lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CC(=O)N2CCCC2C1
InChIKey: UWPDADPDWVTOEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 436.44, ALogP 1.32, HBA 5, HBD 1, PSA 95.48, QED 0.67
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(C(F)(F)F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: BVYNZJLNIMAHMM-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.36, ALogP 5.28, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-BSRSECMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 26.06 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccccc2)nn1
InChIKey: DXOCETBQCNSFCU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to full-length human recombinant NLRP3 assessed as dissociation constant incubated for 30 mins by microscale thermophoresis assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 327.82, ALogP 4.44, HBA 4, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): Cc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: NYYQHFFUHYQDAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18607 nM (pChEMBL 4.730000019073486)
Descriptors: MW 483.61, ALogP 5.19, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): O=C1NC(NC2CC23CCCCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ROPFCXUWNMYMSW-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): Cn1c(=O)ccn(CC#Cc2cccc(O)c2)c1=O
InChIKey: HTBRAFRVCHYPJE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.26, ALogP 0.3, HBA 5, HBD 1, PSA 64.23, QED 0.75
Compound (SMILES): N#CN1Cc2cccc(Nc3ccccc3C(F)(F)F)c2C1
InChIKey: CLAZWTDTANKWLV-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): Cc1ccc(NCCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: WGZVWAADOBGCCZ-XMSQKQJNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.62, ALogP 5.89, HBA 5, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1F
InChIKey: SCIFTROVGQFZKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 505.51, ALogP 3.46, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SJPDQJHKYUMULL-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.68, ALogP 4.2, HBA 8, HBD 3, PSA 146.16, QED 0.24
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4ccccc4o3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: DTTXCELBJXBCKZ-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 2.68, HBA 6, HBD 2, PSA 110.15, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FEGLLGCTQHVTPQ-JJIRPMSOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2016.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-RNIVLKNTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(OC(F)(F)F)cc4O)C3)C[C@H]2N1
InChIKey: MJPXTCMTUFXZTM-ZBFHGGJFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL pretreated for 15 mins followed by 2-AG addition and measured after 30 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.39, ALogP 1.2, HBA 6, HBD 2, PSA 100.57, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1
InChIKey: CYGJLKBTKVKZQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 328.45, ALogP 3.42, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
InChIKey: MXTSDWVBGMYMOO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.57, ALogP 5.21, HBA 5, HBD 2, PSA 105.33, QED 0.35
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-UXHICEINSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HQOZVJWYBJCNNP-VNPODFCCSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: IDFDLTKSQGRMMG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 865.99, ALogP 5.61, HBA 12, HBD 3, PSA 197.82, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cc(O)c(O)c(O)c1
InChIKey: RZCDPXIHYHFCKD-GIDUJCDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 His-tagged LEDGF-dependent integrase preincubated for 1 hr followed by compound addition and measured after 90 mins by HTRF method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.26, ALogP 0.98, HBA 7, HBD 6, PSA 142.61, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C5CCc6ncccc65)CC4)ccc3C2=O)C(=O)N1
InChIKey: NILTUVAIHLQUPX-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 2.71, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): C[C@H](CO)Nc1nc(SC2CCCCC2)nc2[nH]nnc12
InChIKey: PTODHLSRSNXTGC-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.41, ALogP 1.97, HBA 7, HBD 3, PSA 99.61, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IDOXOMSZSUXSMW-WGLLSDEFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 3367.85
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: FHHRPHXUZSQWAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 4, PSA 124.69, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1Cl
InChIKey: CTPPCSXPANIXLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 411.85, ALogP 3.46, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2C(F)(F)F)c2ccccc21
