lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN(C)C)c(O)c3)cc2)c(F)c1
InChIKey: HWYZMCXGHVXFLH-MKMNVTDBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.53, ALogP 5.43, HBA 5, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: OIIHAUYKICHNQI-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.57, ALogP 5.64, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): Cc1cc(S(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12.[Na+]
InChIKey: ADXVZQZSYGUIFK-MSFHQNQXSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 619.69, ALogP 7.33, HBA 8, HBD 1, PSA 97.92, QED 0.2
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3cc(I)ccc3C2=O)cc1
InChIKey: BSEROLXTBSMDEE-NTEUORMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human brain homogenate amyloid beta by radioligand competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 389.24, ALogP 4.18, HBA 2, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): O=C1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: PCQPCWBRPMEHIT-MYHJAMFRSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.87, ALogP 4.23, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(C)C(=O)O)c2C#N)cc1
InChIKey: VTNQCVCTWUXGQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.49, ALogP 5.12, HBA 6, HBD 2, PSA 108.13, QED 0.41
Compound (SMILES): CC12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1C(NCCS1(=O)=O)C3=O
InChIKey: RGIZNIJWEJEUHD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.46, ALogP 1.6, HBA 7, HBD 1, PSA 110.52, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIKey: AQZPSZIQWYIWSO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.55, ALogP 7.08, HBA 7, HBD 0, PSA 83.95, QED 0.29
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1Cl
InChIKey: XKZSAQBYNKEDBD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 351.15, ALogP 1.59, HBA 5, HBD 3, PSA 124.76, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cccc(OC)c3c2C)CC1
InChIKey: NOYGIRXWAJTRHL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 111.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.48, ALogP 2.78, HBA 8, HBD 2, PSA 132.27, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N(C(=O)c3c(Cl)cc(Cl)cc3Cl)C(=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1)C2=O
InChIKey: UVJIIBHGVCKZJY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of SIRT6 (unknown origin) deacetylase activity
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 731.59, ALogP 9.25, HBA 5, HBD 1, PSA 112.06, QED 0.21
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(N2CCCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: PURUWPLYNJDKEY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.49, ALogP 4.79, HBA 3, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Cc1ccc(N2C[C@@H]3C[C@H]2CN3c2nc(-c3cnc(N)c(OC(F)F)n3)cc(N3CCC(F)(F)C3)n2)nn1
InChIKey: LDWXXJNYXNYPRY-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.51, ALogP 2.53, HBA 11, HBD 1, PSA 122.31, QED 0.47
Compound (SMILES): O=c1[nH]cc(-c2ccccc2Cl)c2nccn12
InChIKey: JHYABFQNNRVDEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.67, ALogP 2.34, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CCO[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: SJRSMGUTFRTXQH-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.47, ALogP 4.1, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1C1C([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIKey: JTGATAHQDSEPQD-ZDAPDXHPSA-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 = 889.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.41, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)nn(C)c3C)n2)c1
InChIKey: XRUBKEWPXCHBKM-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 19.62 nM (pChEMBL 7.710000038146973)
Descriptors: MW 455.61, ALogP 4.52, HBA 7, HBD 3, PSA 79.69, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIKey: NXBFYHJMYLEINJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 508.82
Compound (SMILES): CCCC(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: WVNXDXOZODAHOQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.33, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.54
Compound (SMILES): C[C@@]12CCCc3c(CCO)oc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: GCRWIRMANPDQFP-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.38, ALogP 2.94, HBA 5, HBD 1, PSA 84.58, QED 0.89
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc4c(c3)OCO4)ccc2o1
InChIKey: LLDJEYUFZWXLSX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.55, ALogP 6.21, HBA 8, HBD 2, PSA 131.2, QED 0.22
Compound (SMILES): COc1ccc(-c2cn(CCCCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1
InChIKey: AJOLSOLOCKBPGP-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as DCPIP reduction preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.49, ALogP 2.3, HBA 10, HBD 1, PSA 122.45, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VSJBDIOKOYURKO-UIJUJCQMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by microplate reader method
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1555.99
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2nccc(n2)Nc2cc1[nH]n2
InChIKey: JZFLSWUCZKXSQQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 321.34, ALogP 1.97, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(F)ccc2OC)c1C
InChIKey: DUQSQQQOHDQMDL-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.55, ALogP 5.45, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: FMMARAHEMOABLN-LYCWCRCVSA-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 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.42, ALogP 3.24, HBA 4, HBD 0, PSA 60.44, QED 0.74
Compound (SMILES): C#CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: JDOXWHHSGDABFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.47, ALogP 2.53, HBA 7, HBD 2, PSA 123.04, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: PSZVRCRTXCCMNS-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 479.49, ALogP 3.11, HBA 8, HBD 2, PSA 111.19, QED 0.45
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: DAVHIQXTRVNEFC-CTQNCCGTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIKey: AJWUYNHPDSBHFO-XHPQRKPJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by absorbance based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.57, ALogP 4.39, HBA 6, HBD 1, PSA 119.13, QED 0.23
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccccc1
InChIKey: GZCUYIORGOWTKF-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.37, ALogP 3.65, HBA 2, HBD 1, PSA 49.57, QED 0.91
Compound (SMILES): COC(=O)CNC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(OCC(C)C)c1
InChIKey: IWRFPMFFXMIHEE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.3, ALogP 3.51, HBA 5, HBD 3, PSA 109.52, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GXAFMKJFWWBYNW-YKILCQELSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 719.83, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): CCc1ccc2c(c1)c1c(n2CCC(=O)N2c3ccccc3Sc3ccccc32)CCN(C)C1
InChIKey: OYEGLWXFKBBXHP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodyl from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 467.64, ALogP 6.41, HBA 4, HBD 0, PSA 28.48, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(-c3nc(C)no3)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VSWWBZJBFHSOQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 607.72, ALogP 5.28, HBA 11, HBD 2, PSA 126.47, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: GDEHXALFFFCIQA-DKWPCZOMSA-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1094.34
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NC3(Cc4cccc(Cl)c4)CC3)n2)cc(N2CCCC2=O)c1
InChIKey: TURRBGCTGCQOAB-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 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 478.98, ALogP 4.31, HBA 7, HBD 2, PSA 106.26, QED 0.5
Compound (SMILES): CN1CCN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CC1
InChIKey: CSRIRTVKCDBIOC-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.42, ALogP 0.79, HBA 5, HBD 1, PSA 84.46, QED 0.89
Compound (SMILES): NC(=O)CN(Cc1ccc(N)cc1)C(=O)CN(CC1CCCCC1)C(=O)CN(Cc1ccc(N)cc1)C(=O)CCCCCCCCCCCCCCC(=O)N(CC(=O)N(CC(=O)O)Cc1ccccc1)Cc1ccc(N)cc1
InChIKey: YMHKETGFWJPEIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1072.41
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)O)ccc2C1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: HHIGCSXZUFDOGL-WUKNDPDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 362.32, ALogP 2.62, HBA 7, HBD 2, PSA 151.33, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(F)cc2)n2nc(-c3ccccc3)cc2n1
InChIKey: ARUIXIORASZCAF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Inhibition of GPR119 (unknown origin) at 10 uM
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.33, ALogP 3.26, HBA 6, HBD 2, PSA 81.13, QED 0.61
Compound (SMILES): C=C(COC(=O)Nc1ccc(C)cc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
InChIKey: XMCMLYHSWBXIGQ-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition of Escherichia coil TrxR incubated for 2 hrs in presence of DTT and insulin
Measurement: IC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 433.51, ALogP 2.31, HBA 6, HBD 3, PSA 122.83, QED 0.36
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2
InChIKey: YOFHEOGLZMYUJI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.52, ALogP 3.77, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O
InChIKey: ADEPANXBNCLRIC-SYOLZFPKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1738
Compound (SMILES): CCCCNNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JEEFFJUUDNJNDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.26, ALogP 2.62, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCCC2)n1
InChIKey: KGRHWSYWTJSLKU-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.48, ALogP 2.66, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCn2ccc3ccccc32)CC1
InChIKey: ILTBESPLAHRSLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 360.5, ALogP 4.94, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CC(CO)C1OC(=O)C=C2C13OC3CC13COC(=O)C1(C)CC(O)CC23C
InChIKey: IYIIPVSIDYYICA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human STAT3 expressed in human HepG2 cells incubated for 1.5 hrs by luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.42, ALogP 0.72, HBA 7, HBD 2, PSA 105.59, QED 0.54
