lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: DJZTVNJMUOGWHU-FQEVSTJZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.57, ALogP 5.45, HBA 4, HBD 2, PSA 92.03, QED 0.3
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)CC(CC(=O)O)c3ccccc3)cc2)cc1
InChIKey: DWTHRMNDSBMPGY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.45, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
InChIKey: MIVAIVGHLJQVIT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.31, ALogP 6.37, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: WOTDIFKPTDYJBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.9, ALogP 6.03, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1ccc(C(CC(=O)O)CC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIKey: BLLBYMIHMOZYPS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 439.9, ALogP 5.73, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: AAPFKAWUMADDPS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.42, ALogP 4.97, HBA 5, HBD 2, PSA 118.77, QED 0.37
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: CXDHLMPYQMURSA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.9, ALogP 5.51, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccccc2F)cc1)c1ccccc1
InChIKey: FEVHHJGFOBPUMV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.44, ALogP 4.99, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: JLCBJMBPUIZUBE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.51, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(O)CC(CC(=O)Nc1ccc(OCC2CCCCC2)cc1)c1ccccc1
InChIKey: VEFCOVSSSNYNOG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.5, ALogP 5.23, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): NS(=O)(=O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: HTYFLNATYJZNKA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.94, ALogP 4.53, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): NS(=O)(=O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: DMSCAHDPEYGXKR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.39, ALogP 5.19, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)OCC(CO)c1ccc(OCc2ccccc2)cc1
InChIKey: CIAYTQKJSWSNDK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKCalpha C1 domain expressed in baculovirus infected insect Sf9 cells after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.44, ALogP 3.93, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)OCC(CO)c1ccc(OCc2ccccc2)cc1
InChIKey: QWEMZZCPRQAYMZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKCalpha C1 domain expressed in baculovirus infected insect Sf9 cells after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 376.45, ALogP 4.13, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: XJFPKGBBIGGHTH-BTUBRQENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 472.59, ALogP 3.28, HBA 6, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIKey: TTWDLOQNOSMNMX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: IBIBCFGIOQIBHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cc(C(F)(F)F)ccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: YALYZRWQAGAROS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.48, ALogP 3.57, HBA 5, HBD 1, PSA 62.24, QED 0.68
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: VSBWCQACGPVKBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.49, ALogP 3.7, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: BAQUUINKTMAUEY-WLHGVMLRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.51, ALogP 3.71, HBA 5, HBD 1, PSA 62.24, QED 0.63
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: LSHATFQUHCHGOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.45, ALogP 3.34, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MQDHWFBAOKEPSN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: IDTATHNFNARTJV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.5, ALogP 3.94, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1
InChIKey: GRIQSZFMJIFQQJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: YRDHRUOSFSGQHM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 526.64, ALogP 4.51, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZUIXHSIMKQZYPV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 612.69, ALogP 2.22, HBA 8, HBD 2, PSA 179.4, QED 0.24
Compound (SMILES): C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CC2)C(=O)N(C)C(=O)N3C)cc1F
InChIKey: BOSLWBPYCXECKC-YADARESESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.65, ALogP 3.74, HBA 5, HBD 0, PSA 81.24, QED 0.57
