lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(OC)c6)[nH]c5c4)cc3[nH]2)c1
InChIKey: LFYJKLSUGLJYKG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA incubated for 30 mins by agarose gel electrophoresis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 446.51, ALogP 6.46, HBA 4, HBD 2, PSA 75.82, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIKey: CDGVTULYNISERM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA incubated for 30 mins by agarose gel electrophoresis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 414.51, ALogP 7.06, HBA 2, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): c1cc(-c2nc3cc(-c4ccc5[nH]c(-c6ccncc6)nc5c4)ccc3[nH]2)ccn1
InChIKey: UHQFBTAJFNVZIV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA incubated for 30 mins by agarose gel electrophoresis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.43, ALogP 5.23, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CC[C@@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)C1
InChIKey: SCOCKGQONUJONV-LLVKDONJSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 343.45, ALogP 4.01, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIKey: QHZBBYLAKDGXAM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.33, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: BDIJIDPPFZISFQ-JLHYYAGUSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.41, ALogP 3.73, HBA 2, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(CN2CCCC2)cc1
InChIKey: YEKOQLAMWYTEEQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.28, ALogP 4.69, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: LXVJPLXSANONIL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 30 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.85, ALogP 3.81, HBA 4, HBD 2, PSA 102.4, QED 0.71
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCc1cn(-c2ccccc2-c2ccccc2)nn1
InChIKey: QXPHTSXTCFFING-WUKNDPDISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacteria assessed as reduction in NADH formation using [14C]NAM as substrate measured for 1 hr by coupled enzymatic assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.55, ALogP 4.87, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAONOPSUQKRGAX-PEAOEFARSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 990.18, ALogP -2.68, HBA 11, HBD 14, PSA 404.89, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WCCHVVMHWNBYPX-PEAOEFARSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 1033.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BQBLRVAWYXTIRR-IURAFAQNSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1271.66
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CNCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FMLNZTDPRUXRKS-DKKXDTQASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1371.79
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCC)CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JQNXGWPBDJPKJI-WGSYXVSUSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1596.22
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1
InChIKey: WLCCAYLWTHJGKL-NRNPVHEPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1476.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(C)C(N)=O
InChIKey: PJEHVZMSSMHRIX-ZTYVOHGWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1118.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
InChIKey: FNLRHCKDWBNOEN-IAUAMBRNSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1380.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: WYWILZFAEKZNSS-ZOOWYRFPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1434.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
InChIKey: AZRXIOXWFWDJLM-VFTSCDHBSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1442.83
Compound (SMILES): CN(C)c1ccc(COc2ccc(OCCF)cc2)cc1
InChIKey: ZXFMLCQMAZVLOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 289.35, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CN(C)c1ccc(COc2ccc(OCCOCCF)cc2)cc1
InChIKey: MBEXQPRDMJSWPJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 191.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.4, ALogP 3.7, HBA 4, HBD 0, PSA 30.93, QED 0.62
Compound (SMILES): CN(C)c1ccc(COc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: BTTYPOGLIYDFOL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 357.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.46, ALogP 3.71, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): COc1ccc(COc2ccc(OCCF)cc2)cc1
InChIKey: JCAQQOLIETVPQV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 276.31, ALogP 3.62, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(COc2ccc(OCCOCCF)cc2)cc1
InChIKey: IOEZDBDACCMUIG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 437.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 320.36, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.63
Compound (SMILES): COc1ccc(COc2ccc(OCCOCCOCCF)cc2)cc1
InChIKey: HTVHRWBQWAJYIS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 770.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.41, ALogP 3.66, HBA 5, HBD 0, PSA 46.15, QED 0.51