InChIKey: YETCUDGHQDLIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 556.61, ALogP 5.57, HBA 8, HBD 1, PSA 85.05, QED 0.27
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KYVYDOHLJAWOLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 526.62, ALogP 5, HBA 8, HBD 4, PSA 111.44, QED 0.25
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2Cl)on1
InChIKey: XQVOPMWSNQHNGI-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Inhibition of MLLT3 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.75, ALogP 3.37, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: TUHANXYDUAGJBK-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.41, ALogP 2.73, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1
InChIKey: MCAYJBHRKSXYBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.5, ALogP 5.23, HBA 6, HBD 2, PSA 96.55, QED 0.34
Compound (SMILES): CN1CCC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: HMABXZUBNVAHQP-NRULZZDXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1cccs1
InChIKey: WEZVCQCZDDYJLD-ZDUSSCGKSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.46, ALogP 3.18, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)cc1
InChIKey: ROGQQVPGEQAKOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.96, ALogP 2.77, HBA 9, HBD 1, PSA 119.73, QED 0.46
Compound (SMILES): Cn1ncc2c(NC34CC(C3)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: ILOHMHQIMOGVKP-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.44, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(C(=O)NS(C)(=O)=O)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: HYEVBMMMXMVSJS-QFIPXVFZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 615.55, ALogP 4.64, HBA 5, HBD 2, PSA 112.65, QED 0.38
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)oc12
InChIKey: QIOWIQVPCVZKOF-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 387.52, ALogP 4.14, HBA 4, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): CCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VGXPFURVMBGRBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.46, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: QSRRCGURRYTUIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 297.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 480.64, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.61
Compound (SMILES): COc1cc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2ccccc2)cc(OC)c1OC
InChIKey: XIALBSFHRHQZOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.55, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCCCC1
InChIKey: OJGWCDQLDTUSIS-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.55, ALogP 3.09, HBA 8, HBD 1, PSA 89.98, QED 0.53
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC5(CC4)CNC5)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XLKXTLZTNLMGLU-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: XSTRJMHOLBBWNN-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): Fc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: MUDGNMZIFXEYTI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 508.51, ALogP 3.81, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): COCCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: FWUNWLXXNJLOOZ-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 1.06, HBA 8, HBD 3, PSA 108.84, QED 0.36
Compound (SMILES): O=C(O)Cn1nc(Cc2ccccc2Cl)oc1=O
InChIKey: CVIMYIWEZWQKEC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release pretreated for 4 hrs with LPS followed by incubation with compound for 1 hr and later treated with ATP for 1.5 hrs by ELISA
Measurement: IC50 = 32550 nM (pChEMBL 4.489999771118164)
Descriptors: MW 268.66, ALogP 1.17, HBA 5, HBD 1, PSA 85.33, QED 0.9
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2ccccc2)cc1
InChIKey: YRCZMIKRGYDTPD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.63, ALogP 5.91, HBA 6, HBD 2, PSA 68.76, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CN(CCCCN(CCCCC1(O)CC1)CCCCC1(O)CC1)CCS2
InChIKey: LSGDCGWYQCFSIJ-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O55143
Assay: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 490.75, ALogP 5.08, HBA 6, HBD 2, PSA 56.17, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCc2cc[nH]c2)cc1
InChIKey: NQBMEABGZAEQPD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.61, ALogP 5.24, HBA 6, HBD 3, PSA 84.55, QED 0.29
Compound (SMILES): O=C(CCc1ccc[n+]([O-])c1)c1ccc(Cl)cc1
InChIKey: OMDJNVIVLUNMHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.71, ALogP 2.79, HBA 2, HBD 0, PSA 44.01, QED 0.48
Compound (SMILES): Cc1cnc(NCCN2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: DFHODIQMOCATOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 341.42, ALogP 1.31, HBA 8, HBD 1, PSA 91.89, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cc(OC)cc(OC)c3)nc2C)ccc1OC