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(Cl)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: PFGMZHAOYLGYMA-DNVCBOLYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 455.97, ALogP 1.76, HBA 8, HBD 2, PSA 117.42, QED 0.72
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)occ1O
InChIKey: AVDCQBXASYVEME-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.18, ALogP 2.33, HBA 7, HBD 1, PSA 90.38, QED 0.73
Compound (SMILES): CCO/C=N/C1=C(C#N)C(c2cccs2)c2c([nH]c(=O)[nH]c2=O)O1
InChIKey: MUJQVRCTRYGJMD-REZTVBANSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 48550 nM (pChEMBL 4.309999942779541)
Descriptors: MW 344.35, ALogP 1.45, HBA 7, HBD 2, PSA 120.33, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FLIJYNCTNKGDAO-YKHRJRMHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4253.71
Compound (SMILES): COC1=CS(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: LIQBPGSJFVMUDW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.45, ALogP 3.72, HBA 8, HBD 1, PSA 94.07, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3cn(CCc4ccc(O)cc4)nn3)sc2c1
InChIKey: UUBPUNBFRJEPEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cccc3c(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cccc23)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PYCHQWZGGQNKGR-HLYHACLTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 959.16, ALogP 6.91, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CCCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: DHTOCUGVBOIMSZ-UCIFHVGVSA-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 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.59, ALogP 6.42, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): COc1ccc2ccc(F)c(CC(=O)N/N=C/c3cccc(C(F)(F)F)c3)c2n1
InChIKey: OGUAPSCAYNILCS-OPEKNORGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.35, ALogP 4.09, HBA 4, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): Cc1c(C(=O)CC(C#N)C#N)c(=O)n(-c2ccccc2)n1C
InChIKey: HRCBRLWWEHAZCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 294.31, ALogP 1.72, HBA 6, HBD 0, PSA 91.58, QED 0.8
Compound (SMILES): CO[C@H]1C=C[C@@]23c4cc5c(cc4C(O)N(C[C@@H]2O)[C@H]3C1)OCO5
InChIKey: ZSTPNQLNQBRLQF-UVAXBNHUSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells coexpressing luciferase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.34, ALogP 0.68, HBA 6, HBD 2, PSA 71.39, QED 0.74
Compound (SMILES): Cc1onc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2
InChIKey: DWJWICKGWXRDNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.77, ALogP 4.65, HBA 3, HBD 0, PSA 38.39, QED 0.66
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccnc4C3)n2)c1
InChIKey: LQQJLNLMFORADD-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 469.59, ALogP 3.95, HBA 8, HBD 2, PSA 92, QED 0.37
Compound (SMILES): CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1
InChIKey: XFPNAULTTRZFPF-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 615.04, ALogP 2.7, HBA 10, HBD 3, PSA 151.61, QED 0.29
Compound (SMILES): CC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)cn1
InChIKey: SDNLJYKMLKVSLA-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.6, ALogP 5.95, HBA 7, HBD 3, PSA 114.93, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
InChIKey: YOLLBQVCQMKTEN-DZKTVICBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant by FP assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2069.43
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(F)c3)n2)cc1
InChIKey: GWNCKYXSVDCVBB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)cc1
InChIKey: NLGPZTWDXWOICA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 559.63, ALogP 5.4, HBA 8, HBD 3, PSA 113.41, QED 0.22
Compound (SMILES): CN1C(=O)/C(=C/c2ccccn2)c2ccccc21
InChIKey: ZTQBVUWINXOZKI-JLHYYAGUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 2.6, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(CNC(=O)C1CCCC1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: QZXYNOYOWGNZHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.44, ALogP 2.28, HBA 7, HBD 2, PSA 127.12, QED 0.55
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccnn3C)n2)c1
InChIKey: ATZJMAIDSKMHHV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 435.58, ALogP 2.75, HBA 8, HBD 3, PSA 88.92, QED 0.45
Compound (SMILES): CN(C)CCn1cccc1/C=N/NC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: SFQUNUNAFYNODH-CNSANGOLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 581.05, ALogP 4.85, HBA 9, HBD 3, PSA 117.93, QED 0.18
Compound (SMILES): CN1C(=O)[C@@H](CC2CCCC2)N(C2CCCC2)c2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc21
InChIKey: AEZJZTFWCDAUDF-LJQANCHMSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of [33P]gamma-ATP and ATP by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.44, ALogP 5.91, HBA 6, HBD 2, PSA 81.59, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4C[C@H]5CC[C@@H](C4)O5)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: IZNGYQXZSYUYPS-PHIMTYICSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.36, ALogP 4.56, HBA 6, HBD 3, PSA 107.55, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)(C)C