Compound (SMILES): CN(C)c1ccc(OCc2ccc(OCCF)cc2)cc1
InChIKey: DNFMREXXSVOVBA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 289.35, ALogP 3.68, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc(OCc2ccc(OCCF)cc2)cc1
InChIKey: XOCGNPQSPRJPAT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin)
Measurement: Ki = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.31, ALogP 3.62, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIKey: YIYLMDVRSNXYOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Activity at CB1R in mouse brain membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding preincubated for 60 mins prior to [35S]GTPgammaS addition by liquid scintillation spectrometric analysis
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 432.59, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.39
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=[N+]=[N-])cc12
InChIKey: UIIHDWBTJXGJBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.53, ALogP 5.63, HBA 3, HBD 2, PSA 96.89, QED 0.3
Compound (SMILES): [N-]=[N+]=NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JJHMNMIZOHGQLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 450.97, ALogP 5.64, HBA 3, HBD 2, PSA 96.89, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1cccnc1
InChIKey: ALVGMCFQOGIUFY-XYOKQWHBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 840000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCCC(=O)Nc1sccc1C(N)=O
InChIKey: QFUOJZBSCYPNSJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.27, ALogP 1.59, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: GPTXKTBHBIQZEL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.43, ALogP 4.1, HBA 5, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cnc(-c4cccnc4)s3)c12
InChIKey: WLVDKGGIDBZCCK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.35, ALogP 2.75, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): O=c1ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: JCIZDZAGSUATFA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.33, ALogP 2.44, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIKey: LGYZBTDIGHRUDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.63, ALogP 7.29, HBA 5, HBD 3, PSA 108.33, QED 0.24
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIKey: OWBQAZROQFUWPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.57, ALogP 6.51, HBA 5, HBD 3, PSA 108.33, QED 0.31
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(F)cc3F)c2)CC1
InChIKey: AAAQLZOAUALGQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.56, ALogP 6.65, HBA 5, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1
InChIKey: OPXCZLVWSZDHEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.56, ALogP 6.65, HBA 5, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3F)c2)CC1
InChIKey: PKCNVJASVJLWJX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.56, ALogP 6.65, HBA 5, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)c(F)c3)c2)CC1
InChIKey: DPNODDOHRQNXQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.56, ALogP 6.65, HBA 5, HBD 3, PSA 108.33, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)c(Cl)c3)c2)CC1
InChIKey: LZXYVBQGMXXZLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 557.02, ALogP 7.17, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): COc1cc(Oc2cc(NC(=O)N3CCC(O)(CC(C)C)CC3)cc(Oc3ccc(F)cc3)c2)ccc1C(=O)O
InChIKey: AQQGFOMOSGPZED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.6, ALogP 6.52, HBA 6, HBD 3, PSA 117.56, QED 0.28
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(CC(=O)O)cc3)c2)CC1
InChIKey: QCUXYYRTAQYVIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.6, ALogP 6.44, HBA 5, HBD 3, PSA 108.33, QED 0.29
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)C(=O)O)cc3)c2)CC1
InChIKey: SVAJTWPRBQSGLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 550.63, ALogP 7, HBA 5, HBD 3, PSA 108.33, QED 0.26
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C4(C(=O)O)CC4)cc3)c2)CC1
InChIKey: UJALKKPSLFYGLX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 562.64, ALogP 6.93, HBA 5, HBD 3, PSA 108.33, QED 0.26
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(C)(C)C(=O)O)c3)c2)CC1
InChIKey: ZFHCHLJDEOWYNZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 564.65, ALogP 7.18, HBA 5, HBD 3, PSA 108.33, QED 0.25
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): CC(C)C1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: DJIXMLDGVRLHIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 536.6, ALogP 6.4, HBA 5, HBD 3, PSA 108.33, QED 0.31
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(C4CCCCC4)C3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: DBQXXSHEVMMOHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.66, ALogP 7.32, HBA 5, HBD 3, PSA 108.33, QED 0.26
