lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4Cl)oc23)CC1
InChIKey: BTDCUFCJAWQJCI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 546.05, ALogP 6.28, HBA 8, HBD 2, PSA 91.73, QED 0.27
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: OTIUTWXEDPMFQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-AKSMUQGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1117.33
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(F)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UHXVSCQTWQLUSR-GLEMDPEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1092.25
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(C(F)(F)F)c4)n2CCO3)ccn1
InChIKey: PNOVIOUSABCJCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 437.43, ALogP 5.47, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: YSNDUEHHIVEAHU-AHWVRZQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.61, ALogP 4.3, HBA 4, HBD 2, PSA 99.06, QED 0.46
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)/C=C/CN3CCOCC3)CC2)cc1
InChIKey: KUPBLGREELQEBD-NUALSEBGSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.62, ALogP 3.53, HBA 5, HBD 2, PSA 90.56, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(N)nn2)nc2c1C[C@@H]1COCCN21
InChIKey: WZDNUCMFYNAXQT-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal GST-fused mTOR (1360 to 2549 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cccnn2)c1OC
InChIKey: NZYQYVPCIMLLBI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLVCSXHKGJTBHB-QXJCOAFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-II from human DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1245.5
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: DWBSENKAVBVZEJ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.67, ALogP 5.17, HBA 8, HBD 2, PSA 100.36, QED 0.32
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)CC2)CCc2ccc(Cl)cc21
InChIKey: MJWAVTIYFCPJPE-MJGBDJQUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human H1 histamine receptor expressed in human HEK293 cells
Measurement: Ki = 312.3 nM (pChEMBL 6.5)
Descriptors: MW 467.05, ALogP 5.06, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): O=C(O)CCCc1cn(CCCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIKey: SADGWXRWSBZIIA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at human alpha1D receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.04, ALogP 5.69, HBA 4, HBD 1, PSA 48.71, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: QZKHIYMJTANUNW-WYMPLXKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.36, ALogP 5.84, HBA 7, HBD 1, PSA 67.99, QED 0.31
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3cc(Cl)ccc3c2OCc2ccccc2)c1)c1cccs1
InChIKey: JMTJLABEUXXZRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 533.07, ALogP 7.38, HBA 5, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4ccc(-c5ccc(N)nc5)cc34)cc2)CC1
InChIKey: PRICLOVIEQDLKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.16, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1
InChIKey: YIJGNIIQDRGGFT-DTQAZKPQSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition Assay: Assay buffer (as aforementioned): 100 mM Tris-HCl (pH 7.6), 2 mM DTT, 1 mM CaCl2Final concentrations:100 nM hPAD4 enzyme50 μM (8-fold sub-Km) substrate peptide0.5% DMSOTotal incubation time: 65 mins at 37° C.Stop solution: 40 μl 5% TCA in ACN0.25 μL of compound solution was added to 10 μL of 200 nM PAD4 in assay buffer (100 mM Tris-HCl pH 7.6, 2 mM DTT). After 5 mins, 10 μL of 100 μM of substrate in buffer (100 mM Tris-HCl pH 7.6, 2 mM DTT, 2 mM CaCl2) was added and the reaction incubated for 60 mins at 37° C. The enzymatic reaction was quenched by addition of 40 μl of 5% TCA in ACN (1.7% TCA final concentration) stop solution. Arginine containing substrate and citrulline containing product (+1 Da mass shift) were subjected to solid phase extraction on Agilent RapidFire (RF) 300 system and detected on a coupled, triple quadrupole Agilent 6460 QQQ mass spectrometry (MS) device under application of multiple reaction monitoring (MRM) for quantitation.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 381.43, ALogP 5.1, HBA 3, HBD 1, PSA 59.16, QED 0.39
Compound (SMILES): CCOC(=O)C1CC1c1ccc(OC)c(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(CC)CC4)[nH]2)c1
InChIKey: MFQKPONBGXPIKR-HXLGALSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 606.81, ALogP 5.96, HBA 7, HBD 2, PSA 113.62, QED 0.18
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C(F)(F)F)cc34)cc2)cc1
InChIKey: KOQJZRRRDHXPJJ-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 576.66, ALogP 6.85, HBA 4, HBD 1, PSA 53.01, QED 0.3
