lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1ccncc1
InChIKey: VKQHKDRUJHCZSR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): O=C(OCc1cccc2cnccc12)c1cc(NC(=O)[C@H]2CCCN2)ccc1Cl
InChIKey: ZVIPUURZBUGMMS-HXUWFJFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.87, ALogP 3.94, HBA 5, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(C#N)cc2)c(=O)n3C)cc1
InChIKey: DHEKBRGQWVRLDI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.43, ALogP 2.17, HBA 7, HBD 0, PSA 85.61, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: OUXMVSMZCBYMLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCC1(CC)C(=O)N(Cc2ccc(C(=O)OCc3ccccc3)cc2)C1=O
InChIKey: DHXWXHIEOYCJLR-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.43, ALogP 3.72, HBA 4, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CC(C)(C)c1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: UXEUKLSFEVEINR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 523.59, ALogP 5.86, HBA 5, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: OBBQLJONBPIFJQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.39, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)c2cn(-c3ccc(F)cc3)c(SCc3c(F)cccc3Cl)n2)cc1OC
InChIKey: DQUDTGGMVDLJCT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in HEK293T cells assessed as cAMP level by TR-FRET analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.03, ALogP 7.44, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIKey: SFVLIEZTBJKXKQ-PPZCWDAYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.31, ALogP 4.8, HBA 4, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): Cc1cc(C)c(-c2ccc3cccnc3n2)c(O)c1
InChIKey: BUTLQDDPHXZUQR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1
InChIKey: JXOSVPCBZJCABA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 catalytic domain (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 280.28, ALogP 1.85, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XCIUTHXIIIHGSD-PBUZXMBLSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to his-tagged human LAG-3 assessed as dissociation constant by MST analysis
Measurement: Kd = 9940 nM (pChEMBL 5)
Descriptors: MW 1041.29
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FTLRXYYBGKVSBQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.14
Compound (SMILES): COc1c(Cl)cccc1CCP(=O)(O)C(N)CCC(=O)O
InChIKey: RCXRZRUKFBKANK-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.72, ALogP 2.31, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): O=c1c2nc(Cl)cnc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: XARNQESZHYSPAS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 500.73, ALogP 4.08, HBA 7, HBD 1, PSA 106.84, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)cc3C2=O)C(=O)N1
InChIKey: RORGXBZSQPVGQZ-SIOTYANSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 935.97, ALogP 6.45, HBA 10, HBD 4, PSA 195.79, QED 0.07
Compound (SMILES): COCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: YNPLAFXMEXYZCS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.34, ALogP 6.74, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2)cc1C
InChIKey: QHGGWUYWKJXFGZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 2.6, HBA 5, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3CCC3)C(O)S(=O)(=O)[O-])cc12.[Na+]
InChIKey: STZZSYWRIQOZFS-HAHMTZEBSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by plate reader assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 495.6, ALogP 2.2, HBA 6, HBD 5, PSA 157.82, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(Cl)n1
InChIKey: VJNNSZIFIJZATP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.95, ALogP 2.88, HBA 6, HBD 2, PSA 82.5, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(/C=C/C2=[O+][B-](F)(F)OC(/C=C/c3ccc(N(CC)CC)nc3)=C2CCCOc2c(C)cccc2C)cc1
InChIKey: OWAQAQZWMZDYCM-KBQFLUNPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta plaques 1 to 42 (unknown origin) assessed as dissociation constant
Measurement: Kd = 505.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 629.6
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4s3)cc(C)cc2n1
InChIKey: XXALLFRAJGDXLU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 89.31 nM (pChEMBL 7.050000190734863)
Descriptors: MW 631.69, ALogP 5.6, HBA 10, HBD 1, PSA 125, QED 0.21
Compound (SMILES): COc1ccc(OC(=O)C(Cc2cn(-c3ccc(F)cc3)nn2)Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)cc1
InChIKey: NMDRPELOBRVMDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 16140 nM (pChEMBL 4.789999961853027)
Descriptors: MW 585.64, ALogP 6.3, HBA 8, HBD 0, PSA 94.96, QED 0.14
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(Br)cc3)nn2)(Cc2c[nH]c3ccccc23)C(=O)O1
InChIKey: JYDARPTWOKCZQF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.36, ALogP 4.12, HBA 7, HBD 1, PSA 99.1, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c(C(=O)O)c1
InChIKey: PQIGQMUXPWYLGW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.39, ALogP 5.06, HBA 4, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): O=c1cnc2ccc(-c3cnc4ccccn34)nc2n1Cc1ccccc1
InChIKey: JHZXLFYSMZJQPV-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 353.39, ALogP 3.15, HBA 6, HBD 0, PSA 65.08, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC(C(N)=O)C4)CC2)c1C
InChIKey: DJDMJBZIEZIKNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.97, ALogP 3.06, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): C=C(C(=O)Nc1ccc(N(CC)CC)cc1)C(F)(F)F
InChIKey: COKPDQBITPBDRY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.3, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: HCBGCNJUWOIJDH-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.59, ALogP 5.38, HBA 5, HBD 1, PSA 70.87, QED 0.44
Compound (SMILES): O=C1CCC(N2Cc3c(NCCOCCOCCOCCNC(=O)c4ccc(O[C@H]5CC[C@H](NC(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: RHLGLQOPXQYYFK-HDGSNFBOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 854.88, ALogP 4.75, HBA 11, HBD 5, PSA 194.89, QED 0.08
