lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIKey: XLGDKRYRAMIWDV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 381.74, ALogP 4.97, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): CC(C)c1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: WSOCRLUPTNDWSW-BIZMLDSFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 339.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.52, ALogP 4.88, HBA 8, HBD 4, PSA 134.25, QED 0.21
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: AWOXPBVKQROPFN-FGANQZDLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 901.5, ALogP 8.43, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): Cn1cnnc1CC1(c2cc(NC3CCCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
InChIKey: MWGBAIIIZZHBCD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 642.72, ALogP 7.29, HBA 6, HBD 2, PSA 75.08, QED 0.24
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: KXEWCSDXLPTVCP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.44, ALogP 3.49, HBA 7, HBD 2, PSA 119.13, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1cc(C(C)(C)C(N)=O)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: SHPABQAKBMIPMC-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.43, ALogP 1.13, HBA 7, HBD 2, PSA 114.95, QED 0.71
Compound (SMILES): Cc1cccc2cc(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)[nH]c12
InChIKey: YNSBAXPUIWITPW-ORECKGATSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 1.78, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): Clc1ccc(Sc2nc3ccccc3[nH]2)cc1Cl
InChIKey: VSXHLOLGVCXCDU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.19, ALogP 5.02, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1ccc2ccc(OCC(=O)N3[C@@H](C)c4cccc(=O)n4[C@H]3c3cc([N+](=O)[O-])ccc3C)nc2c1CC(=O)O
InChIKey: SYFREUZGPARRRF-ADKRDUOOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.55, ALogP 3.78, HBA 9, HBD 1, PSA 154.1, QED 0.25
Compound (SMILES): CCn1cc2cc(Nc3nc(=O)n(-c4cncc(Cl)c4)c(=O)n3Cc3cc(C#N)ccc3C)ccc2n1
InChIKey: DGBMYODXDXSYJO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 512.96, ALogP 3.78, HBA 10, HBD 1, PSA 123.42, QED 0.37
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C1CNC1)CCCCCOc1ccccc1CN3
InChIKey: BDOFGGIEXJZRID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.55, ALogP 3.2, HBA 8, HBD 2, PSA 79.61, QED 0.66
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccnc3ccc(Br)cc23)cc1
InChIKey: IDPIRQUIIRCXQG-LPYMAVHISA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.28, ALogP 5.23, HBA 4, HBD 1, PSA 46.51, QED 0.47
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: FLPJKFBHZBJFGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.51, ALogP 4.44, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): COc1cccc(CCNC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)c1
InChIKey: YQRPERRKVKQLMI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 449.53, ALogP 4.26, HBA 7, HBD 1, PSA 86.48, QED 0.36
Compound (SMILES): CNc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cn1
InChIKey: JTLLRUNLPVUDFC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.47, ALogP 3.58, HBA 7, HBD 2, PSA 93.42, QED 0.47
Compound (SMILES): O=C(NCCC(F)(F)F)[C@H]1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QFILEVBXLNLABP-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 541.36, ALogP 4.23, HBA 4, HBD 2, PSA 85.51, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)c1
InChIKey: JBLHYOFEMOXPJQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged LSD1 (171 to 852 residues) (unknown origin) expressed in Escherichia coli using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate measured for 20 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: ZSKBOWVLCQGNCU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 678.74, ALogP 5.65, HBA 10, HBD 2, PSA 131.81, QED 0.18
Compound (SMILES): COc1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: QYVQIVKXODUODS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.42, ALogP 1.51, HBA 8, HBD 2, PSA 109.7, QED 0.67
Compound (SMILES): ON=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: MAJHBOYILMHFIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 211.22, ALogP 2.52, HBA 3, HBD 2, PSA 61.27, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QKRZJXDMGANBTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.5, ALogP 1.97, HBA 5, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): CN1CC(NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)C1
