lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: UIPUPMQUKVULCL-VLIAUNLRSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 447.47, ALogP 2.06, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1Cl)c1ccccc1F
InChIKey: BWSWMXFXNOFCPC-CLFYSBASSA-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 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CCn1c(=O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: OCHZWSSISNVUCZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.89, ALogP 3.66, HBA 7, HBD 1, PSA 78.15, QED 0.64
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CCCC1
InChIKey: OJKVNSOZHYKLQR-WSRSPSKNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein fibril formation (unknown origin) incubated for 24 hrs to 7 days by thioflavin S based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.83, ALogP 11.97, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OC(F)(F)O3)sc2c1C(C)CCC2
InChIKey: DCUQMSZESLMYJM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 454.52, ALogP 5.5, HBA 6, HBD 2, PSA 68.82, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: PPYDRQMGOSWUKS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 254.31, ALogP 2.21, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Clc1ccccc1C(Cn1ccnc1)OCc1nc2ccccc2s1
InChIKey: OSDHSVXCXYPTBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.88, ALogP 5.1, HBA 5, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: MKIXRVLXVSIEKS-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.53, ALogP 2.77, HBA 6, HBD 2, PSA 106, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: XWSLNUHJIZPSAO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 507.5, ALogP 2.15, HBA 7, HBD 3, PSA 164.97, QED 0.34
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIKey: HTLYYINPNLEYCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 423.95, ALogP 4.18, HBA 4, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCc3cc4ccc(C(=N)N)cc4o3)cc2c1
InChIKey: UVVRHCVYRRWRTL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.41, ALogP 3.27, HBA 3, HBD 5, PSA 128.67, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(I)c4)cc3)c2cc1OC
InChIKey: YDGQOBPYNJAGSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.33, ALogP 5.25, HBA 6, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: AFWZDQCYCBFHOB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1029.62
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: MKVXMOXXNMSRPT-YTTGMZPUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of N-terminal GST tagged full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 828.93, ALogP 2.79, HBA 16, HBD 1, PSA 202.15, QED 0.08
Compound (SMILES): CN1CCN(c2nc3ncc(Cl)cc3n3nnnc23)CC1
InChIKey: LCTNQWHKGUJFEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 304.75, ALogP 0.47, HBA 8, HBD 0, PSA 75.34, QED 0.65
Compound (SMILES): N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CCCC1
InChIKey: XBGUGBNQKRJFMM-UHFFFAOYSA-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 283.29, ALogP 1.05, HBA 5, HBD 2, PSA 115.29, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(Br)o1)CC3
InChIKey: FMIONGVYKALYEV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.22, ALogP 3.73, HBA 3, HBD 1, PSA 58.47, QED 0.74
Compound (SMILES): N#CC1(Cc2ccc(O)cc2F)CCc2cc(O)ccc21
InChIKey: MEZGZQMCILPGGL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 283.3, ALogP 3.19, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(Br)cc(C(F)(F)F)cc12
InChIKey: IBADODWEMKWMKK-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 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.39, ALogP 5.14, HBA 5, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): CSCC[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)NC(=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)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-RTOMZYAZSA-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 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2138.59
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: BOGYBLMSKAQPQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 289.23, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: SLPNWORIUMAUFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.53, ALogP 2.91, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NC[C@H]3CC[C@H](CNc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIKey: UQOLCZIFZFKZRR-XMOVKMLNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1079.36
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FPAJEPLZUWCXEI-PGNOFCDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 503.6, ALogP 2.97, HBA 6, HBD 4, PSA 107.05, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: DWAUGTUMQWXTAF-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1178.47
Compound (SMILES): c1cnc2ccc(Nc3n[nH]c4cccnc34)cc2c1
InChIKey: LLFQLBZOXOLDJZ-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 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1O
InChIKey: GFABSOYEQWQSME-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.85, ALogP 3.42, HBA 4, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): Cc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MTJCWZPTCSKXKK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA kinase domain by HTRF KinEASE biochemical assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.4, ALogP 4, HBA 6, HBD 1, PSA 85.07, QED 0.53
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1
InChIKey: GERZDRLGIIFSHI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 452.55, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): COc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c2c1
InChIKey: LXOIGFCFUKXFFP-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.36, ALogP 2.58, HBA 7, HBD 1, PSA 95.34, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: BPBQNQUKBPQXJY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.39, ALogP 3.56, HBA 5, HBD 1, PSA 72.8, QED 0.61
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCC4)c(Cl)cn2)C1
