lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCCc1cc1=O)NCCc1ccccc1
InChIKey: REUGOYCBWLGDET-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human plasma coagulation factor XIIIa by fluorescence spectrophotometeric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 299.41, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1C(=O)C(C2C(=O)N(C(=O)c3ccccc3)C(=S)N(c3ccc(F)cc3)C2=O)C(=O)N(c2ccc(F)cc2)C1=S
InChIKey: FITIENCMIAPFAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 682.69, ALogP 4.5, HBA 8, HBD 0, PSA 115.38, QED 0.17
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1
InChIKey: WBKHQQZRHCECKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using 5-FAM-EEPLYWSFPAKKKCONH2 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 418.5, ALogP 3.46, HBA 7, HBD 1, PSA 68.74, QED 0.44
Compound (SMILES): Nc1c(-n2nnc(-c3cccs3)n2)c(=O)[nH]c2sc3c(c12)CCC3
InChIKey: AWESXODJRRKJNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.44, ALogP 2.36, HBA 8, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: BBRIVIRAAPNZBF-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1016.27
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)c2)CC1
InChIKey: LUCKWXIIZBEBIC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 462.5, ALogP 3.96, HBA 5, HBD 2, PSA 77.15, QED 0.47
Compound (SMILES): COc1cccc(NS(=O)(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)c1
InChIKey: LUJSTFZOXOWOSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.4, ALogP 3.33, HBA 5, HBD 1, PSA 98.54, QED 0.66
Compound (SMILES): COc1c(CNCCO)cnc2c(Nc3cccc(-c4ccccc4)c3C)nccc12
InChIKey: OGQKKMFECOENRK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 414.51, ALogP 4.44, HBA 6, HBD 3, PSA 79.3, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: POFUOTNWXOEIBC-FBNOEUQTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 986.1, ALogP -5.48, HBA 14, HBD 13, PSA 428.63, QED 0.07
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc3ccc(Cl)cc23)cc1
InChIKey: NQNAQPVPGUVZAF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a expressed in HEK293 cells
Measurement: IC50 = 67020 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.8, ALogP 5.34, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FNDFWBANYDEWBA-MVIMOGLESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 domain (unknown origin)
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 958.68, ALogP 7.2, HBA 13, HBD 4, PSA 183.8, QED 0.07
Compound (SMILES): Nc1nc2c(nc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(=O)[nH]1
InChIKey: UJYKZLBMYLXQMM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.33, ALogP 2.09, HBA 7, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)c1
InChIKey: CNIUXHFXCOLCIK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 20.14 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.35, ALogP 6.98, HBA 5, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(C(=N)N)CC4)cc([N+](=O)[O-])c3)CC2)cc1
InChIKey: SKTVJNLOILHEKO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human GST-tagged LSD1 demethylase activity using H3K4 peptide as substrate by MALDI-TOF analysis
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 521.58, ALogP 0.49, HBA 7, HBD 4, PSA 189.98, QED 0.18
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C1CCN(C)CC1
InChIKey: GOXIVZHBIPWDCC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 556.76, ALogP 5.21, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc([S+]([O-])c4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: QZANZMOQZDIJNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.64, ALogP 5.27, HBA 7, HBD 1, PSA 82.57, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Sc1ccc(CC(=O)OCCCCN2CCCC2)cc1
InChIKey: WZQIIPKEYHZMNV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.67, ALogP 4.69, HBA 8, HBD 2, PSA 93.37, QED 0.32
Compound (SMILES): CCOC(=O)COc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F
InChIKey: OYJMGZWBZDLRDE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 677.82, ALogP 4.91, HBA 10, HBD 2, PSA 137.07, QED 0.12
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIKey: BPTZZRYLLTYEGC-JSTCQMMPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5915.62 nM (pChEMBL 5.230000019073486)
Descriptors: MW 498.71, ALogP 7.24, HBA 4, HBD 1, PSA 45.06, QED 0.48
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): COc1c(C(C)=O)ccc2cc3c(c(O)c12)C(=O)C(C)(C)C(=O)C3(C)C
