c1ccc(C(=O)NC2CC2)s1
InChIKey: UTRZCBFYYYQZGS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 311.41, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2-c1ccc(C(=O)NC2CC2)s1
InChIKey: TXSUVGWZVFASPD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 311.41, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc2nc(C)n(-c3ccc(C(=O)NC4CC4)s3)c2c1
InChIKey: QPCJOKNLXZFNHK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 311.41, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(C(=O)NC4CC4)s3)c12
InChIKey: YRIWWMIVUDZYRD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.41, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2ccc(OC(F)(F)F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: KQUZVFUUJYDGHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: KQUWFTFWWIPMAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1nc2ccc(C(F)(F)F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XJOMLCQJVKASQX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1cccc2c1nc(C)n2-c1ccc(C(=O)NC2CC2)s1
InChIKey: ZZYPFZFLXNTBRH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.41, ALogP 3.3, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1nc2c(OC(F)F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: VQQZSOVXMSWVFT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.39, ALogP 3.89, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nc2c(OCCF)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: HABVHAUNFMHRJP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.43, ALogP 3.64, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1nc2c(F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: RCFMZFKNWZLUAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2ccc(F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: SLPCBKWNYBYDSS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2c(Cl)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: QYTSCVYESJQBQB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.83, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: QOOWBQNDIMAUDB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 331.83, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc2c(Br)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XJGBSRNHEYCYSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.28, ALogP 4.05, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.39, ALogP 3.16, HBA 5, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): Cc1nc2c(N(C)C)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XDOYVDNCPVBSAW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): Cc1cc(F)c2nc(C)n(-c3ccc(C(=O)NC4CC4)s3)c2c1
InChIKey: UKJUHRKUHUFUFL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.4, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1cc(F)c2ncn(-c3ccc(C(=O)NC4CC4)s3)c2c1
InChIKey: DWRKVSYIKPLTLO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2c(Cl)cc(F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: MJOUHRIZMBQKFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.82, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3c(Cl)cc(F)cc32)s1
InChIKey: ZTOWOHQMIIBVJV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.79, ALogP 3.77, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1cc(F)c2c(c1)ncn2-c1ccc(C(=O)NC2CC2)s1
InChIKey: XEYPJFQTSVXUSJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3cc(C(F)(F)F)ccc32)s1
InChIKey: MVCWCYLUXAGFSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.35, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3c(F)cccc32)s1
InChIKey: SBJCGTLIDJCMRS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 301.35, ALogP 3.12, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1
InChIKey: BEJIGIVTCFKWJM-CTYIDZIISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.02, ALogP 2.72, HBA 6, HBD 2, PSA 97.27, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: WHHPDBPYNFCXEZ-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 409.51, ALogP 1.6, HBA 6, HBD 2, PSA 110.41, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1
InChIKey: CXQZLLASRGZUFU-RZDIXWSQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)CCN2CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1
InChIKey: HEVCEZCUIRMLFE-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.58, ALogP 2.36, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(F)ccc32)CC1
InChIKey: RZTIQOGKJXDJNZ-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.54, ALogP 2.19, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3c2ccc(F)c3F)CC1