InChIKey: YFAKZUMJVBULBO-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.9, ALogP 3.18, HBA 5, HBD 2, PSA 88.91, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: RDMQFNXWGNSNBR-DEDYPNTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 327.36, ALogP 2.09, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): C#CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: GVHSUNOYDSGFQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 347.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.35, ALogP 2.9, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1Br
InChIKey: RPIGFOQGKONLPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells in presence of serotonin incubated for 60 mins
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 588.95, ALogP 4.36, HBA 7, HBD 2, PSA 110.96, QED 0.3
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12
InChIKey: SLVWVRBNTMOUSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.38, ALogP 4.55, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=c1c2ccc(-c3cn[nH]c3)cc2ncn1Cc1ccccc1
InChIKey: GAVLIPSZXZKQHK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Binding affinity to full length human GRK2 by Thermofluor thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): COc1ccc(Oc2c(Cl)ccc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)c2Cl)cc1C(C)C
InChIKey: NVWXBDOUCYCTIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 522.45, ALogP 6.5, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)Nc2ccncc2)cc1C(C)(C)C
InChIKey: QMUWJTZYCLSUIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.43, ALogP 4.02, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): O=S(=O)(NCc1[nH]nnc1CNC1CCCCC1)c1ccc(I)cc1
InChIKey: DHJVOXQRPMCEEP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.36, ALogP 2.31, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1
InChIKey: FKBZVMKCOKELFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW-620 cells assessed as reduction in STAT1 phosphorylation at Ser727 residues measured after 8 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.43, ALogP 5.2, HBA 5, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): COc1ccc(F)cc1-c1ncnc2[nH]c(C3CCNCC3)cc12
InChIKey: CQXQTPQYKDPBDR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 (1 to 372 residues)/N-terminal GST-fused His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system incubated for 0.5 to 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.38, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: BQWKJZHXZDIJPZ-GUYMFIDCSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 20390 nM (pChEMBL 4.690000057220459)
Descriptors: MW 656.76, ALogP 3.15, HBA 13, HBD 4, PSA 201.01, QED 0.12
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3ccncc3)cccc12
InChIKey: SHUANTOYSJCYHF-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4Cl)oc23)CC1
InChIKey: BTDCUFCJAWQJCI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 546.05, ALogP 6.28, HBA 8, HBD 2, PSA 91.73, QED 0.27
Compound (SMILES): CCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: QNYLBGIGZAKKCR-NSOVKSMOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(Ac)-AMC (oxo-10) as substrate by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 593.79, ALogP 4.9, HBA 5, HBD 5, PSA 124.35, QED 0.12
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: OTIUTWXEDPMFQX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]ncc23)cc1C
InChIKey: PKILPIWVWRYBRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 428.42, ALogP 4.71, HBA 4, HBD 3, PSA 87.63, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)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)C(C)C
InChIKey: WVWSGQOGAFQJOU-CIFQRKFTSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 1211.49
Compound (SMILES): Cl.O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCN1CCNCC1
InChIKey: NUMYPNWTLDTMRP-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 452.45, ALogP 2.15, HBA 8, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCC(C)C
InChIKey: DCEYGORQYPAXRP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.49, ALogP 2.97, HBA 7, HBD 2, PSA 117.06, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)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](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: WDPGHHYVEDWQTR-UIBOBZCFSA-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 in presence of 0% HSA
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 5054.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-AKSMUQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1117.33
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCOCC4)cc3)nc12
InChIKey: WKDAVYSGZOPRNY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.46, ALogP 3.35, HBA 8, HBD 1, PSA 91.37, QED 0.56
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OC4CCCCC4)ncc3C2)c(O)cc1O
InChIKey: ZUNWDIFKFIKKGO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.5, ALogP 3.92, HBA 6, HBD 2, PSA 95.78, QED 0.79
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(F)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UHXVSCQTWQLUSR-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1092.25
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIKey: PNOVIOUSABCJCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 437.43, ALogP 5.47, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: BKAFJYQDXGZTKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 379.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: UBNQTGCQLMZTOD-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: YSNDUEHHIVEAHU-AHWVRZQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 56100 nM (pChEMBL 4.25)
Descriptors: MW 475.61, ALogP 4.3, HBA 4, HBD 2, PSA 99.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](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](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WXDSDEDTZYIXOS-UTJPRPKNSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 4234.81
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)/C=C/CN3CCOCC3)CC2)cc1
InChIKey: KUPBLGREELQEBD-NUALSEBGSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 489.62, ALogP 3.53, HBA 5, HBD 2, PSA 90.56, QED 0.55
Compound (SMILES): C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C5CC5)cc4)c3C)c12
InChIKey: XGHAARKZVZJLCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.56, ALogP 5.21, HBA 4, HBD 2, PSA 90.98, QED 0.37
