lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: TXCJJCXDRMEQEN-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 5.07, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: BQMMCRXYIIKAOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.93, ALogP 6.51, HBA 5, HBD 1, PSA 60.05, QED 0.35
Compound (SMILES): Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: ZZSNHHKTFMLWFY-KRWDZBQOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.89, ALogP 4.75, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: UQNRMYUOJMQZHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal GST-tagged human FGFR2 cytoplasmic domain (399-821 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: AUJYRPYGXGKVAW-PKNBQFBNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 530.59, ALogP 6.04, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Br)(Br)Br)cc1
InChIKey: CSHGNLUDXTVAEE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured after 24 hrs by luciferase reporter gene assay based Schild plot analysis
Measurement: Kd = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.95, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-ANYFZDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AVCCKFHOOJRTCR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 558.69, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.27
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: CXPJWDXJJXREGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of full length human N-terminal GST-tagged TNKS2 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 500.67, ALogP 4.77, HBA 6, HBD 1, PSA 61.46, QED 0.19
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: PWRCYLHLZGCFQH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.33, ALogP 4.42, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2Cl)cc(OC)c1OC
InChIKey: MHRAFUWHUFJCFB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 9454 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.94, ALogP 4.5, HBA 6, HBD 1, PSA 55.85, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(c4ccccc4)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RWFMYYXACNBSLA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.62, ALogP 3.28, HBA 9, HBD 2, PSA 113.79, QED 0.33
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(CCO)cccc34)n2)c(OC)cc1F
InChIKey: OBEJJFJTFKBHKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 663.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.49, ALogP 4.4, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIKey: SBIKCUDPZRLNAC-IVWMJMPLSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of human Notch1 expressed in HEK293 cells coexpressing luciferase reporter measured after 20 hrs by steady-glo chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 3.82, HBA 8, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFHGFIPSLLZCLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YJXRUDJEAHAFSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.02, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ARXPOIQGGFKKRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.35, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1
InChIKey: QMNSKELMXWURIF-WUKJGCQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: FDVSJQWHFBHOPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: AGBBPVCMSXHJNT-CMOCDZPBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 619.77, ALogP -1.96, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: PLOROTCZCNJQOC-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC(C)N(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: IFBZBDZPCMAIAR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIKey: PFIPEWJKRTWVRM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCCc1ccccc1
InChIKey: LRGFYGVMUMQXCZ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 3.18, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1C)C(F)(F)F
InChIKey: MEGPNUDVAPPIRN-KRWDZBQOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 643.13, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IJXSYBUPEOCYHZ-HEHNFIMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 367.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 1, PSA 77.45, QED 0.74
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: CCKAJIGVRVSHPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.65, ALogP 3.27, HBA 7, HBD 1, PSA 150.64, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-RSXGOPAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: APWOSIJGLAZRMM-UHFFFAOYSA-M
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant H1R expressed in baculovirus infected Sf9 insect cell membranes co-expressing RGS4
Measurement: Ki > 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.61, ALogP 5.52, HBA 2, HBD 1, PSA 35.8, QED 0.27
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(C3CCNCC3)cc2c1
InChIKey: YLCPXJJLBZHNTE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CCO)c(C3CCCCC3)c12
InChIKey: WFHRZLNMHBOJNS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 275.35, ALogP 2.14, HBA 3, HBD 3, PSA 81.77, QED 0.8
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: AFPIGIHSWVQYED-DXLYGPJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]-U69,593 from Wistar rat kappa opioid receptor incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 671.76, ALogP 0.71, HBA 8, HBD 10, PSA 267.47, QED 0.03
Compound (SMILES): CC(C)CCNC1=CC(=O)c2ccccc2C1=O