InChIKey: DRZHVGVGAVRTRM-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.53, ALogP 2.33, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CC(C)(C)c3cc(Cl)ccc32)CC1
InChIKey: HIEILZARBRLACF-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.05, ALogP 3.44, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CCN2CCc3ccccc32)CC1
InChIKey: ONWVQLLVRFYZGD-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.58, ALogP 2.44, HBA 4, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3ccccc32)CC1
InChIKey: HGYRICRWNWOJQS-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.54, ALogP 2.64, HBA 4, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3c(Cl)cccc32)CC1
InChIKey: VSZCUBGVEGARJW-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.98, ALogP 3.3, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(Cl)ccc32)CC1
InChIKey: WEBMMUHCVJHRCV-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.98, ALogP 3.3, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3ccc(Cl)cc32)CC1
InChIKey: ONSNPAVMVQKBMC-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.98, ALogP 3.3, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cccc(Cl)c32)CC1
InChIKey: WESWPXJDVWPGCD-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 425.98, ALogP 3.3, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)ccc32)CC1
InChIKey: DWVOAFNEYSUISW-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 409.53, ALogP 2.78, HBA 4, HBD 2, PSA 80.2, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3ccc(F)cc32)CC1
InChIKey: COXAVLPZGJLXOV-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 409.53, ALogP 2.78, HBA 4, HBD 2, PSA 80.2, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1
InChIKey: BJDKAZXUAJAUTP-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 427.52, ALogP 2.92, HBA 4, HBD 2, PSA 80.2, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(C#N)ccc32)CC1
InChIKey: MWDQHGNEPSDPTQ-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 416.55, ALogP 2.52, HBA 5, HBD 2, PSA 103.99, QED 0.72
Compound (SMILES): Cc1cc2ccccc2n1CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1
InChIKey: PUWCYBNDYFZZAJ-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.56, ALogP 2.95, HBA 4, HBD 2, PSA 80.2, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: UQXQAGYSHXYJIO-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.54, ALogP 2.71, HBA 3, HBD 3, PSA 91.06, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: FDIQMNRESUDNNL-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.56, ALogP 2.72, HBA 4, HBD 2, PSA 80.2, QED 0.74
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ALERLARPNYHRKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.63, ALogP 3.59, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BFKPZXXQVYWHKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.6, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: YDCBXYAESLCOPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 273.38, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: XWDUWCPQFIVLCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.63, ALogP 5.18, HBA 5, HBD 0, PSA 51.24, QED 0.63
Compound (SMILES): c1cc2c(cc1OC1CCNCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: IALVKGMYVHTORI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.51, ALogP 3.53, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: NSUKXCARKKQCMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.66, ALogP 3.98, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: MMTAJJBCVXEVAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.64, ALogP 3.73, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: RTNZBEUCZIJXRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.55, ALogP 3.79, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ZVASRANJKNGBRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.6, ALogP 4.42, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: KOAYFGOVRZLWGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.59, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cccc(NCCCN)n3)s2)cn1
InChIKey: OZMDYYHDLBNHMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.46, ALogP 3.41, HBA 7, HBD 3, PSA 88.75, QED 0.57
Compound (SMILES): c1ccc(-c2cnc(Nc3cccc(N4CCNCC4)n3)s2)cc1
InChIKey: HJAJKTBYEIGNCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.45, ALogP 3.36, HBA 6, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cccc(N4CCNCC4)n3)s2)cn1
InChIKey: UUKXPTABDYCDDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.47, ALogP 3.06, HBA 7, HBD 2, PSA 65.97, QED 0.75
