lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1OC
InChIKey: GTXOPHNEQAFOSN-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.58, ALogP 1.8, HBA 8, HBD 5, PSA 167, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC
InChIKey: DXLIYVPHANGHIL-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.57, ALogP 1.94, HBA 8, HBD 5, PSA 167, QED 0.19
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
InChIKey: ASRZOKKKEGIGOW-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 607.52, ALogP 4.45, HBA 6, HBD 4, PSA 121.77, QED 0.22
Compound (SMILES): COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(-c3nnn[nH]3)c2)cc1OC
InChIKey: CHNKTSAOYXIGRF-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 627.54, ALogP 3.48, HBA 8, HBD 5, PSA 167, QED 0.16
Compound (SMILES): COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2cccc(-c3nnn[nH]3)c2)cc1OC
InChIKey: KLEHLFDSOCBYMG-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 587.48, ALogP 2.56, HBA 8, HBD 5, PSA 167, QED 0.17
Compound (SMILES): CN1CCN(Cc2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1
InChIKey: KXMCAKNRZYTIQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 390.41, ALogP 3.47, HBA 5, HBD 2, PSA 60.08, QED 0.71
Compound (SMILES): CN1CCN(c2cc(Cl)c3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1
InChIKey: RFGXEYDQPWXCCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.73, ALogP 3.87, HBA 5, HBD 2, PSA 60.08, QED 0.67
Compound (SMILES): CN1CCC(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1
InChIKey: FBFBLQCDCBRLRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.4, ALogP 4.53, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): Cc1nc(Nc2nc3cnc(N4CCN(C)CC4)cc3[nH]2)cc(C2CC2)c1F
InChIKey: YCNGNCARDVDXJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 381.46, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.72
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HTOOKGDPMXSJSY-STQMWFEESA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 318.33, ALogP -0.2, HBA 5, HBD 5, PSA 141.33, QED 0.48
Compound (SMILES): C#CCOc1ccc2oc(=O)ccc2c1
InChIKey: BJPVWUGQYQUNTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCN(CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MMAVCEZWOWSHTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.62, ALogP 4.69, HBA 4, HBD 2, PSA 57.26, QED 0.58
Compound (SMILES): CCN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: GDXNXPQGVOTDDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): CCN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MNXZMODOWBSHCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.67, ALogP 5.47, HBA 4, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): CN(CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: OXQMOFFMFYUAFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 408.59, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: PEFVDLQGFKDNNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.62, ALogP 4.69, HBA 4, HBD 2, PSA 57.26, QED 0.58
Compound (SMILES): CN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: PPDBWLSEOWISMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CLANWNRWLCNHQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 443.5, ALogP 3.7, HBA 6, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LNXFVCTVJXMJED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.53, ALogP 4.09, HBA 6, HBD 3, PSA 104.46, QED 0.29
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NZAHEPIMJGOXMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 471.56, ALogP 4.48, HBA 6, HBD 3, PSA 104.46, QED 0.26
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LSJUOQUGCKLCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 474.54, ALogP 3.49, HBA 6, HBD 4, PSA 116.49, QED 0.2
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
InChIKey: RIKRBQRHKWZGBG-IKPAITLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthiocholine substrate addition by Ellman's method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.56, ALogP 3.64, HBA 8, HBD 2, PSA 125.1, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: BVWHOZYQECWMFG-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGFR1 binding to NRP1 (unknown origin) measured after 2 hrs chemiluminescence analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 444.52, ALogP 4.44, HBA 5, HBD 3, PSA 88.27, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCCO2
InChIKey: SQHZQHNCEZHKQN-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) assessed as reduction in CRYAB-VEGFA (165) protein interaction
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.49, ALogP 4.13, HBA 5, HBD 3, PSA 88.27, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1nc2cc(Cl)ccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: QJVGASHCHIJFQH-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.83, ALogP 3.8, HBA 3, HBD 3, PSA 95.08, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1nc2cc(Cl)ccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIKey: QPRWMBFHSNDNEZ-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.86, ALogP 3.86, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(C[C@@H](NC(=O)c3ccc4ccccc4c3)C(=O)O)nc2c1
InChIKey: XUQLGNSZNDHHEM-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 373.41, ALogP 3.45, HBA 3, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C[C@@H](NC(=O)c3cc4ccccc4s3)C(=O)O)nc2c1