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: PVSAZGHLDWSSJJ-YTMVLYRLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 621.55, ALogP 4.92, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): FC(F)Oc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: GZNUMHPRTTZGTC-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.34, ALogP 2.72, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IZQOXTUCFSDMDE-DEUABTNHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1687.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc(F)cc2)cc1
InChIKey: JIAMJPUZVGEHTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 366.44, ALogP 2.64, HBA 4, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1cccc2cc(-c3ccc(NC(=O)c4ccc(CCl)cc4)cc3)c(=O)oc12
InChIKey: KAYVLXUZFXINIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.86, ALogP 5.46, HBA 4, HBD 1, PSA 68.54, QED 0.34
Compound (SMILES): CC1(NC(=O)c2cc3cc(Oc4ncc(F)cc4OCC(F)(F)F)ccn3n2)CCS(=O)(=O)CC1
InChIKey: JQRRNZBPBQAAKU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 516.47, ALogP 3.3, HBA 8, HBD 1, PSA 111.89, QED 0.5
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ZBJLHSSLVIQCKW-HNRBIFIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 750.97, ALogP 9.72, HBA 8, HBD 0, PSA 113.04, QED 0.14
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of full-length recombinant human N-terminal Flag-taged FYN (2 to 537 residues) preincubated for 10 mins followed by fluorescein-poly GT and ATP addition for 90 mins by plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): Cn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(c3)OCO4)ncc21
InChIKey: CCWAMGUMFXWBQQ-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.52, ALogP 4.18, HBA 7, HBD 1, PSA 89.33, QED 0.48
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: HGVLGXSSSWFWMR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.29, ALogP 4.03, HBA 6, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1CC1CC1
InChIKey: OYXLJPHJLFOWAL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.35, ALogP 2.53, HBA 5, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccc(F)cc3)c(-c3ccoc3)nn2)c(=O)[nH]1
InChIKey: MNYVSYOAXXCTEP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.38, ALogP 2.57, HBA 6, HBD 3, PSA 116.67, QED 0.46
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CCN)cc1
InChIKey: VKXVCOJRNQVXRR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 237.32, ALogP 1.65, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(S2(=O)=N[Se]c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: UKWKAIXERAQEPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.23
Compound (SMILES): Cc1ccc(S2(=O)=N[Se]c3cc(C)ccc32)cc1
InChIKey: BLTFKLMLCZJCOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.29
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)C2CCCCC2)CC1)c1cnc2ncccn12
InChIKey: WWGDFPSIBFAMLA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.5, ALogP 1.19, HBA 7, HBD 0, PSA 87.88, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2CC(=O)c2ccc(-c3ccccc3)cc2)n(C)c1=O
InChIKey: LKXRBVJLDAHSBY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 19.07 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.39, ALogP 4.54, HBA 8, HBD 0, PSA 88.12, QED 0.29
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: LHHXAEJJIUSSCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): O=c1ccn(-c2ccc(Cl)cc2)cc1O
InChIKey: NWXHJFBJUFMUFP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 13968 nM (pChEMBL 4.860000133514404)
Descriptors: MW 221.64, ALogP 2.2, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MZCHZALTLWRONN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)C1CCN(c2cccc3ccccc23)CC1
InChIKey: SQWLMNXCUIAJTJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.43, ALogP 4.53, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OLVHUEOXVPABGE-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.44, ALogP 2.99, HBA 5, HBD 3, PSA 95.86, QED 0.27
Compound (SMILES): O=C(COc1ccc(N2CCC(=O)NC2=O)cc1)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: LUOLSHOWTBNZGK-FPJJVYJPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 902.92, ALogP 4.53, HBA 12, HBD 5, PSA 213.35, QED 0.07
Compound (SMILES): CN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCOCC2
InChIKey: YVMMKOPIXFKNSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.54, ALogP 3.97, HBA 7, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RFUYWYFORYOVAX-YTVONRCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1272.54
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: ZSBWGJRJVWVSEX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 607.98, ALogP 4.91, HBA 10, HBD 1, PSA 121.33, QED 0.26
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2nc(CN)n3C)n1
InChIKey: ZUOHDGFGSDFEJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.45, ALogP 2.52, HBA 8, HBD 2, PSA 116.54, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: CWSQGSIPACJAIB-ZHGWMNQNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2290.55
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(C#Cc3ccc4sc(C)nc4c3)c(C(N)=O)c2N)cc1
InChIKey: STZXDKFJUASESV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 456.53, ALogP 3.05, HBA 7, HBD 3, PSA 128.92, QED 0.31
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NCCO
InChIKey: DRDCLVIYFPIFCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.35, ALogP 1.77, HBA 4, HBD 4, PSA 104.45, QED 0.67
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(/C=C/C(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: FAYHTHMYTPVDMV-DHZHZOJOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.97, ALogP 3.85, HBA 7, HBD 3, PSA 108.48, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CC)(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEQJTWPFCIDZDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 855.06, ALogP 4.84, HBA 12, HBD 1, PSA 159.72, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1
InChIKey: KQVBPBWJTADBHJ-FYWRMAATSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 517.68, ALogP 6.07, HBA 6, HBD 0, PSA 46.42, QED 0.23