InChIKey: NUBZRIXZYLGEIM-IHWYPQMZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VFEBVOTTXRABPE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 558.7, ALogP 4.61, HBA 7, HBD 1, PSA 97.99, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: MKDFPCJNTGMVKU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 841, ALogP 9.89, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Mixed inhibition of recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): N=C(N)c1ncn([C@@H]2OC(CO)[C@@H](O)[C@H]2O)n1
InChIKey: NHKZSTHOYNWEEZ-YHIMXLELSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to human PNP assessed as inhibition constant by HTRF assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.22, ALogP -2.83, HBA 8, HBD 5, PSA 150.5, QED 0.28
Compound (SMILES): COc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: SCONFUNPEQDYJW-YGGFKSLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 732.88, ALogP 4.98, HBA 7, HBD 4, PSA 144.09, QED 0.23
Compound (SMILES): COc1ncc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)cc1C(F)(F)F
InChIKey: HAVGWIUXTQVVDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.89, ALogP 4.74, HBA 9, HBD 1, PSA 109.56, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MGHHWIAFYJLXKW-KXDOSHFCSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(C2CCCCC2)n1)C(=O)NCc1ccccc1
InChIKey: XRXJMFYWQKEMHA-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 573.14, ALogP 5.76, HBA 4, HBD 5, PSA 122.76, QED 0.07
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: YMWRZBGYZYGNRQ-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.37, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)nn1C
InChIKey: UCXRMHAXOYCYFA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.46, ALogP 2.72, HBA 7, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: IRWRSTWQAXLGOU-MLSIMLKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 941.19, ALogP 3.37, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: VIQHVMPYCIWMGB-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): C[C@H]1CCCOc2ncccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: ZLAPUFGMEOJBEC-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 2 hrs
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 350.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.82, QED 0.67
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCOCC3)cc12)c1cccc(C(F)F)c1F
InChIKey: PXKAELQVWYOADZ-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.42, ALogP 4.72, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)[nH]c2n1
InChIKey: BNLJPCGKELYKAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.84, ALogP 4.05, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Cc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: ZIFDPYHEFNZQJZ-XTNBKJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.54, ALogP 1.78, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: CSZWJINLHGTHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 329.35, ALogP -0.26, HBA 5, HBD 2, PSA 89.95, QED 0.74
Compound (SMILES): COc1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIKey: YSVQBYRFAUILJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 34260 nM (pChEMBL 4.460000038146973)
Descriptors: MW 285.31, ALogP 1.5, HBA 7, HBD 1, PSA 88.08, QED 0.76
Compound (SMILES): CC(NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1)c1cccc(S(N)(=O)=O)c1
InChIKey: MXAPRVICNZKZRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.48, ALogP 1.03, HBA 6, HBD 2, PSA 140.47, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)Cc3c[nH]nc3O)C2)c(OC(F)F)n1
InChIKey: SHZFRMXCQTWAAL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 499.52, ALogP 3.5, HBA 6, HBD 3, PSA 120.44, QED 0.44
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: RKBMTHVMQKZZLE-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.33, ALogP 4.89, HBA 4, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: BNMVLJFZQPPKBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 10.01 nM (pChEMBL 8)
Descriptors: MW 420.48, ALogP 3.84, HBA 6, HBD 0, PSA 76.28, QED 0.44
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\NCCc1ccccc1
InChIKey: IMDJEMOWCRANMB-QNGOZBTKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 343.43, ALogP 4.17, HBA 3, HBD 2, PSA 49.41, QED 0.66
Compound (SMILES): O=C1CC2(CCN(C(=O)C3CN(c4ccc(Cl)c(Cl)c4)CCN3C(=O)c3cc(=O)[nH]c4ccccc34)CC2)C1
InChIKey: GMPKULQCUAQCJQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.47, ALogP 4.14, HBA 5, HBD 1, PSA 93.79, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: OFZLZTLTCDQLGK-AYGWYOGXSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.21
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)CC2(F)F)C(C)(C)C
InChIKey: QMOLFHLCHURCHA-MOIVGNJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.58, ALogP 2.15, HBA 6, HBD 3, PSA 133.91, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(C)=O)CC1
InChIKey: QRWCZVICVHVYML-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 681.88, ALogP 4.65, HBA 8, HBD 2, PSA 115.68, QED 0.28
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C
InChIKey: KYCOIXNLEBVXEA-OFVILXPXSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): Cn1nccc1-c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1Cl
InChIKey: BIWOXZJJYDVKCZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably expressed in G-402 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 373.24, ALogP 3.99, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): Cc1nc(/C(N)=N/OC(=O)c2c(-c3ccccc3)noc2C)cs1
InChIKey: XUYKFGMHCXMECP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3R transfected in CHO cell membranes by radioligand binding assay
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.38, ALogP 2.89, HBA 7, HBD 1, PSA 103.6, QED 0.34
Compound (SMILES): CCOC(=O)CC(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: ARJNFGSRTNGOBV-HOTGVXAUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 477.39, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: CKXOWGKJLADMGE-UJLGBSNOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1414.16
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2nccs2)s1
InChIKey: DEJAJKHMJNCTAH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.75, ALogP 6.25, HBA 8, HBD 1, PSA 93.95, QED 0.25
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCNC4)cc3c2)cs1
InChIKey: ISMAZTGFKBNGFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): CCOc1nc(Cl)cc2c1cnn2CC(=O)NO
InChIKey: DHJUDIXZQFIJDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 270.68, ALogP 0.99, HBA 6, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)c3ccccc3Cl)nc3ccccc3n12
InChIKey: UGZBACNXZCGYNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.89, ALogP 3.86, HBA 6, HBD 2, PSA 84.21, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: KFDWPOQDPSJMKK-BHJNBZGJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 4873.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCWAZJITFUFTAR-QVAPSGOISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3943.36
Compound (SMILES): Cc1noc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1
InChIKey: OTIZWKWHIOACAK-NJYVYQBISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 477.52, ALogP 0.76, HBA 7, HBD 3, PSA 151.65, QED 0.43
Compound (SMILES): Cc1ccc([C@@H](C)Nc2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cc1
InChIKey: JAYNWCSYKFZWDU-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 205.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 459.59, ALogP 3.86, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1CCOc1ccc(OC2CCNCC2)cc1
InChIKey: NGIDWCQQCONCPR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 519.67, ALogP 5.39, HBA 7, HBD 2, PSA 73.75, QED 0.29
Compound (SMILES): Cc1nc2c(-c3ccc4c(cnn4C)c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: DLGVQPXKBUIFTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.91, ALogP 3.48, HBA 5, HBD 2, PSA 61.77, QED 0.56
Compound (SMILES): O=C1CCC2(CC(C3CCCC3)=NO2)C(=O)N1
InChIKey: KOWYUOJDYCKZRW-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 Microscale thermophoresis assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 236.27, ALogP 1.13, HBA 4, HBD 1, PSA 67.76, QED 0.69
Compound (SMILES): Cc1cccc(C)c1N(C)CCCn1c(=O)n(Cc2ccccc2C(F)(F)F)c2ccccc21
InChIKey: CZSSPCXUBUWXKK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.54, ALogP 6.01, HBA 4, HBD 0, PSA 30.17, QED 0.33
Compound (SMILES): CCOc1nc(Cl)cc2nn(CCCO)cc12
InChIKey: RALDCISJRJTGEI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 255.71, ALogP 1.87, HBA 5, HBD 1, PSA 60.17, QED 0.83
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(C(=O)C3CC3(F)F)CC1)c(=O)n2C
InChIKey: RKBPAJKGGZKFHP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.55, ALogP 2.8, HBA 10, HBD 1, PSA 115.76, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: QKUCZMBFGZCLGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 367.41, ALogP 4.93, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): COc1ccc2cc[n+](CCO)cc2c1.[Br-]