InChIKey: LBNGCASSTAVQIC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.44, ALogP 3.51, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): O=C(N[C@H](Cc1nc2cc(F)ccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: NKMPZFCFXCJBEY-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.38, ALogP 3.28, HBA 3, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): O=C(N[C@H](Cc1nc2cc(F)ccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIKey: ZFIXGUXXPXWZHV-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.4, ALogP 3.34, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): O=C(N[C@H](Cc1nc2ccccc2s1)C(=O)O)c1ccc2ccccc2c1
InChIKey: UQDWBOGXKBPVJN-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 376.44, ALogP 3.88, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: HOWVHHMEPAYTSJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 3.14, HBA 3, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1ccc2ccccc2c1
InChIKey: OPSTZHUZGYIIHY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 4.01, HBA 3, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): O=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JRJZXYIYEXKPQP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.4, ALogP 3.75, HBA 2, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JVAOFCLTAGCTAU-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 376.39, ALogP 3.89, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): O=C(O)C1(Cc2cc3ccc(F)cc3[nH]2)CSC(c2ccc3ccccc3c2)=N1
InChIKey: OAXGKKFOURUVRJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.47, ALogP 5.02, HBA 3, HBD 2, PSA 65.45, QED 0.5
Compound (SMILES): O=C(O)C1(Cc2cc3ccc(F)cc3[nH]2)CSC(CCc2c(Cl)cccc2Cl)=N1
InChIKey: FHXPZYVYXRJXQI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 451.35, ALogP 5.76, HBA 3, HBD 2, PSA 65.45, QED 0.5
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: LMUPDPNTOMUNSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 680.72, ALogP 10.18, HBA 5, HBD 3, PSA 78.94, QED 0.11
Compound (SMILES): Cl.O=C(NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: QCCKOXGFAWYVNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 610.59, ALogP 8.23, HBA 5, HBD 3, PSA 78.94, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: WYPHPMZHIINXNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 624.62, ALogP 8.62, HBA 5, HBD 3, PSA 78.94, QED 0.15
Compound (SMILES): Cl.O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: OTIZFDPORGWKQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 638.64, ALogP 9.01, HBA 5, HBD 3, PSA 78.94, QED 0.14
Compound (SMILES): COC(=O)c1c(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)no[n+]1[O-]
InChIKey: JZSBRNLTYOICGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 372.34, ALogP -0.32, HBA 7, HBD 0, PSA 119.89, QED 0.52
Compound (SMILES): NC(=O)c1c(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)no[n+]1[O-]
InChIKey: DSXZVYYFHLNOCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.33, ALogP -1.01, HBA 6, HBD 1, PSA 136.68, QED 0.68
Compound (SMILES): N#Cc1c(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)no[n+]1[O-]
InChIKey: FEGXDOSZRUEOHF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 339.31, ALogP -0.24, HBA 6, HBD 0, PSA 117.38, QED 0.66
Compound (SMILES): COC(=O)c1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: JICHGBXONQFZRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.34, ALogP 0.44, HBA 7, HBD 0, PSA 105.84, QED 0.72
Compound (SMILES): NC(=O)c1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: YXMGNEZPPGUCSF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.33, ALogP -0.25, HBA 6, HBD 1, PSA 122.63, QED 0.8
Compound (SMILES): N#Cc1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: NENMFFVPDORFKE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.31, ALogP 0.52, HBA 6, HBD 0, PSA 103.33, QED 0.76
Compound (SMILES): NC(=O)c1c(COc2ccc3c(c2)C2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-]
InChIKey: ACGYTTNTDBXQRF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.5, ALogP 0.83, HBA 7, HBD 1, PSA 145.91, QED 0.64
Compound (SMILES): N#Cc1c(COc2ccc3c(c2)C2CN(C(=O)C4CCCCC4)CC(=O)N2CC3)no[n+]1[O-]
InChIKey: USGBXUIDXFKZJM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.48, ALogP 1.61, HBA 7, HBD 0, PSA 126.61, QED 0.65
Compound (SMILES): NC(=O)c1nonc1COc1ccc2c(c1)C1CN(C(=O)C3CCCCC3)CC(=O)N1CC2
InChIKey: OQCKWZMTFGYPKE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.5, ALogP 1.6, HBA 7, HBD 1, PSA 131.86, QED 0.73
Compound (SMILES): O=C(O)C1(Cc2cc3ccc(F)cc3[nH]2)CSC(CC2c3ccccc3-c3ccccc32)=N1
InChIKey: LWHJBNGHGVYPFI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.54, ALogP 6.02, HBA 3, HBD 2, PSA 65.45, QED 0.39
Compound (SMILES): O=C(O)C1(Cc2cc3ccc(F)cc3[nH]2)CSC(/C=C/c2c(Cl)cccc2Cl)=N1
InChIKey: DTVKZUCXZKQFAI-VOTSOKGWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.33, ALogP 5.84, HBA 3, HBD 2, PSA 65.45, QED 0.51
Compound (SMILES): O=C(O)C1=C(C(=O)O)NC=CC1