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(C4CCCC4)C3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: AFNDMYLRRQXVOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at S1P2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in intracellular calcium ion concentration by Fura-2AM based fluorescence analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 562.64, ALogP 6.93, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FEBNKZCMOYWVDL-WOMAIYNZSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement [125I]alpha-bungarotoxin from untagged Aplysia californica AChBP expressed in Sf9 cells by competitive binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1679.01
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NYTYJMLEJWHHCG-VAYQAVKTSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement [125I]alpha-bungarotoxin from untagged Aplysia californica AChBP expressed in Sf9 cells by competitive binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1352.57
Compound (SMILES): Cc1cc(C)c(Oc2cc(Cl)nc(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIKey: OABIRUFMVLLFCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 p66/p51 using poly(rA) template/oligo(dT)16 primer after 40 mins by PicoGreen-based spectrofluorometric method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.85, ALogP 6.07, HBA 4, HBD 1, PSA 57.94, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(C#N)cc2)c1
InChIKey: ZRWUUOGDOSDPHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 p66/p51 using poly(rA) template/oligo(dT)16 primer after 40 mins by PicoGreen-based spectrofluorometric method
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.83, ALogP 5.63, HBA 5, HBD 1, PSA 81.73, QED 0.6
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(NCCN(C)C)nc(Nc2ccc(C#N)cc2)c1
InChIKey: AFQDSWIHBRCOSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-dUTP/biotin-dUTP/dTTP nucleotides incubated for 1 hr by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.52, ALogP 4.95, HBA 7, HBD 2, PSA 97, QED 0.53
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)c1[nH]c2ccc(Cl)cc2c1CCN=C=S
InChIKey: HCEQRQFUJFEIJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.04, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.34
Compound (SMILES): [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: LAVRGFYZHOYEFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 399.46, ALogP 5.93, HBA 4, HBD 2, PSA 106.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(N=C=S)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: UPBABYTUWFYDNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 415.52, ALogP 5.73, HBA 5, HBD 2, PSA 69.62, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: IEBDUSKHJNOFNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as effect on CP55,940-induced inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by CP55,940 addition measured for 30 mins by HitHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 6.22, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)[C@]1(C)C/C=C/C(C)(C)O)C2=O
InChIKey: FNFRCUZUVSMULW-ADBHHMNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate assessed as substrate hydrolysis preincubated for 20 mins followed by substrate addition measured after 30 mins by Ellman's assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 568.8, ALogP 7.06, HBA 6, HBD 1, PSA 97.74, QED 0.16
Compound (SMILES): CCC(C)C(=O)[C@@H]1C(=O)[C@]2(CC=C(C)C)OC(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)C/C=C/C(C)(C)O)C2=O
InChIKey: LBVPJWYDLJNRSM-MVLLCHJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate assessed as substrate hydrolysis preincubated for 20 mins followed by substrate addition measured after 30 mins by Ellman's assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 582.82, ALogP 7.45, HBA 6, HBD 1, PSA 97.74, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)C(CC=C(C)C)C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
InChIKey: HUDMOFCNNMXLSF-RWPWKDLBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.74, ALogP 8.23, HBA 6, HBD 0, PSA 71.06, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
InChIKey: QZVQQCQYQVEWQY-HBKJEHTGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 640.86, ALogP 9.96, HBA 6, HBD 0, PSA 71.06, QED 0.09
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O
InChIKey: ILBSAFMILPKKJD-IDNFMCKDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 504.62, ALogP 6.74, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
InChIKey: ZOMGRILLUAFNOQ-XWFCZIMXSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 640.86, ALogP 10.1, HBA 6, HBD 0, PSA 71.06, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
InChIKey: ZVHOQPYAJRXQOK-ACPQRTMYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 777.1, ALogP 13.41, HBA 6, HBD 0, PSA 71.06, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)C(C/C=C(\C)CCC=C(C)C)(C/C=C(\C)CCC=C(C)C)C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
InChIKey: PIEACPSHPUMAIE-FKTZWMEISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 913.34, ALogP 16.86, HBA 6, HBD 0, PSA 71.06, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O