Compound (SMILES): C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIKey: ILKCLQBCDOSHSH-JZZRBVRFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from N-terminal 6xHis-GST-tagged human RORc ligand binding domain expressed in Escherichia coli after 3 hrs by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.56, ALogP 4.13, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc[nH]4)c3)ccc21
InChIKey: LDACHLNBCOVNBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.54, ALogP 6.19, HBA 6, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)ccc21
InChIKey: PYBNNACSMHESLC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 514.63, ALogP 7.86, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: SCUGTCMSRMQNNQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Cn1c(Nc2ccc(C(C)(C)C)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: JSLFPRZIKITLJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): Cn1c(Nc2cc(C(C)(C)C)ccc2F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: KLUQUTDAFSUQQQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.52, ALogP 7.35, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: DVJYMPYLFMEZMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: BSOYRWMMIWLZGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 536.41, ALogP 7.07, HBA 6, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)[nH]1
InChIKey: RECKFDASWBRPIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.44, ALogP 6.36, HBA 6, HBD 2, PSA 80.65, QED 0.29
Compound (SMILES): C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: CDJDNJYXUJBYJD-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: QSDMHOAEIDKWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.12, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: UGGVQUHIBMOFDZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.67, HBA 6, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3C)c2c1C
InChIKey: CUXWCTLHYIPDMJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.98, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12
InChIKey: PCNMAFAGYQATHH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.32, ALogP 3.58, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIKey: ZGSDVEBXWRCHHZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.35, ALogP 3.89, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to MNK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: VEGYNLNZHWVEIZ-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.37, ALogP 3.95, HBA 2, HBD 4, PSA 85.89, QED 0.44
Compound (SMILES): CC(C)c1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: SFNWWFZJXCCNJP-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.82, ALogP 4.6, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(N4CCCCC4)c3O)cc2c1
InChIKey: UPKHVFIPJSYMAP-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.42, ALogP 3.81, HBA 3, HBD 4, PSA 89.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(N4CCCCC4)n3)cc2c1
InChIKey: OQIRNRXCCUYMFO-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.41, ALogP 3.5, HBA 3, HBD 3, PSA 81.79, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)n3)cc2c1
InChIKey: VXVYXKAPTSJLCT-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.67, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(F)CCCCC4)n3)cc2c1
InChIKey: PHVFHKZPZJRDRJ-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.41, ALogP 4.64, HBA 2, HBD 3, PSA 78.55, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)[n+]3[O-])cc2c1
InChIKey: CMQOQSPVFQTXTQ-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 2.9, HBA 3, HBD 4, PSA 112.83, QED 0.25
Compound (SMILES): N#Cc1c(N)nc2nc(C3CCCCC3)ncc2c1N
InChIKey: OEWXPRMRLVUPSO-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 268.32, ALogP 2.11, HBA 6, HBD 2, PSA 114.5, QED 0.82
Compound (SMILES): N#Cc1c(N)nc2nc(CC3CCCCC3)ncc2c1N
InChIKey: IKSIEIXIIKHCFA-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 282.35, ALogP 2.18, HBA 6, HBD 2, PSA 114.5, QED 0.87
Compound (SMILES): CC(C)Cc1ncc2c(N)c(C#N)c(N)nc2n1
InChIKey: NYVSDMSJYZSZSW-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.29, ALogP 1.26, HBA 6, HBD 2, PSA 114.5, QED 0.82
Compound (SMILES): N#Cc1c(N)nc2nc(-c3ccccc3)ncc2c1N
InChIKey: XKKUNEDWQNJHSD-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 262.28, ALogP 1.73, HBA 6, HBD 2, PSA 114.5, QED 0.69
Compound (SMILES): N#Cc1c(N)nc2nc(Cc3ccccc3)ncc2c1N
InChIKey: MONBSZFSDXLASR-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 1.65, HBA 6, HBD 2, PSA 114.5, QED 0.74
Compound (SMILES): CC(C)(C)c1ncc2c(N)c(C#N)c(N)nc2n1
InChIKey: LTTXQGNRHWVIPF-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.29, ALogP 1.36, HBA 6, HBD 2, PSA 114.5, QED 0.72
Compound (SMILES): CSc1nc(C(C)(C)C)nc2nc(N)c(C#N)c(N)c12