InChIKey: JLOBMWCZCWALTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates incubated for 15 to 30 mins by by LC-MS/MS analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 243.31, ALogP 2.59, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: NCYAOGNZTIDLCT-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.51, ALogP 3.46, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: UVWRRZRGHPHHLL-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) in presence of radiolabelled gammaATP by radioisotope filter binding assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 655.17, ALogP 6.29, HBA 10, HBD 4, PSA 136.73, QED 0.13
Compound (SMILES): N#Cc1ccnc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1
InChIKey: USPIAMGRHIPYDO-MGCOHNPYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins by LC-MS/MS analysis
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.31, ALogP 2.14, HBA 8, HBD 1, PSA 115.53, QED 0.78
Compound (SMILES): Cc1cn(-c2cc(CCS(N)(=O)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: YITOZDQLAMEHRT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 567.68, ALogP 4.77, HBA 8, HBD 3, PSA 144.89, QED 0.23
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: AFRXCTUPOJKNDG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor (unknown origin)
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 517.55, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: DXUOUUKATHEZTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.7, ALogP 5.34, HBA 6, HBD 0, PSA 56.75, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: PYCJQGYVMKZBRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 573.72, ALogP 4.08, HBA 5, HBD 2, PSA 121.01, QED 0.23
Compound (SMILES): O=C(CCCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: VESSIZGXFMZXOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.03, ALogP 5.32, HBA 4, HBD 3, PSA 81.67, QED 0.22
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCOCC4)cc3)c2C)cc(OC)c1OC
InChIKey: ARDORRMBSSVSKV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.51, ALogP 4.59, HBA 6, HBD 0, PSA 53.05, QED 0.58
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: ZHSFCHXKHOJYIG-SFHVURJKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 682.71, ALogP 7.33, HBA 8, HBD 2, PSA 135.28, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1
InChIKey: CATGYHXLDRQPGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.21
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(C(F)F)c1F)C(F)(F)F
InChIKey: SBHFAQDIXHCJBY-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 705.65, ALogP 6.05, HBA 9, HBD 2, PSA 138.52, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(OCC(O)CO)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: JGSJJZGTGOMAIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.4, ALogP 0.86, HBA 9, HBD 3, PSA 127.9, QED 0.44
Compound (SMILES): COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1
InChIKey: QMLSYCXFYJARPA-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GWPNDXQIMPCGRT-LYGMZBLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.63, ALogP -0.07, HBA 8, HBD 7, PSA 215.8, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3nc(N)c4nc(-c5ccco5)sc4n3)CC2)cc1
InChIKey: KRHWODOVQMCRFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki = 2679 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.52, ALogP 3.43, HBA 10, HBD 1, PSA 110.61, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: GHOSFOBBUGQTRM-WBMJQRKESA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VWOLTHFSWIIFKC-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 688.55, ALogP 5.67, HBA 9, HBD 2, PSA 138.52, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCRVCNMDDFQPJX-IRGGMKSGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 803.97, ALogP -3.3, HBA 10, HBD 16, PSA 394.52, QED 0.02
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): Clc1ccc2c3c1CCN3CCNC2
InChIKey: WMEVNRBPSZDLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 208.69, ALogP 1.81, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CC(C)(C(N)=O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: YYZIUIZQIMNJMB-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.53, ALogP 3.71, HBA 5, HBD 3, PSA 124.87, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
InChIKey: BWTFPMWBBQNGJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: Ki = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.37, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccccc1Cl
InChIKey: AMGNVNMVMJJETR-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.83, ALogP 3.59, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JVCQXJCACOCTST-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal His-tagged full length human HDAC11 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 434.34, ALogP 4.9, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H]2CNc3cccc(CC(=O)O)c3O2)c1
InChIKey: HECONMODEBIAKY-RDGATRHJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.53, ALogP 5.04, HBA 5, HBD 3, PSA 93.81, QED 0.51
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: NCBVQDKXLNOBSE-ANYFZDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 208.24, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: OMJMFGNEULHCIP-NJBQKBHSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta6 (Gly22 to Asn707 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 600.68, ALogP -1.63, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc4ccccc4c3)CCOCC2)cc1
InChIKey: VNRCXPZNHIIBGH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(CCc4ccc(S(N)(=O)=O)cc4)Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VSBFRYBQVSVEQT-RWJWSVIKSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 810.85, ALogP -1.88, HBA 19, HBD 5, PSA 293.46, QED 0.08
