lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)COc2ccc(Nc3cc4c(cn3)ncn4CC3CC3)cc21
InChIKey: CHDUKKNKCRHGSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.39, ALogP 2.94, HBA 6, HBD 1, PSA 72.28, QED 0.78
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1
InChIKey: NRSYNYFTCOANQY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(N)=O
InChIKey: CLDBVOKEECSAII-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.39, ALogP 5.25, HBA 2, HBD 1, PSA 55.98, QED 0.53
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[nH]1
InChIKey: FFEWZJDIIOWZHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.4, ALogP 4.64, HBA 3, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O
InChIKey: WAWFWUZOFSLAPI-NEKOHDDDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain (unknown origin) expressed in Escherichia coli BL21 (DE23) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1984.1
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NC1CCCCC1
InChIKey: MVULQCLNWNITMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.42, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)nc1)c1ccccc1Cl
InChIKey: KJURVIUOHBSRID-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): O=c1oc2ccc(Br)cc2cc1/C(CS(=O)(=O)c1ccccc1)=N/Nc1ccccc1
InChIKey: LNJKREOJEOAVGI-YYADALCUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 497.37, ALogP 4.85, HBA 6, HBD 1, PSA 88.74, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MTOANVDDVBYSBV-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1226.46
Compound (SMILES): O=C(O)CC1(C(=O)NCc2ccccc2)Cc2ccccc2C1
InChIKey: IGSVPXLWRONORH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 309.37, ALogP 2.56, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: PRDBAMITAOOWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 373.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.51, ALogP 1.3, HBA 5, HBD 2, PSA 95.74, QED 0.7
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Oc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: HBKBYJFDOBZPHK-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.52, ALogP 4.75, HBA 7, HBD 1, PSA 82.81, QED 0.57
Compound (SMILES): COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5c4COCC5)n3)cc2)CC1
InChIKey: UKIRGPFKPDEHGI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.63, ALogP 4.05, HBA 9, HBD 1, PSA 80.57, QED 0.38
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccccc4N)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MGHDEJKRZAHFEN-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): CC1(O)CCN(C(=O)Nc2nc3c(OCCF)ccc(N4CCOCC4)c3s2)CC1
InChIKey: FKAMJDQVNRCUNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 2.86, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): Cn1cc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)cn1
InChIKey: GBMZARAMVCEPLW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): CC(C)c1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIKey: MNVNKWBDLWRIBB-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.5, ALogP 4.64, HBA 5, HBD 0, PSA 80.75, QED 0.4
Compound (SMILES): O=C1N=C(N[C@H]2CCC[C@@H]2O)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: KORLHUPICCNRMF-MFUVWIPLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.88, ALogP 4.07, HBA 5, HBD 2, PSA 74.83, QED 0.77
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSCc1ccc(Cl)c(Cl)c1
InChIKey: TUGMJIARNOPFMQ-UMLKCODCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.29, ALogP 1.95, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CNC(=O)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: FNADWWNEWHGSQV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.32, ALogP 1.22, HBA 5, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c(N)c1
InChIKey: OXKDXCSGKZRFEC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.44, ALogP 3.88, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(C(F)(F)F)c1F
InChIKey: LXVFBDACKZRBFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 621.99, ALogP 6.68, HBA 7, HBD 2, PSA 88.61, QED 0.16
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)cc1
InChIKey: WSVZSZVSZTYTCC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.36, ALogP 4.68, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): C[S+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: QYCCLUSYHJXDEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by 3 nM A2A agonist NECA addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.67, ALogP 2.2, HBA 13, HBD 1, PSA 143.01, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc(OC)cc3)ccc12
InChIKey: WUYPMJJFXQNSHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 412.45, ALogP 4.62, HBA 4, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: UKANXJXTMKQJPI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2OCCN2CCCC2)c1=O
InChIKey: SLXCYKCZBAUQHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 515.66, ALogP 4.25, HBA 7, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OOMLHXHRUNEATO-HKMCSLCLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 4265.86
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2oc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JVAIFRVNMGZFOG-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 298.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 593.66, ALogP 3.75, HBA 8, HBD 2, PSA 160.06, QED 0.14
Compound (SMILES): CC(C#Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)o1)N(O)C(N)=O
InChIKey: IGZMDFJSTKRJEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.34, ALogP 2.74, HBA 4, HBD 3, PSA 108.8, QED 0.42
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(/C=C/CCO)cn2)cn1
InChIKey: HWJXFVLYPYGUCO-HNQUOIGGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.47, ALogP 2.29, HBA 8, HBD 4, PSA 118.78, QED 0.55
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCC(c2ccccc2)C1
InChIKey: INCLVSXDXRYFKE-WWGLSMKPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.65, ALogP 5.95, HBA 2, HBD 3, PSA 56.92, QED 0.32