Compound (SMILES): CC(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIKey: BYRBLSMXVKIFRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 255.36, ALogP 2.82, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1S(N)(=O)=O
InChIKey: FDQBHUHCMGHYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 2.27, HBA 7, HBD 1, PSA 142.22, QED 0.56
Compound (SMILES): CC(C)c1ccc(-n2nc(-c3ccco3)cc2N)cc1
InChIKey: FHAYIIJKMHVSRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level incubated for 30 mins by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.33, ALogP 3.84, HBA 4, HBD 1, PSA 56.98, QED 0.78
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIKey: IZOGWOAYXMEGKY-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 463.53, ALogP 3.55, HBA 4, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HEUWDHCWUWDRLC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 using RHKKAc-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 501.61, ALogP 5.12, HBA 5, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cc2C)nc1NC1CCCC1
InChIKey: UKFZCTAXVZNUNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate addition in presence of ATP and measured for 90 mins by ADP-Glo Reagent based method
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.44, ALogP 3.25, HBA 6, HBD 3, PSA 88.17, QED 0.74
Compound (SMILES): COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C/c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIKey: OQLQVZYNLHFGOD-ICCSCMJLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.93, ALogP 4.68, HBA 5, HBD 1, PSA 60.5, QED 0.72
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIKey: KDKBDYGQYOQREK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.98, ALogP 3.96, HBA 6, HBD 4, PSA 100.08, QED 0.45
Compound (SMILES): Fc1cccc(-c2cccc3[nH]c(-c4n[nH]cc4/C=C/c4cncc(CN5CCCC5)c4)nc23)c1
InChIKey: VZQFSRXTGQPRNG-MDZDMXLPSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.55, ALogP 5.92, HBA 4, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1Cl)c1ccc2ccccc2c1
InChIKey: SYXLHZUPFGBLKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.94, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIKey: PKYIMGFMRFVOMB-LDLOPFEMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 875.42, ALogP 8.87, HBA 12, HBD 1, PSA 132.26, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HCRGSLJOLUQEIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.59, ALogP 3.66, HBA 7, HBD 2, PSA 120.94, QED 0.42
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)=CO[C@@H](OC)[C@H]23)cc1
InChIKey: ULVYQKPUAYJYAI-CYIHDNQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 679.79, ALogP 7.95, HBA 8, HBD 1, PSA 109.39, QED 0.11
Compound (SMILES): c1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIKey: KONWFBIBXNRUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.38, ALogP 2.96, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2cccc(O)c2)cc1
InChIKey: LUSNWRGCSGDUFN-CCVNUDIWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged human recombinant PI3Kgamma catalytic domain (468 to 1203 residues) expressed in insect cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 514.57, ALogP 3.77, HBA 9, HBD 4, PSA 151.55, QED 0.23
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccccc4F)CC3)c(CN3CCN(Cc4ccccc4F)CC3)c2c(=O)[nH]1
InChIKey: WHYBLXOLASEUMC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): Cc1ccc(CNC(=O)C(CC(C)O)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: DDPFFCOBMMTWNP-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 496.74, ALogP 5.94, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
InChIKey: RDOKVGWGKMHBMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 508.48, ALogP 4.32, HBA 9, HBD 1, PSA 106.79, QED 0.3
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BQMSKLCEWBSPPY-IKVTXIKFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at Go2-q-coupled human EBI2 expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(C)c1OC
InChIKey: XAVIPIHNPPAYAJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.65, ALogP 3.88, HBA 7, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCC#N)cc32)c1C
InChIKey: PIPKBPQXMOCACO-HKWRFOASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 433.56, ALogP 3.65, HBA 4, HBD 3, PSA 101.02, QED 0.53
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
InChIKey: UDGYUQYFWANAHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): CS(=O)(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21
InChIKey: ZSBXISJADFDHQV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 424.49, ALogP 1.91, HBA 8, HBD 0, PSA 102.46, QED 0.5
Compound (SMILES): Cc1c(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cnn1C
InChIKey: WCUCMEYMHMWTGU-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
