lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 5.2 nM (pChEMBL 8.279999732971191)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
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), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 513.56, ALogP 2.63, HBA 8, HBD 1, PSA 123.07, QED 0.41
Compound (SMILES): Nc1nc(S(=O)(=O)CCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DRFSZHYHGYDGMT-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.53, ALogP -1.72, HBA 13, HBD 5, PSA 228.05, QED 0.17
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.47, ALogP 0.05, HBA 11, HBD 5, PSA 176.84, QED 0.24
Compound (SMILES): Nc1nc(SCC(=O)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBCOOMVAWMAWKA-TZQXKBMNSA-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 357.35, ALogP -1.8, HBA 11, HBD 5, PSA 176.84, QED 0.3
Compound (SMILES): CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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(c2cccc(C(=O)c3cccnc3N)n2)CCN1
InChIKey: VVHIKEQUOUROGD-AWEZNQCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.44, ALogP 2.11, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(Cl)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: FDFNBRWULOMEEQ-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.89, ALogP 2.77, HBA 6, HBD 2, PSA 84.14, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CQBKEYNDDXJYNG-INIZCTEOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.51, ALogP 2.99, HBA 6, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(OC(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: CNXKJMKQJSETCG-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.45, ALogP 2.72, HBA 7, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CCCc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N
InChIKey: COHIPYSTFCKVTM-KRWDZBQOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.52, ALogP 3.07, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(-c3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: REZJFFFRLYLHFH-IBGZPJMESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.54, ALogP 3.78, HBA 6, HBD 2, PSA 84.14, QED 0.6
Compound (SMILES): Cc1cc(C(=O)c2cccnc2N)nc(N2CCN[C@@H](CC(C)C)C2)c1
InChIKey: YOSWNJPQIDFLAM-HNNXBMFYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta-mediated IL-2 production by cell based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.47, ALogP 2.42, HBA 6, HBD 2, PSA 84.14, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
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: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C
InChIKey: HJKMXSQUWHPDOS-KRCBVYEFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 807.78, ALogP 7.53, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C
InChIKey: IYDMAGVFBIEVMF-KRCBVYEFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 774.87, ALogP 6.5, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 DHFR
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIKey: PVHBFZWAZPGILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.14, ALogP 0.95, HBA 4, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: PNSNLNCZVCQVAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 0.85, HBA 6, HBD 2, PSA 118.23, QED 0.46
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NEBXFVDNEGQGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 0.53, HBA 7, HBD 2, PSA 105.8, QED 0.64
Compound (SMILES): CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XEVONBQEQBFIJT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of His6X-tagged PRMT6 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 120 mins before substrate addition by Ellman's method
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 120 mins before substrate addition by Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 120 mins before substrate addition by Ellman's method
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 120 mins before substrate addition by Ellman's method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: NBIWTPBSAFCSRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AAIYXSVMDBVZTF-OQLLNIDSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 recombinant full length C-terminal FLAG/His-tagged human HDAC1 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 = 1010 nM (pChEMBL 6)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
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(F)cc2)cc1
InChIKey: TUFKJBLZVGPEAA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.32, ALogP 2.05, 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 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 = 5 nM (pChEMBL 8.300000190734863)
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)Nc2ccc(Br)cc2)cc1
InChIKey: GFTIIZOQGNWJOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.23, ALogP 2.68, HBA 4, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: NUXDIUJRAZEEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 433.23, ALogP 2.52, HBA 4, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QEZZEWBRAXYKME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: OJQDPXLMKPLZFR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.36, ALogP 1.92, HBA 5, HBD 3, PSA 119.75, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDGDTYXPQJTSNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HDPJLNUUPQEZJU-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: OHYPSOMCJGAUFK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 397.28, ALogP 2.61, HBA 4, HBD 3, PSA 110.52, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: YMBTXUQHYPVEMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.46, ALogP 3.5, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
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 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: JYJCBMGAIGSQFJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.4, ALogP 1.98, HBA 5, HBD 3, PSA 113.76, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: RZLWFYRRJBCINR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.3, ALogP 2.33, HBA 4, HBD 3, PSA 110.52, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: HGVHSNXRZYOTPD-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.39, ALogP 2.53, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KCPLKDIULNNYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey: TUPLRCXIILJOKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.67, ALogP 3.87, HBA 4, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UJZSCIYBFDLVFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 365.46, ALogP 2.36, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HRNVEWJUAQCSBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.22, ALogP 3.22, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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)Nc2ccc(F)cc2F)cc1
InChIKey: XHTGRFBIHWSAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.31, ALogP 2.19, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c(C)c1
InChIKey: GBCLVBGBUWXYHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: IBEFZIYKUFEEEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: NFUCEOQMBSDLLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DSXXTEFWYKBSEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QGHXALKJWBYFLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: NNILPWIOCNHOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XIWDINBVTQFNPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.46, ALogP 3.49, HBA 5, HBD 3, PSA 119.75, QED 0.55
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: LUQXIYMXRZWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: TVOOLZYASKFLSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.38, ALogP 2.31, HBA 5, HBD 3, PSA 119.75, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KWEBYPYSJJQFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.39, ALogP 1.9, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: HSWJYBAKPBFSOV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.52, ALogP 4.15, HBA 4, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1
InChIKey: OMRUHMMHFQEGRU-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 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccnc(O)n1
InChIKey: XEBIKXNLTIXWSW-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): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccc(O)nn1
InChIKey: QIGQORKIIZXLEM-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): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 = 1300 nM (pChEMBL 5.889999866485596)
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: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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(S(=O)(=O)CCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DRFSZHYHGYDGMT-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 515.53, ALogP -1.72, HBA 13, HBD 5, PSA 228.05, QED 0.17
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta
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), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
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 DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
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: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human 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: 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 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 DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58