InChIKey: PZYSSGAXNZYOJX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 354.4, ALogP 3.83, HBA 5, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OCC2C1
InChIKey: RSEWFMXCMHFDMS-JBZHPUCOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 485.51, ALogP 4.62, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)ccc3OC)c2c1
InChIKey: YZAGNCYRCKXVTH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.42, ALogP 3.89, HBA 5, HBD 1, PSA 69.68, QED 0.72
Compound (SMILES): COc1cc(Cl)c(-n2c(C)cc(=O)c3c(F)cncc32)c(Cl)c1
InChIKey: WZJJOHJIKKADBA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.18, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)C2
InChIKey: QWVKCTINPBKQMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.44, ALogP 4.14, HBA 6, HBD 2, PSA 78.96, QED 0.54
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCOCC3)c2n1
InChIKey: PMCJFDXESQOACE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.49, ALogP 2.87, HBA 7, HBD 2, PSA 108.05, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CN
InChIKey: PPZDZZXHCHKJJS-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.57, ALogP 2.61, HBA 9, HBD 1, PSA 98.86, QED 0.61
Compound (SMILES): Cc1c(-c2nocc2SC#N)c(=O)n(-c2ccccc2)n1C
InChIKey: SXGXGDGPVKCURF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 312.35, ALogP 2.71, HBA 7, HBD 0, PSA 76.75, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: GBZVPVWAHUNAJR-MYFNGHNISA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-COV-2 spike protein S2 subunit assessed as inhibition S2 subunit HR1 assessed as dissociation constant
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 3864.4
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCCNc2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)c(OC)c1
InChIKey: GYNSNDXSMWEHDL-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.62, ALogP 6.47, HBA 7, HBD 2, PSA 94.7, QED 0.11
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(CO)cc2[nH]1
InChIKey: XBUQBDZOTQNSCJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using Biotinylated H4 derived peptide and [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.42, ALogP 2.57, HBA 6, HBD 3, PSA 104.31, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1COC2
InChIKey: SGAZRDDFBPBOQD-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate assessed as inhibition of biotin-labelled UTP incorporation incubated for 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.44, ALogP 4.46, HBA 8, HBD 1, PSA 116.74, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCCC3=O)cc2)c1OC
InChIKey: HVTACIRGJKNAEZ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 571.64, ALogP 4.1, HBA 8, HBD 4, PSA 154.65, QED 0.3
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@@H](F)C2)c1
InChIKey: LWBQXWADRRVTID-WOVMCDHWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 424.86, ALogP 4.74, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CN1CCN(c2cc3c(cc2F)C(=O)C(/C=C2\CN(C4CC4)c4cc(N5CCNCC5)c(F)cc4C2=O)CN3C2CC2)CC1
InChIKey: LOIBDAQLXGWZRH-KGENOOAVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pBR322 DNA incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.73, ALogP 3.7, HBA 8, HBD 1, PSA 62.37, QED 0.52
Compound (SMILES): Cc1cc(Cc2cccc(Br)c2)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: BCPHDSQOXGPWEK-HZPDHXFCSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.25, ALogP 3.67, HBA 3, HBD 0, PSA 45.79, QED 0.84
Compound (SMILES): CC(C)N1CCC(c2noc(-c3nn(C(C)C)c4ccccc34)n2)CC1
InChIKey: BKCSHBGLTDVQOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 297.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 353.47, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): C[C@H](NC[C@@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: YIEPMZCGQCVRDF-IDISGSTGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 672.26, ALogP 8.01, HBA 3, HBD 1, PSA 45.23, QED 0.19
Compound (SMILES): Cc1cncc(Cn2c(=O)c3cncn3c3ccccc32)c1
InChIKey: CAWMQQWIOZELOK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CSCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1
InChIKey: MANBWNSTKHJLJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.57, ALogP 4.58, HBA 4, HBD 3, PSA 90.64, QED 0.54
Compound (SMILES): CN1CCN(CCCOC(=O)c2cccc3ccccc23)CC1
InChIKey: WIHUWBXGYFTMSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.41, ALogP 2.63, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): N#CC1(Cn2cnc3cc(Cl)ccc3c2=O)CCN(C(=O)CCc2ccccc2)CC1
InChIKey: ASVPQBZMFMKHFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.93, ALogP 3.82, HBA 5, HBD 0, PSA 78.99, QED 0.61
Compound (SMILES): Cc1ccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)cc1
InChIKey: WUTHLIDVNMCRAP-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.38, ALogP 3.63, HBA 4, HBD 1, PSA 56.73, QED 0.68
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCC(O)CC1
InChIKey: FYRLAQZCQZFTDU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.74, ALogP 3.1, HBA 9, HBD 3, PSA 133.91, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: WGJULUODXUVWJZ-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.45, ALogP 3.63, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): CC(C)CN(c1ccc(O)c(C(=O)O)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QYLHXALODXJWDE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 7509 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.47, ALogP 4.09, HBA 4, HBD 2, PSA 94.91, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCc1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PBRFCVLJAUDOHL-YWRXSOOUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 132.74 nM (pChEMBL 6.880000114440918)
Descriptors: MW 433.55, ALogP 5.63, HBA 4, HBD 0, PSA 77.28, QED 0.46
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2F)OC[C@H]1O.[Cl-]
InChIKey: GQYDIEFLYLYTNA-IZZWIDMSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): O=C(CCCCCCNCc1cc2ccccc2[nH]1)NO
InChIKey: KZPHOMXAZIKWEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.38, ALogP 2.71, HBA 3, HBD 4, PSA 77.15, QED 0.33
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1OC.O=C(O)C(F)(F)F
InChIKey: RHMKWAMPMNHASD-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.3, ALogP 0.09, HBA 4, HBD 5, PSA 115.34, QED 0.4
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(Cl)cc3)S2)s1
InChIKey: XQVMZRZJENHXSZ-POHAHGRESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.83, ALogP 3.39, HBA 6, HBD 1, PSA 67.24, QED 0.85
Compound (SMILES): COc1cc(Cl)cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
InChIKey: FUEVYCYBGSCYIY-NVNXTCNLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 using H4R3 S1ac and [3H]-SAM as substrate by AlphaLISA assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.83, ALogP 4.42, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): N#Cc1ncc(-c2ccc(N)nc2)cc1N
InChIKey: YFWGBFDDMYKSAL-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) by ADP Glo luminescent assay
Measurement: IC50 = 33525 nM (pChEMBL 4.46999979019165)
Descriptors: MW 211.23, ALogP 1.18, HBA 5, HBD 2, PSA 101.61, QED 0.74
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(CC2CCOCC2)O3)cc1
InChIKey: XUGZSZVPACAPNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.66, ALogP 5.1, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): O=C(O)CCSc1ccncc1C(=O)N1CCc2ccccc2C1
InChIKey: UDCQEVWZKUDJFF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 2.85, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): CC1(C)O[C@H]2O[C@H](NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: LORDNJPNOIOTPN-FXSWLTOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.63, ALogP 4.26, HBA 7, HBD 3, PSA 84.87, QED 0.45
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc2c(c1)OCCO2
InChIKey: LXKAJKLRKRVRCL-GBLYOYEHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.54, ALogP 0.67, HBA 7, HBD 2, PSA 123.27, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HEDMOEAQWTUYFV-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.55, ALogP 3.98, HBA 4, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](CO)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KLPPSMCJVLPCJW-OAHLLOKOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.8, ALogP 3.07, HBA 3, HBD 3, PSA 70.59, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: QNSPCTIVGNRMCN-BQYQJAHWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 445.38, ALogP 3.25, HBA 7, HBD 4, PSA 142.39, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: RDQXAQYEABCNQH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in BTI-TN-5B1-4 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 484.51, ALogP 2.86, HBA 6, HBD 3, PSA 130.83, QED 0.36