InChIKey: DHUIOBIJTXNQDQ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 288.38, ALogP 2.08, HBA 7, HBD 2, PSA 114.5, QED 0.61
Compound (SMILES): Cc1nc(C(C)(C)C)nc2nc(N)c(C#N)c(N)c12
InChIKey: NTQQFESWRLRSNI-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.31, ALogP 1.67, HBA 6, HBD 2, PSA 114.5, QED 0.74
Compound (SMILES): CCCCc1nc(C(C)(C)C)nc2nc(N)c(C#N)c(N)c12
InChIKey: FJGQBWFMSTVOTA-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.39, ALogP 2.7, HBA 6, HBD 2, PSA 114.5, QED 0.9
Compound (SMILES): CC(C)(C)c1nc(CCCCC#N)c2c(N)c(C#N)c(N)nc2n1
InChIKey: JQGONWGIRZJPGP-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.4, ALogP 2.59, HBA 7, HBD 2, PSA 138.29, QED 0.82
Compound (SMILES): CC(C)(C)c1nc(CCCCCC#N)c2c(N)c(C#N)c(N)nc2n1
InChIKey: GEAAUHDYHXGWQO-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.43, ALogP 2.98, HBA 7, HBD 2, PSA 138.29, QED 0.8
Compound (SMILES): CC(C)(C)c1nc(C2CCCC2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: FNDDPBCSCMJEDM-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.41, ALogP 3.02, HBA 6, HBD 2, PSA 114.5, QED 0.84
Compound (SMILES): CC(C)(C)c1nc(CCCCCC2CCCCC2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: RBFNQUPNYAJJIX-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.57, ALogP 5.04, HBA 6, HBD 2, PSA 114.5, QED 0.66
Compound (SMILES): CC(C)(C)c1nc(-c2nccs2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: VDKRFQKJPXSMOG-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.4, ALogP 2.48, HBA 8, HBD 2, PSA 127.39, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2cccs2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: IEOHKMKJPWZXAU-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.41, ALogP 3.09, HBA 7, HBD 2, PSA 114.5, QED 0.71
Compound (SMILES): CC(C)(C)c1nc(-c2ccsc2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: UZRQFYMJYOVPSF-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.41, ALogP 3.09, HBA 7, HBD 2, PSA 114.5, QED 0.71
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: QCJGZTGHUJJPSZ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 318.38, ALogP 3.03, HBA 6, HBD 2, PSA 114.5, QED 0.71
Compound (SMILES): CC(C)(C)c1nc(-c2ccccn2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: CIUGFHLROKKVBP-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 319.37, ALogP 2.42, HBA 7, HBD 2, PSA 127.39, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2cccnc2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: XGSIFADIPRMVQG-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.37, ALogP 2.42, HBA 7, HBD 2, PSA 127.39, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2ccncc2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: UGCNRXUEBLUACM-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.37, ALogP 2.42, HBA 7, HBD 2, PSA 127.39, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2cnccn2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: YWEKXUMPGGUAIJ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 320.36, ALogP 1.82, HBA 8, HBD 2, PSA 140.28, QED 0.69
Compound (SMILES): CCOC(=O)c1csc(-c2nc(C(C)(C)C)nc3nc(N)c(C#N)c(N)c23)n1
InChIKey: CQJSZRYELOWXSZ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.46, ALogP 2.66, HBA 10, HBD 2, PSA 153.69, QED 0.63
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(C(=O)O)s2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: WETNWDVDPYAYPX-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 368.42, ALogP 2.79, HBA 8, HBD 3, PSA 151.8, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(-c2ncc[nH]2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: YNZDLZFZFPOIBQ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.35, ALogP 1.75, HBA 7, HBD 3, PSA 143.18, QED 0.62
Compound (SMILES): Cc1c[nH]c(-c2nc(C(C)(C)C)nc3nc(N)c(C#N)c(N)c23)n1
InChIKey: AJLMNTOBSPZDIL-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.38, ALogP 2.06, HBA 7, HBD 3, PSA 143.18, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(-c2ccn[nH]2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: RHYZNHFOUFSRSZ-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.35, ALogP 1.75, HBA 7, HBD 3, PSA 143.18, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(-c2cnn[nH]2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: QZLWMZZSKBYEKX-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 309.34, ALogP 1.14, HBA 8, HBD 3, PSA 156.07, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(-c2ncn[nH]2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: PWYBEDTYUJMQMU-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.34, ALogP 1.14, HBA 8, HBD 3, PSA 156.07, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(-c2ncco2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: VJHBZXQKYJWMJF-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.33, ALogP 2.01, HBA 8, HBD 2, PSA 140.53, QED 0.69