Compound (SMILES): c1ncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1
InChIKey: MARUNRKQKNXGKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 339.43, ALogP 2.15, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): c1cc(Nc2ncc(-c3cncnc3)s2)nc(N2CCNCC2)c1
InChIKey: UOSJYZIEZUKMHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.43, ALogP 2.15, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): Brc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: WEJMLPGOQFFMGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.34, ALogP 3.52, HBA 7, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): c1cn(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)nn1
InChIKey: RKJMNPYRJOACTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.48, ALogP 2.76, HBA 10, HBD 1, PSA 93.88, QED 0.54
Compound (SMILES): Cn1cc(-c2cncc(-c3cnc(Nc4cc(N5CCNCC5)ccn4)s3)c2)cn1
InChIKey: RMPTVZJLQIMWDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.53, ALogP 3.15, HBA 9, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cncc(-c2cncc(-c3cnc(Nc4cc(N5CCNCC5)ccn4)s3)c2)c1
InChIKey: OFEVJLYZUAVMGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.53, ALogP 3.82, HBA 8, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: XBOYDJMJOONFFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.45, ALogP 2.45, HBA 8, HBD 3, PSA 103.27, QED 0.62
Compound (SMILES): NC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: QIMWDPQUOYIAAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.45, ALogP 2.28, HBA 8, HBD 2, PSA 106.26, QED 0.7
Compound (SMILES): Cc1c(C)c(-c2ccc(OCc3cn(CCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: WPVFVPRCILRHRE-QOVAEWSBSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of full-length recombinant human 6His-tagged SENP1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 728.92, ALogP 6.33, HBA 10, HBD 6, PSA 170.86, QED 0.04
Compound (SMILES): CC(=O)N1N=C2N(N=C(Cc3ccccc3)C(=O)N2N(C(C)=O)C(C)=O)C1c1ccccc1
InChIKey: RPSOUVHBNHLMGM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.47, ALogP 1.87, HBA 7, HBD 0, PSA 105.96, QED 0.71
Compound (SMILES): COc1ccc(CC2=NN3C(=NN(C(C)=O)C3c3ccccc3)N(N(C(C)=O)C(C)=O)C2=O)cc1
InChIKey: CPWTZWBJBQTKKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.49, ALogP 1.88, HBA 8, HBD 0, PSA 115.19, QED 0.65
Compound (SMILES): COc1ccc(C2N(C(C)=O)N=C3N2N=C(Cc2ccccc2)C(=O)N3N(C(C)=O)C(C)=O)cc1
InChIKey: PSWTUSJUNBPADV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 476.49, ALogP 1.88, HBA 8, HBD 0, PSA 115.19, QED 0.65
Compound (SMILES): COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccc(C)cc3)N(N(C(C)=O)C(C)=O)C2=O)cc1
InChIKey: SUTGDEMSFBZPQW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 504.55, ALogP 2.36, HBA 8, HBD 0, PSA 115.19, QED 0.62
Compound (SMILES): CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccccc1
InChIKey: AFHWKFGTVYSTOM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.46, ALogP 1.79, HBA 6, HBD 1, PSA 97.68, QED 0.82
Compound (SMILES): COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccccc3)N(NC(C)=O)C2=O)cc1
InChIKey: ZBMBCRFIBFCNTG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.48, ALogP 1.79, HBA 7, HBD 1, PSA 106.91, QED 0.75
Compound (SMILES): CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(Cl)cc1
InChIKey: RAMGPGBKDPRXDX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.9, ALogP 2.44, HBA 6, HBD 1, PSA 97.68, QED 0.77
Compound (SMILES): CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(C)cc1
InChIKey: ZNVJHHHHUBEZLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.48, ALogP 2.09, HBA 6, HBD 1, PSA 97.68, QED 0.8
Compound (SMILES): Nn1c(N/N=C2\C(=O)Nc3ccccc32)nnc(Cc2ccccc2)c1=O
InChIKey: WGCVRRUEJIWBFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 361.37, ALogP 0.71, HBA 8, HBD 3, PSA 127.29, QED 0.46
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C3\C(=O)Nc4ccccc43)n(N)c2=O)cc1
InChIKey: HYUWJSXKEVNZFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 391.39, ALogP 0.72, HBA 9, HBD 3, PSA 136.52, QED 0.43
Compound (SMILES): CC(=O)N1C(=O)C2(c3ccccc31)N(C(C)=O)N=C1N(N(C(C)=O)C(C)=O)C(=O)C(Cc3ccccc3)=NN12
InChIKey: PMPIPYUOVLBKIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 529.51, ALogP 0.92, HBA 9, HBD 0, PSA 143.34, QED 0.58
Compound (SMILES): COc1ccc(CC2=NN3C(=NN(C(C)=O)C34C(=O)N(C(C)=O)c3ccccc34)N(N(C(C)=O)C(C)=O)C2=O)cc1
InChIKey: ZVINHJIRTCEJDM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.54, ALogP 0.93, HBA 10, HBD 0, PSA 152.57, QED 0.54