Compound (SMILES): CCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1
InChIKey: OESTWNDKVZPZBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 492.7, ALogP 7.59, HBA 5, HBD 1, PSA 54.7, QED 0.15
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: WXCHSVGJEOPMHT-VCHYOVAHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.38, QED 0.56
Compound (SMILES): Cc1cccc2c3ccccc3n(C)c12
InChIKey: TZWDSQCTTKKNEW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 195.26, ALogP 3.64, HBA 1, HBD 0, PSA 4.93, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: HYEQDJHCFJSLCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 403.5, ALogP 2, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: ZHHNQRZGMYWFNK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): CCCCCC(=O)N[C@@H](COCc1cccc(-c2ccccn2)n1)[C@H](O)c1ccccc1
InChIKey: OOIDUPZQOKFSOW-AZGAKELHSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Inhibition of Bacillus cereus SMaseC
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.55, ALogP 4.46, HBA 5, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(OCCCN4CCCC4)cc3)nc12
InChIKey: HHNIHOCVIXALIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 490.01, ALogP 5.97, HBA 7, HBD 2, PSA 83.4, QED 0.29
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3ccncc3)n[nH]c2N1
InChIKey: QCXKBOJLHWKSAB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 298.22, ALogP 1.56, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)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: IRRAJDSFKJVYNN-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dacyl-KTSAVLQSGFRKME-Edans fluorogenic peptide as substrate pre-incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 22.42 nM (pChEMBL 7.650000095367432)
Descriptors: MW 535.59, ALogP 0.86, HBA 6, HBD 3, PSA 148.47, QED 0.44
Compound (SMILES): COC(=O)c1c(O)cc(C)cc1C(=O)c1cc(O)cc2oc3cc4c(c(O)c3c12)C(=O)c1c(O)cc(C)cc1C4=O
InChIKey: AGRUIBFNJWHIEI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 552.49, ALogP 4.82, HBA 10, HBD 4, PSA 171.57, QED 0.18
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)N2CCC(C(=O)O)CC2)sc2ccccc12
InChIKey: OVFDCTJFONNKBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells incubated for 24 hrs by HTS assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.57, ALogP 5.42, HBA 4, HBD 1, PSA 77.92, QED 0.43
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCC(F)(F)CC1
InChIKey: XIDRBRUIPMEOSE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.52, ALogP 4.29, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cn1ncc2cc(CN3CCO[C@H](COc4ccc(F)c(F)c4)C3)ccc21
InChIKey: JAKIOOTWQGBKAJ-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.4, ALogP 3.13, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIKey: QYQWKZPCSYTYDA-DZUOILHNSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 673.77, ALogP 0.58, HBA 8, HBD 7, PSA 219.84, QED 0.13
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)nc2)C[C@H](C)N1
InChIKey: OHBVAMJLDRGNPP-GASCZTMLSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.4, ALogP 4.41, HBA 8, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CN1CCC(CCN2CCN(c3ccccc3)CC2)CC1c1ccccc1
InChIKey: XMMGSSDPMICNSD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.55, ALogP 4.28, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1nn(-c2cncc(Cc3cc(F)cc(C(F)(F)F)c3)c2)c2c1C(=O)NCC2
InChIKey: FJGFEUHUQCXAPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.37, ALogP 3.61, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2[N+](=O)[O-])cc2sccc21
InChIKey: RDTMDINLEUVQEF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 545.67, ALogP 5.48, HBA 8, HBD 2, PSA 101.67, QED 0.24
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ZWXFZYUVBCAQID-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(C)n1nc(-c2nnc(CC3CCN(C4CC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: IPUMILYRFOSVIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 5541 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.48, ALogP 4.08, HBA 6, HBD 0, PSA 59.98, QED 0.68
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4ccc(F)cc4n3)o2)cc1
InChIKey: CJQNLSAPOWNBJF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 46550 nM (pChEMBL 4.329999923706055)
