lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XEVONBQEQBFIJT-UHFFFAOYSA-M
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of GST-tagged CARM1 expressed in escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H3 peptide after 8 mins by scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.53, ALogP 6.19, HBA 1, HBD 0, PSA 7.94, QED 0.32
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: SBQAIYUBGADZLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 565.71, ALogP 5.07, HBA 8, HBD 1, PSA 93.48, QED 0.19
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: UAAXSLDYQFFMML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 579.7, ALogP 6.74, HBA 7, HBD 1, PSA 93.9, QED 0.11
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: ZFRILRHOSKWEAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 616.76, ALogP 5.61, HBA 9, HBD 1, PSA 106.37, QED 0.13
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AAIYXSVMDBVZTF-OQLLNIDSSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 332.22, ALogP 1.06, HBA 5, HBD 4, PSA 87.71, QED 0.28
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XBROHMNXVHEVJW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.33, ALogP 1.91, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MFOAVNTXCHPXMK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.39, ALogP 1.63, HBA 4, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YSKYPWKIZVHERB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIKey: JQNKTKMEJUJUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.21, ALogP 2.95, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ARCCMXIHDKFBOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4C(=O)O)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: GSKYNYTYBPKISP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: LZELSEPAXCUBKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FAJZUSKJMKJEFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET-mediated norepinephrine reuptake
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: NTUAWRQDBAVJLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.62, ALogP 4.7, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KAPZNJYOKZDXPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DACGAATZKIWONI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(C3CCCCC3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: ZREIKOVBKPAVMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.64, ALogP 4.94, HBA 7, HBD 1, PSA 102.76, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(N3CCC3=O)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: OQZGBAAWFMGASB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OATSKNIBVCRQCS-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium influx by FLIPR assay in presence of 0.1 % BSA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
InChIKey: PUNTVOFUMRATBV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2
InChIKey: QVKUVEHRSYCMGZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2
InChIKey: GTLDVWXJAMGWRF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2
InChIKey: WHCQIGNZIYEVMT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane at pH 9 using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 183.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XBROHMNXVHEVJW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 307.33, ALogP 1.91, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MFOAVNTXCHPXMK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.39, ALogP 1.63, HBA 4, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YSKYPWKIZVHERB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIKey: JQNKTKMEJUJUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.21, ALogP 2.95, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ARCCMXIHDKFBOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4C(=O)O)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: GSKYNYTYBPKISP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: LZELSEPAXCUBKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FAJZUSKJMKJEFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT-mediated serotonin reuptake
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4F)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: NTUAWRQDBAVJLK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.62, ALogP 4.7, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KAPZNJYOKZDXPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(C)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DACGAATZKIWONI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(C3CCCCC3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: ZREIKOVBKPAVMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.64, ALogP 4.94, HBA 7, HBD 1, PSA 102.76, QED 0.47
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(N3CCC3=O)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: OQZGBAAWFMGASB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OATSKNIBVCRQCS-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 3.39, HBA 4, HBD 3, PSA 96.84, QED 0.65
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at GPR40 in rat INS-1 cells assessed as glucose-stimulated insulin secretion
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
InChIKey: PUNTVOFUMRATBV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2
InChIKey: GTLDVWXJAMGWRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2
InChIKey: WHCQIGNZIYEVMT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane at pH 7.4 using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 4099.1 nM (pChEMBL 5.389999866485596)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT-mediated serotonin reuptake
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells by cAMP accumulation assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human FLT4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MCA-Pro-Cha-Gly-Nva-His-Ala-Dpa-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MCA-Pro-Cha-Gly-Nva-His-Ala-Dpa-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29