Compound (SMILES): CCNC(=O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIKey: QSNIEZHAVWGVBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.89, ALogP 3.99, HBA 5, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): N#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3Br)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: QPSRCYLPHQWFGV-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 587.47, ALogP 5.11, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccc(Cl)cc1
InChIKey: XKGOZZFXSKAQGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.88, ALogP 3.68, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): CC(F)(F)[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1Cl
InChIKey: WWZADHLIXKLNEA-XRGYYRRGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 328.71, ALogP 1.93, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCC(=O)NCCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZVORSRXFFRJFHE-XBBCRCNSSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 4244.97
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: RBZRCEPYYVFROZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Alpha Screen Assay: AlphaScreen is a bead-based, non-radioactive Amplified Luminescent Proximity Homogeneous Assay. The details are not described in this patent.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 604.15, ALogP 5.43, HBA 8, HBD 4, PSA 128.35, QED 0.27
Compound (SMILES): C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: ZMLLDRWWCOURCP-NFDJEIBPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.34
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)s2)c(F)c1
InChIKey: NVJBPADADLIRSJ-RTHLEPHNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 401.82, ALogP 3.09, HBA 4, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): Cc1cc(C2CC2)ncc1N1CC(NC(=O)c2sc3nnc(Cl)c(C)c3c2N)C1
InChIKey: GNOLXGOPNDCNND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.95, ALogP 3.43, HBA 7, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: VSQDOVCYPJDCLP-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.91, ALogP 5.73, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CC1CCc2ccccc2N1CC(=O)N1CCCCC1
InChIKey: CYYRAGLOTVMQRX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.39, ALogP 2.84, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc2[nH]c(-c3cc(F)cc(F)c3)nc2c(N2CCC(CN3CCN(C)CC3)CC2)n1
InChIKey: WYYUXFCVHVOJEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.54, ALogP 3.68, HBA 5, HBD 1, PSA 51.29, QED 0.67
Compound (SMILES): NC(=O)CCc1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIKey: IZGUXOXQPJWVDK-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 482.57, ALogP 3.8, HBA 6, HBD 1, PSA 79.53, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JXWWZNPMQPMYET-DBJBKWJYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Reversal of MRP2-mediated multidrug resistance in human KBV cells assessed as cisplatin IC50 at 5 uM after 72 hrs in presence of cisplatin by MTT assay (Rvb = 4902.89 +/- 130.33 nM)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 708.06, ALogP 7.91, HBA 8, HBD 3, PSA 114.32, QED 0.22
Compound (SMILES): C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: VMXYEGKTDZLBEU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 554.6, ALogP 4.14, HBA 7, HBD 2, PSA 128.17, QED 0.32
Compound (SMILES): COc1cccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc12
InChIKey: LETXEVYKOCKAMK-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](Cc3ccccc3)N2)c1O
InChIKey: CKOYOYZZWAJOMZ-HNNXBMFYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.91, ALogP 2.74, HBA 6, HBD 3, PSA 107.86, QED 0.64
Compound (SMILES): COC(=O)c1cc(OC[C@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])ccc1OC[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: NKYKYQXPUUCRKQ-XTJLUVPXSA-J
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 636.56, ALogP -1.75, HBA 16, HBD 4, PSA 299.16, QED 0.11
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OC)c3nc(C4(C(=O)NCC(C)C)CC4)nn23)cc1
InChIKey: KGMRKMZTXDWKFG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.49, ALogP 3, HBA 7, HBD 1, PSA 94.82, QED 0.59
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: PUQABPQRYOQAJM-YSJZXXSHSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 569.52, ALogP -4.57, HBA 13, HBD 7, PSA 253.76, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IACCTBOUQAUNJX-DXGYTEMZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 4942.62
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIKey: NGUQKENDSNDQRE-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.5, ALogP 2.32, HBA 6, HBD 2, PSA 77.57, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)ccc2OC)cc1.Cl
InChIKey: KDFKNVWQMRXIBP-BOXHHOBZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.48, ALogP 4.04, HBA 7, HBD 2, PSA 120.7, QED 0.42
Compound (SMILES): c1cnc(Nc2nnc(-c3cccc4ccccc34)o2)nc1
InChIKey: XWDVGVZCDUPRMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate at 0.15 to 0.6 uM preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method based Line-weaver Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.3, ALogP 3.42, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MZCCUQKOWUZLFX-JXSGGZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.52, ALogP 4.33, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFTWSJXWXYKCCX-VMUDFCTBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.33, ALogP 0.91, HBA 11, HBD 5, PSA 196.99, QED 0.19
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)nc45)cc23)c1
InChIKey: VOQNQTFJRJTHLB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 646.71, ALogP 5.6, HBA 7, HBD 4, PSA 158.41, QED 0.16
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: RQMDOQBXCRVCIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): CNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: HZYXNYMRXJBXSR-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.49, ALogP 0.47, HBA 7, HBD 2, PSA 99.69, QED 0.65
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3COC3)nc2cn1
InChIKey: SQQPMBSPMINFIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.47, ALogP 2.74, HBA 7, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1Oc1ccc(F)cc1F