Descriptors: MW 389.43, ALogP 6.34, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GLJGKAWQDIIYEL-ODAIFMRVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.84, ALogP 5.84, HBA 6, HBD 2, PSA 66.07, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(Cl)c3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: WLOGGINYGSTRAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: NBVPHNBDESFHFB-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 5.47, HBA 7, HBD 1, PSA 97.56, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ITOKNBPWGKEKPE-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): O=C(O)c1ccc2cc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2c1
InChIKey: QFELJCVEOYCIHK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR LBD (193 to 472 residues) by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.59, ALogP 7.69, HBA 6, HBD 1, PSA 85.03, QED 0.23
Compound (SMILES): COc1cccc(CN2C(=O)CN(Cc3ccc(C(=O)NO)cc3)C(=O)[C@H]2Cc2ccccc2)c1
InChIKey: WPNBQZUEGUZARL-XMMPIXPASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.53, ALogP 2.8, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): CC[C@H](C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: RDWYRIOEHIKPRE-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 551.68, ALogP 3.35, HBA 12, HBD 2, PSA 143.95, QED 0.32
Compound (SMILES): COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1O
InChIKey: CNMVOPXKKWCJHT-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.59
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: FBRYDBXOEZYXPV-NGKQEFFVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 756.75, ALogP 3.73, HBA 7, HBD 3, PSA 144.99, QED 0.36
Compound (SMILES): CN1Cc2c(ncnc2N2CCC(C)(CNS(N)(=O)=O)CC2)NC1=O.Cl
InChIKey: ZWBZFGOJMYQWCP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 369.45, ALogP -0.15, HBA 6, HBD 3, PSA 133.55, QED 0.68
Compound (SMILES): CCCCCCCCCCCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: XYOLBBFWHOLIIX-UHFFFAOYSA-O
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGPP synthase using FPP and IPP as substrates preincubated for 15 mins followed by substrate addition measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.42, ALogP 3.57, HBA 3, HBD 4, PSA 128.17, QED 0.19
Compound (SMILES): Cc1n[nH]c2cc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)ccc12
InChIKey: DWKOIVNSZJZOOM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.52, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(F)cc1F)C(=O)Nc1ncc(Oc2ccc(C(=O)O)cc2)s1
InChIKey: IZOHADNJTCNQSA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.42, ALogP 4.71, HBA 6, HBD 2, PSA 97.75, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl
InChIKey: QQLNFWFHBAFHPR-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 39990 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.79, ALogP 2.3, HBA 4, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: NGWDAWTZAYXPLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 389.5, ALogP 5.68, HBA 2, HBD 1, PSA 27.63, QED 0.58
Compound (SMILES): CC(C)Nc1ccnc(Nc2cccc(-c3cccnc3)c2)n1
InChIKey: JTFUPGNZUPRHCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 assessed as dissociation constant
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 305.39, ALogP 4.1, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): CS(=O)(=O)NC1OC(c2ccc(Cl)cc2)C(O)C1O
InChIKey: WARBFTDFRXBWIQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) using DNA containing m6A (ATTGTCA(m6A)CAGCAGC) as substrate incubated for 15 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.75, ALogP 0.01, HBA 5, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BWZWPDAHMTYUOQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.66, ALogP 4.47, HBA 8, HBD 0, PSA 123.43, QED 0.3
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@H](C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: HEQVUFZFFQPOLX-SNVBAGLBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) incubated for 20 mins
Measurement: IC50 = 30760 nM (pChEMBL 4.510000228881836)
Descriptors: MW 406.47, ALogP 0.79, HBA 9, HBD 2, PSA 132.12, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3COC4)CC2)cc1
InChIKey: QUZZFQIQBDHXAV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.57, ALogP 3.37, HBA 6, HBD 0, PSA 61.8, QED 0.74
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCOCC1)Cc1ccc(CC(=O)OC)cc1
InChIKey: WCZWCGDYHVIAEI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 588.75, ALogP 3.69, HBA 10, HBD 1, PSA 107.97, QED 0.21