InChIKey: PLWFIVCBTMRSJY-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.46, ALogP 2.55, HBA 5, HBD 2, PSA 80.95, QED 0.71
Compound (SMILES): CCCCc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
InChIKey: IQIAUYPQIPIPBJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.48, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2CC1/C(=C\C(=O)OC)OC
InChIKey: GUZRNQYRVJZURX-OQXPWLBDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.46, ALogP 3.74, HBA 4, HBD 1, PSA 54.56, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: ULPQIJVOHOJQSR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c(n1)sc1ccccc12
InChIKey: IHDSHXLLANPSBW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.46, ALogP 3.71, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3ccc(OC(F)(F)F)cc3)c(N3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: UNHKHRGZHCWAHK-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 = 56.58 nM (pChEMBL 7.25)
Descriptors: MW 626.07, ALogP 8.82, HBA 5, HBD 1, PSA 68.23, QED 0.19
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1Cc2cc(Br)c(OCc3ccc(-c4ccccc4)cc3)c(Br)c2CC1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JDHRVNKGGHVZHX-VALFACCDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of fluorescent-labeled BID-BH3 peptide binding to Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 869.97, ALogP 9.01, HBA 8, HBD 1, PSA 158.75, QED 0.1
Compound (SMILES): CC(=O)c1cc(C(=O)NCCCCCCn2cc(CCCCN3CCC(c4ccc(-c5cc(C(=O)O)cc6cc(-c7ccc(C(F)(F)F)cc7)ccc56)cc4)CC3)nn2)ccc1-c1c2ccc(=N)c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)O)c(N)ccc12
InChIKey: JNLHJCPBKMEEFY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14 expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1212.34
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4F)nn3)CC2)c1
InChIKey: DJSCQELSCOUOHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 2.88, HBA 7, HBD 1, PSA 83.36, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O
InChIKey: LOEXTUMFTKFTCW-FMCGGJTJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK-3beta (unknown origin) using GS peptide as substrate in presence of ATP incubated for 1 hrs by ADP-Glo kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.45, ALogP 4.37, HBA 6, HBD 1, PSA 68.23, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: JUJVYISGBQMPOK-JEKWBXCUSA-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 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1142.43
Compound (SMILES): Cc1ccc(-n2ncc3c(NC(C)C)ncnc32)c(C)c1
InChIKey: HUTAQGAUASDEJF-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 3.25, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: LUBDJZXEHPPMEC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.38, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: BCZQITAHLHBHMI-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 3.72, HBA 5, HBD 0, PSA 59.5, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c(-c3ccccc3)n2)cc1
InChIKey: ANZQYOMGKNBZOS-KQWNVCNZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.61, ALogP 4.21, HBA 6, HBD 1, PSA 84.3, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: BOHHOPFWAXMTPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 715.49, ALogP 6.66, HBA 8, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)CC1
InChIKey: MBUCSCBKQYAHAP-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCC4)c(Cl)c(F)n1
InChIKey: SSYRQXPOIISTQD-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 659.07, ALogP 3.25, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): Cc1c[nH]c2ncc3ccn([C@H]4CN(C(=O)CC#N)CC[C@H]4C)c3c12
InChIKey: PCESKDMHCIHXHC-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 335.41, ALogP 3.15, HBA 4, HBD 1, PSA 77.71, QED 0.78
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: DKWCXRQAJXHSBM-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 468.63, ALogP 3.76, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cccs2)cc1
InChIKey: ONFLRJMGAWKAID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.59, ALogP 7.44, HBA 6, HBD 0, PSA 56.99, QED 0.25
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4ccc(F)cc4)cc23)c1)N1CCOCC1
InChIKey: QSUPHAZRGAJLLE-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.47, ALogP 3.9, HBA 5, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIKey: PPTJJWQOPWUCOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 391.5, ALogP 1.74, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): COc1ccc2nc(-c3cn(Cc4ccccc4)nn3)sc2c1
InChIKey: HVVKZEPNXQVATM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 341.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.39, ALogP 3.61, HBA 6, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: FULMECFHGAOBIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.41, ALogP 5.8, HBA 8, HBD 2, PSA 126.05, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: HQFHTHPDTSYKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.5, ALogP 3.28, HBA 6, HBD 3, PSA 136.18, QED 0.34