InChIKey: UMWDQHFMMBRBRR-WYACPPMPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.74, ALogP 8.46, HBA 6, HBD 1, PSA 82.06, QED 0.12
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: YQKMWYCOIVVCAP-FYBVFOBSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 777.1, ALogP 13.55, HBA 6, HBD 0, PSA 71.06, QED 0.05
Compound (SMILES): OCc1ccc(-c2cc3c(NCc4ccccc4)ncnc3s2)cc1
InChIKey: JRTODMUHCBYSOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.44, ALogP 4.46, HBA 5, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccccc4)ncnc3s2)cc1
InChIKey: HMTNGGQPUKYRKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.42, ALogP 4.59, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): COc1cc(CO)ccc1-c1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: HITSFZOVCVGJEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.47, ALogP 4.47, HBA 6, HBD 2, PSA 67.27, QED 0.52
Compound (SMILES): COc1cc(CO)ccc1-c1cc2c(Nc3ccccc3)ncnc2s1
InChIKey: RNJBDSKCYVELPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.44, ALogP 4.6, HBA 6, HBD 2, PSA 67.27, QED 0.54
Compound (SMILES): C#Cc1cccc(Nc2ncnc3sc(-c4ccc(CO)cc4OC)cc23)c1
InChIKey: NPJSPPFBZCSOGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.46, ALogP 4.58, HBA 6, HBD 2, PSA 67.27, QED 0.49
Compound (SMILES): COc1cc(CO)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: UFAGMYBEPBELPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.88, ALogP 5.4, HBA 6, HBD 2, PSA 67.27, QED 0.46
Compound (SMILES): COc1cc(C=O)ccc1-c1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: HZJBPOLPUNPWEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.45, ALogP 4.79, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1cc(C=O)ccc1-c1cc2c(Nc3ccccc3)ncnc2s1
InChIKey: YKBSTCIMMWNFBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.43, ALogP 4.92, HBA 6, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): COc1cc(C=O)ccc1-c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: BSQVJNCDUAEBNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.86, ALogP 5.72, HBA 6, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1
InChIKey: IVSHHGRRDLCTLF-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.45, ALogP 5.23, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(C(N)=O)cc3)cc12)c1ccccc1
InChIKey: JGNXXXKYBVWYEJ-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.47, ALogP 4.63, HBA 5, HBD 2, PSA 80.9, QED 0.53
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(S(C)(=O)=O)cc3)cc12)c1ccccc1
InChIKey: NDNROOMOCCOVQA-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.54, ALogP 4.93, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(CO)cc3F)cc12)c1ccccc1
InChIKey: QVBAQXYZVJTSLC-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.46, ALogP 5.16, HBA 5, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(C=O)cc3F)cc12)c1ccccc1
InChIKey: LJPJBQCFWBHSEJ-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.44, ALogP 5.48, HBA 5, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1
InChIKey: QXBIJLLPORMKGP-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.45, ALogP 5.23, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIKey: JZOZYQWUEDKSAF-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.47, ALogP 4.63, HBA 5, HBD 2, PSA 80.9, QED 0.53
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3cccc(S(C)(=O)=O)c3)cc12)c1ccccc1
InChIKey: FBRWDQZMCIXXBH-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.54, ALogP 4.93, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3cccc(C=O)c3)cc12)c1ccccc1
InChIKey: WBYQYOJFKLMZCX-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.45, ALogP 5.34, HBA 5, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(F)c(C=O)c3)cc12)c1ccccc1
InChIKey: DXZUTLDYLLPFSW-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.44, ALogP 5.48, HBA 5, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: ZXZQKHBNVGUISZ-OQLLNIDSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYIBVOVUEMIVFG-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 290.34, ALogP 2.1, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: YLZCXFNEZYMLLJ-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: PMWKACHIQCGHSD-LZYBPNLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.76, ALogP 2.44, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RYYKDXCWLZFTCU-HYARGMPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.44, ALogP 3.66, HBA 4, HBD 1, PSA 81.75, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: ZBUILKZAUXTOSA-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.21, ALogP 3.1, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1
InChIKey: AAUFHLHZUYBELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: QKZSRLOSFYYOGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.12, ALogP 3.18, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: DJMASVGBPFTKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIKey: WYGRGDRZBZTNBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YTMZVBZYPIINAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 276.36, ALogP 2.25, HBA 3, HBD 2, PSA 72.19, QED 0.9