Compound (SMILES): CC(C)(C)c1nc(-c2nc(CO)cs2)c2c(N)c(C#N)c(N)nc2n1
InChIKey: FZSLQSIBSKUFQO-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.43, ALogP 1.97, HBA 9, HBD 3, PSA 147.62, QED 0.63
Compound (SMILES): COCc1csc(-c2nc(C(C)(C)C)nc3nc(N)c(C#N)c(N)c23)n1
InChIKey: BRFUDSYCUZOCFU-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.45, ALogP 2.63, HBA 9, HBD 2, PSA 136.62, QED 0.72
Compound (SMILES): O=C1C=C(NCC(=O)N2CCCC2)c2ccccc2C1=O
InChIKey: SMOBVYBLZVPNHW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.32, ALogP 1, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=C(CNC1=CC(=O)C(=O)c2ccccc21)NCCc1ccccc1
InChIKey: YEULAZFYZNLAQQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.38, ALogP 1.74, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2cc(F)ccc2C1=O
InChIKey: VNDIZOOPHYLNAF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.26, ALogP 3.37, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2cc(Br)ccc2C1=O
InChIKey: YPGCAIZURXUAGF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.17, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1=C(CCC(C)(C)O1)C2=O
InChIKey: LDYQPLHRLJXWCF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 2.93, HBA 5, HBD 0, PSA 61.83, QED 0.84
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccc(F)cc1C(=O)C2=O
InChIKey: NLISVJXCSAFEBY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.26, ALogP 2.89, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccc(Br)cc1C(=O)C2=O
InChIKey: NVGYMUVNCZJLST-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.17, ALogP 3.51, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccc(C#N)cc1C(=O)C2=O
InChIKey: PFKWJUILNGXIOS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.28, ALogP 2.62, HBA 4, HBD 0, PSA 67.16, QED 0.68
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccc([N+](=O)[O-])cc1C(=O)C2=O
InChIKey: WSOYGJAIIGBTGS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.27, ALogP 2.66, HBA 5, HBD 0, PSA 86.51, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C1=C(CCC(C)(C)O1)C(=O)C2=O
InChIKey: BTJBWGKHSDVJEM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 272.3, ALogP 2.76, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): CC1(C)CCC2=C(O1)c1cc(O)ccc1C(=O)C2=O
InChIKey: QDDMNOVUCSBTFM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): NC(=O)c1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: KRLXYVKWKDSKSA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 90 mins by LANCE method relative to control
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 1, PSA 100.47, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDVISLLDEAZEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IKUFKFYJNZPQLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.41, ALogP 2.96, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: WVXCHHVMFRGCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.3, ALogP 1.7, HBA 3, HBD 2, PSA 97.46, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GMVGWUYJGJHIMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 276.32, ALogP 1.1, HBA 3, HBD 2, PSA 103.25, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: HHTRRLDKXBHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.37, ALogP 0.72, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MBLDYEXWNFSKAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.29, ALogP 1.91, HBA 4, HBD 1, PSA 103.3, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: LRYBCKXOOIKQND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.4, ALogP 3.23, HBA 3, HBD 1, PSA 77.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccccc3)cc2)cc1
InChIKey: PQRZEEYLOZESIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.42, ALogP 3.08, HBA 3, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccccc3)cc2)cc1
InChIKey: KAYOZHWGXYWOBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.42, ALogP 3.59, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: PTEZTFFZVPXLDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.44, ALogP 3.02, HBA 5, HBD 1, PSA 103.53, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: SBXGYTFHVHPQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.45, ALogP 2.87, HBA 5, HBD 2, PSA 106.69, QED 0.64
Compound (SMILES): COC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: XMVBONCFTOUODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 381.45, ALogP 3.38, HBA 4, HBD 1, PSA 86.46, QED 0.69