InChIKey: SXFXWHDZNCBBBF-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Binding affinity to HSP27 (79 to 176 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by HSQC NMR analysis
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 296.19, ALogP 3.57, HBA 5, HBD 0, PSA 95.51, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MRMSWYURKRGZIH-NWBNRONCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1447.8
Compound (SMILES): COCCN1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC1
InChIKey: XRCXUMCYFWSHMT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.38, ALogP 2.46, HBA 5, HBD 1, PSA 67.6, QED 0.85
Compound (SMILES): CN1CCN(CCCOc2ccc3occc(=O)c3c2)CC1
InChIKey: GEOHNFXJNSSCCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 302.37, ALogP 1.81, HBA 5, HBD 0, PSA 45.92, QED 0.79
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccc(F)cc3F)n3nccc3n2)C1
InChIKey: GCJJGTJHVVEQGA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 344.37, ALogP 2.68, HBA 6, HBD 2, PSA 71.48, QED 0.76
Compound (SMILES): CSc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(Cl)c1O
InChIKey: WTDNIIPBZKOONK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.85, ALogP 3.16, HBA 5, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2nc(-c4onc(-c5ccccc5)c4C(F)(F)F)oc2-3)C1
InChIKey: OLEVTJZSIOFZST-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): CC(C)N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZLVIPALKYFKUPO-ZGXDEKTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 670.59, ALogP 5.68, HBA 4, HBD 0, PSA 74.76, QED 0.3
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCCC2)CCN(CCc2ccccc2)CC1
InChIKey: LZGHUZDVFBBPKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.68, ALogP 5.35, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-AABGKKOBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CCN1CCCC1CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIKey: QMDUQAIJFWAUNH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 313.41, ALogP 1.79, HBA 5, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1cccc2c1CCC2
InChIKey: JJNRMXSXMKQTLV-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 634.82, ALogP 5.09, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)cc32)cc1
InChIKey: JWYCUNYGNQEQHR-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N7CCOCC7)c6)cc45)nc23)CC1
InChIKey: LSFBVJMPKITMEO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.59, ALogP 3.15, HBA 8, HBD 2, PSA 102.09, QED 0.39
Compound (SMILES): COc1ccc(N(C(=O)C#C[Si](C)(C)C)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: BVTWNCLPYQNFLW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 525.15
Compound (SMILES): C[C@@H](NC(=O)C1(CC(=O)O)Cc2ccccc2C1)c1cc2ccccc2o1
InChIKey: BEFQVBYUSFLDRN-CQSZACIVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.87, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): Nc1c(Br)cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1Br
InChIKey: XBIPXVOORRLVNY-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 453.09, ALogP 3.98, HBA 5, HBD 1, PSA 78.62, QED 0.32
Compound (SMILES): COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: CHCPQXNUIIWEQN-CXMAZGKPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 714.62, ALogP 9.75, HBA 3, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: AQAOGHQLZAEPQI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.53, ALogP 3.5, HBA 9, HBD 2, PSA 136.81, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: QRFRVZOYINOQSM-DZYLNUHTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 > 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2347.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LRXFEHJUJZDISP-VQHVLOKHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 582.8, ALogP 5.49, HBA 9, HBD 2, PSA 103.6, QED 0.24
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4cnn(C)c4)C(=O)C3)cc2n1
InChIKey: JUOFQICOPGYEIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 557.68, ALogP 3.01, HBA 11, HBD 0, PSA 97.44, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(OCc3ccccc3C(F)(F)F)C2)n1
InChIKey: DYKSHMYSIXRYAI-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.35, ALogP 3.3, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): c1cnc2c(Nc3ccc4c(NC5CCC5)nccc4c3)n[nH]c2c1
InChIKey: WUSHHFGJOLSBQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 330.4, ALogP 4.21, HBA 5, HBD 3, PSA 78.52, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1-c1ccccc1
InChIKey: XYLVZKXNIYAIQC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 408.44, ALogP 2.82, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: REUWMHUXYSFQMA-XAYXJRQQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 590.48, ALogP 3.8, HBA 8, HBD 2, PSA 148.9, QED 0.19
Compound (SMILES): CC(C)Nc1c(-c2cn(CCCO)nn2)cnc2sc(-c3cncs3)cc12
InChIKey: PCBDWURYIKEHOP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using IPTSPITTTYFFFKKK peptide as substrate in presence of ATP measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.53, ALogP 3.88, HBA 9, HBD 2, PSA 88.75, QED 0.49
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC(N)=O)CC3=O)cc2n1
InChIKey: REVREHDZOIBYAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.65, ALogP 1.56, HBA 10, HBD 1, PSA 122.71, QED 0.38
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CTBDBTYOMWFUJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.53, ALogP 3.13, HBA 10, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): O=C(/C=C/c1cc(Cl)cc(Cl)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: MMRQAJBLVZTUQQ-ORCRQEGFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 4.75, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: XMXUFLCMHKGEAV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.12, ALogP 5.28, HBA 4, HBD 1, PSA 86.79, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc3ccccc3oc2=O)cc1
InChIKey: GCNLCIBHNCJZPP-HPNDGRJYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 511.58, ALogP 3.04, HBA 8, HBD 2, PSA 148.9, QED 0.22