InChIKey: QVJVJZYOUALSQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.67, ALogP 4.36, HBA 8, HBD 1, PSA 107.06, QED 0.39
Compound (SMILES): [O-][n+]1cccc(OCCc2ccc(Cl)cc2)c1
InChIKey: IBFYOAYGFSUDNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.7, ALogP 2.59, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): OB1OCc2ccc(-n3cc(C4CC4)nn3)cc21
InChIKey: IDBAGAFMJQAVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 241.06
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: ORQHVURKSCPKMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 471.47, ALogP 3.67, HBA 10, HBD 2, PSA 144.94, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(Cl)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: QEXGPFQIQHBALP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 983.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-UFTMZEDQSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): CC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: VEXQWYGOKQWIGM-YZGZBPNOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.63, ALogP 4.23, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): c1cc2[nH]c3nc(NCCCCCCN4CCCC4)nnc3c2cc1N1CCCCC1
InChIKey: POPGUCONQNKJKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.59, ALogP 4.56, HBA 6, HBD 2, PSA 72.97, QED 0.49
Compound (SMILES): CCN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: RGWXKYMXEBSYDQ-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.36, ALogP 4.17, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: OOSHRXFNVDRDFX-QEOTZNIISA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.54, ALogP -0.62, HBA 7, HBD 3, PSA 142.27, QED 0.43
Compound (SMILES): CCCCNc1c(F)cc(C(=O)NC2CCC(=O)NC2=O)c(F)c1OC
InChIKey: IONAEGMCSLASDU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 369.37, ALogP 1.72, HBA 5, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCC)nc(Cl)nc32)[C@@H]1O
InChIKey: MSXICUDHAIBNGD-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 545.94, ALogP 0.7, HBA 11, HBD 5, PSA 189.15, QED 0.14
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PBKFUPZCDNFUFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): Fc1ccc(CC2CCN(CC#Cc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: KCPFUGAPOSGQKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 347.44, ALogP 4.01, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1
InChIKey: BWNXEFDIXGZHPQ-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.49, ALogP 3.08, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCCC6)c5)cc24)CCCCC3)C1
InChIKey: ULQWQACBLAPXHH-BQAIUKQQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.66, ALogP 5.62, HBA 5, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): CN1CCC(N(CCCNC(=O)OCc2ccccc2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: PMPGBDNVPYTVPO-OVDFTCDZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 647.74, ALogP 1.27, HBA 13, HBD 4, PSA 186.12, QED 0.18
Compound (SMILES): CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)cc1
InChIKey: IILPHHOODKHQOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.57, ALogP 5.75, HBA 6, HBD 3, PSA 112.82, QED 0.27
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)c(Cl)c3)nc(NCC(N)c3ccccc3)nc21
InChIKey: IYWVQUYRLSWNHU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 425.9, ALogP 3.88, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
InChIKey: AQOCBBLIWZMBDX-XNBWIAOKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled plasmid DNA as substrate
Measurement: IC50 = 79150 nM (pChEMBL 4.099999904632568)
Descriptors: MW 595.65, ALogP 2.19, HBA 13, HBD 2, PSA 160.61, QED 0.25
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: FTGOBMVLOCMMQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.06, ALogP 5.21, HBA 8, HBD 1, PSA 85.05, QED 0.3
Compound (SMILES): O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1coc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DOBVNQMSKGMNLX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.77, ALogP 4.75, HBA 6, HBD 3, PSA 122.14, QED 0.35
Compound (SMILES): CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)C[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C
InChIKey: MJLGIRFASVKEPU-MPHUMSJBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by whole-cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.6, ALogP 4.67, HBA 6, HBD 1, PSA 89.9, QED 0.5
Compound (SMILES): CC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CN1CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: OMABWURKRSVEKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 607.67, ALogP 6.68, HBA 4, HBD 0, PSA 30.03, QED 0.27