InChIKey: SYHPGXUWPYJXOO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of glycogen phosphorylase b (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 169.14, ALogP -0.08, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WOGKJCFYMGJORG-XBXJFLBSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.38, ALogP -0.23, HBA 6, HBD 5, PSA 119.25, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VMCPCJUGMOJLFS-XYFZXANASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.41, ALogP -0.78, HBA 7, HBD 6, PSA 148.35, QED 0.4
Compound (SMILES): O=C(NC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YLSASLPOLFYUDU-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.3, ALogP -1.06, HBA 7, HBD 6, PSA 148.35, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YMBPHLVKRRBNTQ-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.36, ALogP -0.24, HBA 6, HBD 6, PSA 131.28, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LKCDLOUQOJQBRX-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 298.3, ALogP -1.39, HBA 6, HBD 6, PSA 131.28, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KIAHQWXLSODJCX-QHAFYCPUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.32, ALogP -1.38, HBA 6, HBD 5, PSA 119.25, QED 0.44
Compound (SMILES): O=C(C#Cc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JIRXDNRTDIXIHA-TVKJYDDYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 307.3, ALogP -2.05, HBA 6, HBD 5, PSA 119.25, QED 0.4
Compound (SMILES): O=C(NC(=O)c1ccccn1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CGKGUAIYBUNWNI-WSOSLHDDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.29, ALogP -2.68, HBA 8, HBD 6, PSA 161.24, QED 0.35
Compound (SMILES): COC(=O)CCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KREJVFLGESYPGC-UJDFUTJXSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 307.3, ALogP -2.75, HBA 8, HBD 5, PSA 145.55, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ATPPZJWZWDXLKS-TVKJYDDYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 311.33, ALogP -1.46, HBA 6, HBD 5, PSA 119.25, QED 0.45
Compound (SMILES): CC(C)c1ccc(C[C@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HJOFLVJJICDECE-YQFKOBQLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 75290 nM (pChEMBL 4.119999885559082)
Descriptors: MW 367.44, ALogP -0.1, HBA 6, HBD 5, PSA 119.25, QED 0.48
Compound (SMILES): O=C(CCCc1ccc2c(c1)CCCC2)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XAFXSLABZKEYPA-XIKSMUEASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 48680 nM (pChEMBL 4.309999942779541)
Descriptors: MW 379.45, ALogP -0.2, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BXIQZJVUHNZTDW-KLXRIHHNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.42, ALogP 0.28, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OPYZIUIJGFRFFX-AWRGUQPNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.4, ALogP -0.26, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NSADEBQKFSASLM-XIKSMUEASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.4, ALogP -0.35, HBA 7, HBD 5, PSA 128.48, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OVWALLFVBKERPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.79, ALogP 5.28, HBA 4, HBD 2, PSA 72.94, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AAMJDOSCUCFMCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 507.89, ALogP 6.84, HBA 4, HBD 2, PSA 72.94, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BPCPTLFPTBTOAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1060.83
Compound (SMILES): N#Cc1nonc1COc1ccc2c(c1)C1CN(C(=O)C3CCCCC3)CC(=O)N1CC2
InChIKey: QWPHIOYCOVATTA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.48, ALogP 2.37, HBA 7, HBD 0, PSA 112.56, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3C2C1
InChIKey: SEGSKVAZFOMHMF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 610.69, ALogP 2.84, HBA 9, HBD 0, PSA 146.19, QED 0.26
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4nonc4S(=O)(=O)c4ccccc4)cc3C2C1
InChIKey: NKOBDDXNDHOVQZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.69, ALogP 3.6, HBA 9, HBD 0, PSA 132.14, QED 0.34
Compound (SMILES): CC1CN(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KKWZWUIGSWGVBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.86, ALogP 3.4, HBA 4, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: SINJGGXCVOUQGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 2.5, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CC1CN(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(F)cc2)=N1
InChIKey: MGJJDFWKLZHELC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.88, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: SZNZPUJIPGZIKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.83, ALogP 3.01, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2cccc(Br)c2)cc1
InChIKey: OIRTZPJKLHLKEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.28, ALogP 3.12, HBA 4, HBD 0, PSA 49.74, QED 0.82
Compound (SMILES): CC1CN(c2ccc(S(C)(=O)=O)cc2)C(c2cccc(Br)c2)=N1
InChIKey: HQTQAJYHKGQFSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.31, ALogP 3.51, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2cccc(F)c2)cc1
InChIKey: WDDONVAZMNIULD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 2.5, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2cccc(Cl)c2)cc1