InChIKey: POQLXWCVLHRHTL-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Competitive binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as inhibition of CPSF6 binding to capsid protein by SPR analysis
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.56, ALogP 4.42, HBA 3, HBD 2, PSA 74.43, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: PZLSOYRIRVGRQW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 519.58, ALogP 6.74, HBA 5, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): Clc1cnc(NC2CNCCC2c2ccccc2)nc1-c1c[nH]c2ccccc12
InChIKey: NVZYIDRYPJCALC-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.92, ALogP 4.84, HBA 4, HBD 3, PSA 65.63, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CWZJACZPSOWPBL-UYAOXDASSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.7, ALogP 6.65, HBA 8, HBD 2, PSA 89.28, QED 0.25
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: SKIDVPQWCHDEMP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 570.65, ALogP 4.53, HBA 7, HBD 4, PSA 141.34, QED 0.2
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: SQIIQDTYKKYOHS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.38, ALogP 3.27, HBA 8, HBD 3, PSA 108.74, QED 0.57
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(Nc3c(N4CC[C@H](O)C4)c(=O)c3=O)c2n1
InChIKey: SZSIZHMTFAFHMZ-OCCSQVGLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.46, ALogP 2.12, HBA 9, HBD 2, PSA 103.07, QED 0.42
Compound (SMILES): Cc1c(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c[nH]c(=O)c1C#N
InChIKey: DBUJAJWRYRZVAL-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.49, ALogP 4.34, HBA 6, HBD 4, PSA 122.28, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YJQSLXCSWOBYML-MCRGWJRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1097.29
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: VAYNJFRUHYTZOA-BQBSFLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1162.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: GDCHENRIACOJGE-SPBKKYETSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK-2R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 6126.97
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
InChIKey: KDCVTILXSHNLQK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)C1
InChIKey: GOOZCRGJKQVEFX-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 390.49, ALogP 3.83, HBA 3, HBD 2, PSA 78.09, QED 0.74
Compound (SMILES): C[C@H]1CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-MEDUHNTESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: XDCQYSVFUPULSL-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 3.15, HBA 5, HBD 2, PSA 68.7, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2c[nH]nc12
InChIKey: NBFASNUBTMTAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 382.81, ALogP 3.27, HBA 6, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cccc2ccccc12
InChIKey: YYBZTIDTNGWROJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 4.82, HBA 6, HBD 4, PSA 100.2, QED 0.38
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: GGDNNDSXPRCDOY-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1178.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: NHRLDLXSIQAXQX-AQPYCOETSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adrenergic A3 receptor expressed in CHO cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 442.48, ALogP 0.5, HBA 9, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): COc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)nc23)c1
InChIKey: ZVGOSHRJQTUKMZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.45, ALogP 4.63, HBA 6, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]c2c1=O
InChIKey: XTZPTYMYXVFWJT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 602.59, ALogP 4.88, HBA 7, HBD 5, PSA 145.68, QED 0.13
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1NC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIKey: ULMIFUYGJNTQBU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD assessed as binding constant from binding ratio at 327 nm by fluorometric titration assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 638.76, ALogP 7.15, HBA 8, HBD 2, PSA 125.21, QED 0.17
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: ARGMEIUNNDIMNN-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): c1cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)ccn1
InChIKey: OBCOZSNVEGAFCS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.58, ALogP 5.61, HBA 6, HBD 2, PSA 99.27, QED 0.33
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(C)C)c34)CC2)CC1
InChIKey: ACJQMCQTSXRKNU-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 384.53, ALogP 2.97, HBA 5, HBD 2, PSA 77.15, QED 0.85