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(NS(C)(=O)=O)c1
InChIKey: PQTGBSWEJQEYIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.51, ALogP 3.69, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): CCOC(=O)CCCn1c(Cc2cn3cc(C)sc3n2)nc2c1c(=O)[nH]c(=O)n2CC
InChIKey: ZLJGIHROKVFFHD-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.52, ALogP 1.86, HBA 10, HBD 1, PSA 116.28, QED 0.41
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: KAHMZYOZNYFPKN-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110 alpha/p85 alpha using phosphatidylinositol-4, 5-bisphosphate as substrate incubated for 30 mins in the presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.98, HBA 7, HBD 0, PSA 68.96, QED 0.31
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)N5CCN(CCO)CC5)C4)cc1F)(C3)C2
InChIKey: LGRHRNNEYSXOLS-GVDMGERRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 569.77, ALogP 4.04, HBA 5, HBD 3, PSA 88.15, QED 0.46
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(OC)cc2)cn1
InChIKey: UNXQXLFIXZKRCS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 incubated for 30 mins by fluorescence based microplate analysis
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.38, ALogP 1.74, HBA 6, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)C)cccc12
InChIKey: PUQVZTVXJSQDBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 558.6 nM (pChEMBL 6.25)
Descriptors: MW 371.53, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)OCC4)cc2)[C@H]1NC(C)=O
InChIKey: UCRWWERXAIBXNZ-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 492.62, ALogP 4.24, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)NC[C@H](N)C(=O)O)c1
InChIKey: SHWMREXLKUXJMN-SFHVURJKSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 534.58, ALogP 0.22, HBA 10, HBD 4, PSA 182.92, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCS(=O)(=O)CC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: FANXORWXGHTGTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.55, ALogP 0.55, HBA 9, HBD 3, PSA 153.28, QED 0.47
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2Cl)cc1C(=O)NCCN
InChIKey: SUSNYJCMJGLAJE-HXUWFJFHSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 593.48, ALogP 6.11, HBA 4, HBD 2, PSA 78.67, QED 0.35
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3CC1CCCCC1
InChIKey: MTCFGJKOTGKIKG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.45, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c([C@H]2CCCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: ASLVPINRVZODSB-INIZCTEOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): CN(c1ccc(N2CCOCC2)c(F)c1)c1ccnc(Nc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1
InChIKey: XKZIVGBNMQBNTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.59, ALogP 5.09, HBA 8, HBD 3, PSA 111.3, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OS(=O)(=O)[O-])c4cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OS(=O)(=O)[O-])c4cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c34)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MBZJFQJPRKRZES-UHFFFAOYSA-H
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human Neutrophil elastase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1365.24
Compound (SMILES): CC(C)Oc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: BRPJYOLLZGXNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.55, ALogP 5.28, HBA 5, HBD 1, PSA 67.7, QED 0.37
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-KJHMZRPRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2Cc2ccc(C(=O)O)cc2)c1
InChIKey: WLAMQQAMXHXTLQ-XMURTRJZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.57, ALogP 5.73, HBA 3, HBD 3, PSA 83.36, QED 0.44
Compound (SMILES): c1ccc(CNc2nc(N3CCCCC3)c3nccnc3n2)nc1
InChIKey: DCMNOXVCEYBBDR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 321.39, ALogP 2.42, HBA 7, HBD 1, PSA 79.72, QED 0.79
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(N5CCC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GVJMFHDJGPYKLA-QPXQOZNCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.51, ALogP 0.28, HBA 12, HBD 4, PSA 169.47, QED 0.3
Compound (SMILES): O[C@H](CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: DLLHDEONAMMACT-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): COC1=CC(=O)c2c(cc3c4c(cc5c(c24)OCO5)CCN3C)C1=O
InChIKey: WDTZOTKRAGAZDC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.33, ALogP 2.47, HBA 6, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KUAAAOFBHQLFAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.42, ALogP 5.14, HBA 6, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1OC1CCN(C)CC1
InChIKey: UIFQNGDKAKLZMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.66, ALogP 6.51, HBA 7, HBD 2, PSA 92.52, QED 0.25