InChIKey: HEORYMCTBYDEDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.83, ALogP 3.01, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): Cc1cccc(C2=NCCN2c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HRGJAYRQSIAWFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 2.67, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): COc1ccc(C2=NCCN2c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: VBSVDZZULMEMNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.5, HBA 5, HBD 0, PSA 58.97, QED 0.85
Compound (SMILES): COc1cc(C2=NCCN2c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: SDCJPSBAELDULW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.5, HBA 5, HBD 0, PSA 58.97, QED 0.85
Compound (SMILES): COc1ccc(C2=NCCN2c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: YPBZRJJOBDDJQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.85, ALogP 3.02, HBA 5, HBD 0, PSA 58.97, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)c(F)c2)cc1
InChIKey: JJEBMBFIWLWSKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.64, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZNAORRVNWNZCTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.27, ALogP 3.66, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: MMJMCDHJIWTTJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.83, ALogP 4.03, HBA 4, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: JGUIZDSDTXOOHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): CC1CN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(F)cc2)=N1
InChIKey: PFAKPKBQEIPMNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.13, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: XEDQBNJZQCYXQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): CC1CN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HPEREXLFXNXCGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.84, ALogP 2.64, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2cccc(Br)c2)cc1
InChIKey: JVZZJPVPAWUURM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.27, ALogP 2.36, HBA 4, HBD 1, PSA 75.76, QED 0.89
Compound (SMILES): CC1CN(c2ccc(S(N)(=O)=O)cc2)C(c2cccc(Br)c2)=N1
InChIKey: SSBRGYWKBCIRNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.29, ALogP 2.75, HBA 4, HBD 1, PSA 75.76, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2cccc(F)c2)cc1
InChIKey: YKUSTIQXVZWLMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2cccc(Cl)c2)cc1
InChIKey: ZZKLXJXTFZOFCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): Cc1cccc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QGDQAPFTZGBKFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 1.91, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): COc1ccc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: MYEFALZXNPDAAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 349.39, ALogP 1.75, HBA 5, HBD 1, PSA 84.99, QED 0.91
Compound (SMILES): COc1cc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: IHDYTKAMCPXMDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 1.75, HBA 5, HBD 1, PSA 84.99, QED 0.91
Compound (SMILES): COc1ccc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: LDRGHKIKWGOFGI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.84, ALogP 2.26, HBA 5, HBD 1, PSA 84.99, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)c(F)c2)cc1
InChIKey: JGXLSYHSUVBCBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.35, ALogP 1.88, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QJQDLRKIAQUUHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.26, ALogP 2.91, HBA 4, HBD 1, PSA 75.76, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: MJYFZLDUXODMFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.81, ALogP 3.27, HBA 4, HBD 1, PSA 75.76, QED 0.85
Compound (SMILES): C=CCN1C(=O)C=C(C)OS1(=O)=O
InChIKey: STJZIODHBBRVOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 203.22, ALogP 0.18, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: FXVFRXSUGVKOEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 203.22, ALogP 0.77, HBA 4, HBD 0, PSA 64.96, QED 0.62
Compound (SMILES): C#CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: RGEJTOGJSXQUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 201.2, ALogP 0.21, HBA 4, HBD 0, PSA 64.96, QED 0.57
Compound (SMILES): CC1=CC(OCC#N)=NS(=O)(=O)O1
InChIKey: YLSJFAIUHLKODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 202.19, ALogP 0.1, HBA 5, HBD 0, PSA 88.75, QED 0.6
Compound (SMILES): CC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: UONGHJMLZKSCRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.22, ALogP -0.42, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): CC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: XKYXBFJJUICKDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 219.22, ALogP 0.17, HBA 5, HBD 0, PSA 82.03, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: ZQTQKPGGXJMGJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.24, ALogP -0.44, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): CCOC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: GXUFZUKCBVLTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.24, ALogP 0.14, HBA 6, HBD 0, PSA 91.26, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2[N+](=O)[O-])S(=O)(=O)O1
InChIKey: ACBFQLARQWFZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2ccccc2[N+](=O)[O-])=NS(=O)(=O)O1
InChIKey: GYSYOZZFLHSOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: KBGOJRMOFZLHSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61