Compound (SMILES): Cn1nccc1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: NEBBLFXFQXPNBT-BEFAXECRSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.51, ALogP 3.78, HBA 7, HBD 1, PSA 99, QED 0.56
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)c2cccc3c2n1CCC3
InChIKey: LXNQXNYRRQSMER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.66, ALogP 4.74, HBA 7, HBD 0, PSA 46.3, QED 0.35
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2cc(Cl)ccc21
InChIKey: LTOBNYIXGDLZAY-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.45, ALogP 4.23, HBA 6, HBD 2, PSA 77.31, QED 0.58
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
InChIKey: KNTVOGGZZGGXNN-JSWZDDDHSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to CBX6 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1468.72
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
InChIKey: FITYZYBFZVGBBP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human active MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CC1(C)O[C@H]2[C@H](O)CN(CCCCCCn3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)C[C@H]2O1
InChIKey: PNQLYJMCGFDUPZ-VSKRKVRLSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.65, ALogP 1.29, HBA 10, HBD 3, PSA 144.83, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIKey: HMAJGFYNRRZUJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 442.57, ALogP 5.1, HBA 7, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4C[C@@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-USZNOCQGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: KYNFWFZZNSOMKQ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.27, ALogP 4.24, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIKey: UXDBRWRDVOSHLO-OPHOUFSOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: TXDAONSRHLRCLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.43, ALogP 0.93, HBA 4, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21
InChIKey: LOIDURPHCVSHLE-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.67, ALogP 5.8, HBA 5, HBD 1, PSA 88.32, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCC(=O)NO)c1
InChIKey: IOASXSSMHGWLRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.32, ALogP 1.64, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-BURNTYAHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WPAPMTVRJOBWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IOSNNZPXZMYXRO-WJTDDFOZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1751.4 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.57, ALogP 4.78, HBA 5, HBD 1, PSA 77.45, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: XUZAPZXRPBHILS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.38, ALogP 3.61, HBA 7, HBD 2, PSA 115.04, QED 0.3
Compound (SMILES): Cc1nocc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZYJNQADKOHWGFR-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 575.71, ALogP 6.11, HBA 7, HBD 1, PSA 80.85, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: FXFOHTAWOBCUMG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.55, ALogP 4.5, HBA 6, HBD 0, PSA 47.06, QED 0.57
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCN4CCC(N5CCC(n6c(=O)[nH]c7ccccc76)CC5)CC4)cc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DAWVVXBEXHVVPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1688.19
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F
InChIKey: HHJGCEYTQZWSSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 993.33, ALogP 10.67, HBA 8, HBD 2, PSA 145.2, QED 0.04
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc([S+]([O-])c3ccccc3)cc2)O1.[I-]
InChIKey: KPHVEMVYBZLRAI-IPELXWQKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDLXXAQKDPZINZ-GVDBMIGSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCCCCOCc1cccc(n1)Nc1cc2ccn1
InChIKey: IHIFBHIKCOSHRV-MHECFPHRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.51, ALogP 3.43, HBA 7, HBD 1, PSA 100.37, QED 0.74
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DBSSNIVKOMKZGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.61, ALogP 1.81, HBA 11, HBD 3, PSA 156.5, QED 0.34
Compound (SMILES): O=C(Nc1cc2cc(Br)ccc2o1)Nc1ccccc1C(=O)O
InChIKey: ZMTAPDMUORGXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O
InChIKey: IOIGWHJVXBSMDU-IFEDRBEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 673.64, ALogP 5.54, HBA 5, HBD 0, PSA 88.59, QED 0.31
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Br)c(Br)c3[nH]2)c1
InChIKey: GAGHCRXHQXRMQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 568.32, ALogP 6, HBA 5, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IYBWVCYBMXHESB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.58, ALogP 4.59, HBA 7, HBD 0, PSA 54.51, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1
InChIKey: YVYYDJFYJRAISH-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 355.48, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-WOZUAGRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): Cc1cc(-c2cc(C)c3nn(C4CCNCC4)cc3c2)cn(C)c1=O
InChIKey: HXNXQEPVMMJRTG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: JAHKMCQBZQTJIC-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.35, ALogP 3.12, HBA 6, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MXRZJMKOFBANST-ZIUUJSQJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 869, ALogP -4.46, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FSGVGYOCCLVCPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.65, ALogP 3.3, HBA 5, HBD 1, PSA 107.5, QED 0.39