InChIKey: DKUOJPCUJIUKDR-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 204.25, ALogP 1.13, HBA 2, HBD 1, PSA 33.34, QED 0.76
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2F)c2oc3ccccc3c12
InChIKey: HFDIQCMAXBQVFD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 460.27, ALogP 6.64, HBA 2, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): O=C(N[C@H]1CNCC12CC2)C(F)(F)Oc1ccccc1
InChIKey: PFGMKAFLEMTIMG-NSHDSACASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 282.29, ALogP 1.53, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YRAPKPKBLVXLNX-XPJNUEMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 155.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.47, ALogP 3.1, HBA 6, HBD 2, PSA 103.39, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[C@H](CC(=O)O)c1noc([C@H]2C[C@@H](CC(C)C)C2)c1C1CC1
InChIKey: HOSOCDBHJKLOTI-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): CC(C(=O)N1CCN(c2ncc(Br)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: NATLRWIJGNYJCQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 458.32, ALogP 1.6, HBA 7, HBD 1, PSA 110.24, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: ZLFZEXHABLXTOC-IKGGRYGDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.47, ALogP 0.82, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCCO1
InChIKey: WJRLSOGKVAMCRJ-IRJFHVNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.97, ALogP 4.65, HBA 7, HBD 0, PSA 71.29, QED 0.56
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccncc4)c3)c2=O)n[nH]c1=O
InChIKey: UULOXBMGVDHZBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.83, ALogP 3.84, HBA 7, HBD 1, PSA 94.8, QED 0.47
Compound (SMILES): CCNC(=O)N1CCCCC(NC(=O)c2cc(NC(=O)c3cc(C)cc(C)c3OC)cc(B(O)O)c2)C1
InChIKey: OORXIOWGDLQGMD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.4
Compound (SMILES): Fc1ccc(C(SCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: KXJFRNNOZOHPAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.54, ALogP 4.4, HBA 5, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: NHRIFSAGQARVDR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 845.15, ALogP 1.65, HBA 15, HBD 3, PSA 233.33, QED 0.13
Compound (SMILES): COc1cc2c(cc1OCCCCN1C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: CIRGDNJJYOJQCN-QFEZKATASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to His-tagged PCSK9 (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 812.58, ALogP 7.53, HBA 9, HBD 3, PSA 122.25, QED 0.1
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: IXFVBEIIGWIULK-RCTKEMKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 537.66, ALogP 2.35, HBA 6, HBD 3, PSA 140.63, QED 0.46
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)c(F)c4)CC[C@@H]32)N1
InChIKey: GVBUCTDNZRCASG-JXFKEZNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human 5-HT transporter expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NJEKCFJYMFUHPJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.49, ALogP 4.6, HBA 4, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cc1
InChIKey: JZLGBFBJXLCPCK-FHTGMDNRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 606.52, ALogP 4.54, HBA 9, HBD 4, PSA 143.48, QED 0.2
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 645.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): CN(C)c1ccccc1-n1cc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)nn1.Cl
InChIKey: PXXICHWEAHHFKW-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 33.26 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.42, ALogP 3.26, HBA 5, HBD 1, PSA 45.98, QED 0.72
Compound (SMILES): NCc1ccc(-c2ccco2)cc1
InChIKey: TVKRLJUMZZXOHG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 57.04 nM (pChEMBL 7.239999771118164)
Descriptors: MW 173.22, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccccc1C1OCCCN(C(=O)C(=O)O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: JAINBUAHVWQABV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 503, ALogP 4.15, HBA 5, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: SEZOFXSIPYDBSM-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 627.63, ALogP 1.53, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: RRMAMCICWJNASI-KESTWPANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.52, ALogP 3.92, HBA 7, HBD 0, PSA 71.29, QED 0.62