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-QLHLTZOJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CC(N)C2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: XICQXKGJBCDMGD-XFKHWHGFSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 620.71, ALogP 1.08, HBA 10, HBD 4, PSA 174.21, QED 0.34
Compound (SMILES): COC1CCC2(CC1)c1ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc1CN2C
InChIKey: BTIUVJOHYJNMBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.59, ALogP 4.75, HBA 7, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4(C(F)(F)F)CC4)cn23)n1
InChIKey: RTXQWQORYQXTRG-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.4, ALogP 3.71, HBA 5, HBD 2, PSA 54.25, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CNC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)cc1)C(C)C
InChIKey: SEXBQMSSMKYLTP-ZHKGIVSDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human MDA-MB-231 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2911.51
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-BZKCWWETSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JEZBYQVEVLGPRT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.55, ALogP 2.92, HBA 8, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YQOHIRTUWMHQEU-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 540.84, ALogP 8, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): C[C@H]1C[C@@H](Nc2cccc(-c3cnc4ccc(C(F)F)cn34)n2)CN1
InChIKey: HZTTZLKMUYCZIG-WCQYABFASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: ZKKBMXPIWFMOKF-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13422
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1
InChIKey: SUBPHKKETPBNIO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 257.33, ALogP 2.89, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: LTAIWINFHUGBTP-VPOGTEGPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 494.54, ALogP 2.71, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WNULMFZKUJCTMI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.35, ALogP 3.24, HBA 6, HBD 4, PSA 128.61, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc(Cl)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: IOWKTPSRLYFUJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) incubated for 30 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.9, ALogP 4.01, HBA 5, HBD 2, PSA 101.15, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(CN)C2)c(Cl)c1Cl.Cl
InChIKey: WPMGXFSICJZQQG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.34, ALogP 3.4, HBA 6, HBD 4, PSA 133.04, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIKey: RIVMTRITAVCXHN-WUEYEGCSSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: TYMMECLOBXZZEK-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 540.84, ALogP 8, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): O=C(NO)c1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: VDBWUDCIXDODGI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full-length human recombinant HDAC11
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.33, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NOYBNJLWSWZRPL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 (unknown origin) assessed as luminescence measured after 135 mins by ADP-Glo motor assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.66, ALogP 4.35, HBA 7, HBD 3, PSA 124.52, QED 0.44
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: MOQMDQNVGXKCGH-PRCONFNSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1015.14
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-NIKXELFSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 507.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-RLVVEHDISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 843.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: OWNJDZDUSHPLEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.62, ALogP 3.84, HBA 8, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): O=C1CCC(N2Cc3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: LDTPHQJXSXIGDL-IDNGAAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1001.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NC1CC1
InChIKey: RFKHSQGWXDFMFX-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.59, ALogP 5.85, HBA 3, HBD 1, PSA 55.4, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C(C)(C)C)cc1
InChIKey: RZPYLYKBNHPZHX-ZJMRITFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 992.13, ALogP 4.79, HBA 13, HBD 5, PSA 219.22, QED 0.08
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4ccc(F)cc4)ccc3C2=O)C(=O)N1
InChIKey: XXJDKOPXHSTEEV-UHFFFAOYSA-N
Target: Cereblon/Ikaros (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13422
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged IKZF1 in human Jurkat cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: NQDSOWVOJSLWJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.59, ALogP 3.45, HBA 8, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: AGOSVICKHDIEQO-YOTICTQWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 1258.51
Compound (SMILES): C[C@H](C[C@@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BPKVXVXMZMVKSV-GUBKEBJOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human Gal-fused LXRbeta expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.65, ALogP 6.69, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CC[C@H](N)C2)c(Cl)c1Cl.Cl
InChIKey: VBXJZZHWBCVZRS-FVGYRXGTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.29, ALogP 1.69, HBA 7, HBD 4, PSA 137.72, QED 0.49
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(C3CCOC3)C43CCOCC3)c21
InChIKey: JOSQVVPANYFAQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.6, ALogP 4.13, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): COc1c(C)c(O)c(C=O)c(O)c1C(=O)[C@@H]1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1
InChIKey: XLJIRBMYVUVTKC-FCHUYYIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.56, ALogP 6.28, HBA 5, HBD 2, PSA 83.83, QED 0.28