Compound (SMILES): CC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](n2cc(COc3ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SUEHAOVVHGWIJQ-ZVVSYUAGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Mus musculus
UniProt: P26011
Assay: Inhibition of integrin alpha4 beta7 receptor in mouse TK1 cells assessed as inhibition of Mn2+-activated cell adhesion to mouse MAdCAM-1-Fc after 1 hr using methylene blue staining
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2353.67
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
InChIKey: VLQLUZFVFXYXQE-USRGLUTNSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: DGBWMHMJGJSEOH-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)s1
InChIKey: CENRERBBOKRKSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.6, ALogP 4.8, HBA 9, HBD 2, PSA 92.27, QED 0.41
Compound (SMILES): CNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: GIAYDDWGZZEJQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.48, ALogP 2.54, HBA 8, HBD 2, PSA 92.27, QED 0.68
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(Cl)ccn3)s2)c1
InChIKey: BOAVXSFJTVSKNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.86, ALogP 2.69, HBA 7, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3ncccc3Cl)s2)c1
InChIKey: IFRUMWOKOKWYRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 374.86, ALogP 2.69, HBA 7, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): Cc1cccnc1Nc1ncc(-c2cncc(C(=O)NCCN)c2)s1
InChIKey: CINWVSLBEUYEBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.44, ALogP 2.34, HBA 7, HBD 3, PSA 105.82, QED 0.63
Compound (SMILES): NCCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIKey: JBQDYFRBEKDLMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.54, ALogP 3.87, HBA 7, HBD 3, PSA 96.17, QED 0.5
Compound (SMILES): NCCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: FLWOVCZKXXWOJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.55, ALogP 3.46, HBA 8, HBD 2, PSA 89.19, QED 0.55
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3ccccc3Cl)s2)c1
InChIKey: DNPCRZZEHRJWOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.87, ALogP 3.29, HBA 6, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): O=C(NCCO)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: NAAZQHNSHXOSSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.5, ALogP 1.9, HBA 9, HBD 3, PSA 112.5, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: IVARDFDBTMUCOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.47, ALogP 3.47, HBA 8, HBD 2, PSA 92.27, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ncc(-c4cncc(C(=O)NCC(F)(F)F)c4)s3)c2)CC1
InChIKey: YZSBBJRRSAKGQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 541.58, ALogP 2.72, HBA 9, HBD 2, PSA 120.42, QED 0.47
Compound (SMILES): NCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)CC4)ccn3)s2)c1
InChIKey: KMVFPKOFKPCJSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 427.51, ALogP 2.93, HBA 8, HBD 3, PSA 109.06, QED 0.52
Compound (SMILES): NCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIKey: JCSHLEDYODZCMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by time resolved fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 445.5, ALogP 3.23, HBA 8, HBD 3, PSA 109.06, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIKey: OTXAMWFYPMNDME-FQQWJMKMSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 910.53, ALogP 6.2, HBA 13, HBD 4, PSA 193.78, QED 0.13
Compound (SMILES): N/C(=N\O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIKey: NYQTVUSRXPGHPA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 350.77, ALogP 0.96, HBA 8, HBD 4, PSA 148.74, QED 0.2
Compound (SMILES): N=C(N)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIKey: FKMRMTRNKCISJK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.77, ALogP 1.15, HBA 7, HBD 4, PSA 140, QED 0.35
Compound (SMILES): NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIKey: HJPSTKDYBOZZJA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 335.75, ALogP 0.97, HBA 7, HBD 3, PSA 133.22, QED 0.67
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
InChIKey: ZPLJNBMTYKRIDX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.79, ALogP 0.28, HBA 7, HBD 4, PSA 171.6, QED 0.31
Compound (SMILES): NC(N)=NC(=O)c1ncc(NCC(=O)O)nc1N
InChIKey: BZXOXDNHASNJPU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator using Glt-Gly-Arg-AMC as substrate by spectrofluorometry
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 253.22, ALogP -2.03, HBA 6, HBD 5, PSA 182.6, QED 0.3