Compound (SMILES): COc1cc(CCc2cccc3c2oc(=O)n3CC(=O)O)ccc1O
InChIKey: TXLVJNXHFOYVAM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.34, ALogP 2.18, HBA 6, HBD 2, PSA 101.9, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)OCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: CVLHTCTYABLZJG-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.54, HBA 7, HBD 1, PSA 105.48, QED 0.37
Compound (SMILES): Cc1c(Cc2ccc(-c3cocn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C
InChIKey: LSOQUCDHFOTPAX-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.5, ALogP 2.97, HBA 6, HBD 2, PSA 97.36, QED 0.66
Compound (SMILES): CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4nccc(-c5ccc(F)cc5OC)n4)ccc23)CC1
InChIKey: GBLAKTIMBSDZRA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 517.56, ALogP 4.49, HBA 9, HBD 1, PSA 100.8, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nn2)nc2c1C[C@@H]1COCCN21
InChIKey: WZDNUCMFYNAXQT-VXGBXAGGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UCQGZXBWORSTTR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 731.79, ALogP 2.45, HBA 12, HBD 4, PSA 215.09, QED 0.12
Compound (SMILES): CCCCCCC[C@H](O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: XFTNIFNHLYNQCE-YSSXYYCGSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His10-tagged mouse GOAT expressed in baculovirus infected sf9 insect cell membrane using proghrelin-His8 and [3H]octanoyl CoA as substrate by scintillation counting method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.48, ALogP 3.73, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1
InChIKey: RVWKVJCXRUFDMH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 850.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 457.62, ALogP 4.01, HBA 5, HBD 0, PSA 44.61, QED 0.56
Compound (SMILES): CC(C)(F)CCCNc1ncc(C(N)=O)c(N[C@@H](CO)C2CC2)n1
InChIKey: TWGUBFQVDHJOHE-LBPRGKRZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full length N-terminal His-tagged human NNMT using nicotinamide as substrate incubated for 2 hrs in presence of S-5'adenosyl-L-methionine by RapidFire Mass spectroscopy
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.42, ALogP 1.7, HBA 6, HBD 4, PSA 113.16, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cccnn2)c1OC
InChIKey: NZYQYVPCIMLLBI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: OYQMUKDRVQKBEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.48, ALogP 4.68, HBA 6, HBD 3, PSA 105.34, QED 0.27
Compound (SMILES): CCNS(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: HQSOBCDBWUVRMZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.61, ALogP 4.12, HBA 4, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLVCSXHKGJTBHB-QXJCOAFKSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1245.5
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: DWBSENKAVBVZEJ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 511.67, ALogP 5.17, HBA 8, HBD 2, PSA 100.36, QED 0.32
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1
InChIKey: HMORBYIUCSXLFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.32, ALogP 3.7, HBA 3, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)CC2)CCc2ccc(Cl)cc21
InChIKey: MJWAVTIYFCPJPE-MJGBDJQUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.05, ALogP 5.06, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): C#CCN(C)CCCCOc1ccc2c(c1)CCCC2=O
InChIKey: YOQKVNDLWFDZRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 285.39, ALogP 2.93, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(Cc3ccccc3)c1)CC2
InChIKey: NHLXKIYNBUVQKH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.93, ALogP 3.75, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC(C)(N)CN(CC1CC1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: BICRYTDMNDZQKM-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.4, ALogP 4.28, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): O=C(O)CCCc1cn(CCCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIKey: SADGWXRWSBZIIA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.04, ALogP 5.69, HBA 4, HBD 1, PSA 48.71, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: QZKHIYMJTANUNW-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.36, ALogP 5.84, HBA 7, HBD 1, PSA 67.99, QED 0.31
Compound (SMILES): N#Cc1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIKey: SLWBTCDSITWLMT-OZXSUGGESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.53, ALogP 3.89, HBA 6, HBD 2, PSA 103.31, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3cc(Cl)ccc3c2OCc2ccccc2)c1)c1cccs1
InChIKey: JMTJLABEUXXZRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.07, ALogP 7.38, HBA 5, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5ccc(N)nc5)cc34)cc2)CC1
InChIKey: PRICLOVIEQDLKH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.16, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: JBDRSBHLCJIJDR-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 641.15, ALogP 2.65, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1
InChIKey: YIJGNIIQDRGGFT-DTQAZKPQSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 381.43, ALogP 5.1, HBA 3, HBD 1, PSA 59.16, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: CZODQQMBJSUQCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium-labeled co-activator SRC1 by FRET assay
Measurement: EC50 = 4836 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): CCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: FHIDAHOTTVOIDA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Reversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubated with enzyme for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.27, ALogP 3.67, HBA 3, HBD 3, PSA 78.43, QED 0.36
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: XFCSIUSQRDAIIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.32, ALogP 4.71, HBA 3, HBD 2, PSA 76.21, QED 0.71
Compound (SMILES): CCC12CC3CC(C1)C(NC(=O)CN1C(=O)CC(C[C@@H](O)C4C[C@@H](C)C[C@H](C)C4=O)CC1=O)C(C3)C2
InChIKey: ZQUSBUKOCIFQOH-INZNQZLDSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.68, ALogP 3.48, HBA 5, HBD 2, PSA 103.78, QED 0.52