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6c(-c7ccsc7)cncc6[nH]5)c4c3)c2)C1
InChIKey: PZPJESIWJNAQAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.58, ALogP 6.13, HBA 6, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): COC(C)(C)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: CRHGQLISRHPKLW-NXCSSKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.84, ALogP 2.3, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IZZFNAUKHJUKPH-MTOWIIDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.46, ALogP 0.23, HBA 7, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: AJSYOLPHCHQLPB-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(C)c(OC)cc(OC)c3C)c(=O)n(C)c2n1
InChIKey: XMTUBCFDOXDZIL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human wild type N-His tagged FGFR4 (460-802) using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.54, ALogP 2.11, HBA 9, HBD 2, PSA 116.6, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: YCCFQVBZMCOUJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 346.32, ALogP 1.96, HBA 7, HBD 1, PSA 142.22, QED 0.56
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: AMRDWWMUNNALHK-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 1.98, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CCN1CC2(CCN(CCc3ccc(F)cc3)CC2)O[C@H](C)C1=O
InChIKey: FCUAEDWJSLQAOZ-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: QGBOEQAEAMHLLV-RFXZSQAESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.38, ALogP -1.13, HBA 9, HBD 5, PSA 151.21, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: JEOGGMFKSALWTB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using epoxy flour 7 as substrate measured after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 491.62, ALogP 4.28, HBA 5, HBD 3, PSA 119.11, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: WHMJTYCPNSWDLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.69, ALogP 2.22, HBA 11, HBD 2, PSA 127.87, QED 0.35
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: GDBNAEMVDGQOCE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) by colorimetric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 564.48, ALogP 6.55, HBA 6, HBD 1, PSA 135.69, QED 0.19
Compound (SMILES): Fc1cnc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: FFOLBBUXUFLVCD-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RHZYCASJFPXTCW-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.46, ALogP 1.88, HBA 9, HBD 2, PSA 141.28, QED 0.29
Compound (SMILES): CCOC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: XYHMSZPCIZCSPX-AZUAARDMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.43, ALogP 5.51, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC[S+]([O-])CC4)cc3OC[C@@H]12
InChIKey: VAHHTVDBPTWHLH-HOCLYGCPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cells using kynuramine as substrate measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 0.62, HBA 6, HBD 1, PSA 94.17, QED 0.75
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: SWUPMWHUANBXPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C=CCN1CCN(Cc2cc3nc(-n4c(CC)nc5ccccc54)nc(N4CCOCC4)c3s2)C(=O)C1
InChIKey: BVRGIASICSCQCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 517.66, ALogP 3.26, HBA 9, HBD 0, PSA 79.62, QED 0.35
Compound (SMILES): OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: RAZZBNCWCCMMGG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.34, ALogP 1.86, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZOKVYGTWMFWXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.37, ALogP 1.89, HBA 5, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(F)cc1F
InChIKey: XGPXRQHIIWSONU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.42, ALogP 3.52, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)nc2)c1
InChIKey: ZHBONJDHKAVIJZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 422.45, ALogP 1.12, HBA 8, HBD 4, PSA 137.16, QED 0.46
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: CJMLOHXZHVENHK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccsc3)ccc21
InChIKey: GMEPSDDJIZYOME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in LPS and IFN-gamma-stimulated human Whole blood assessed as reduction in kynurenine production using isotope-labeled tryptophan as substrate incubated for 15 mins followed by LPS and IFN-gamma stimulation measured after 18 hrs by LC-MS/MS analysis
Measurement: IC50 = 3249 nM (pChEMBL 5.489999771118164)
Descriptors: MW 356.49, ALogP 4, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)cc1
InChIKey: PJHDQTBUNAXSLU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: USNBNJJSFAUVPV-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 cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.61, ALogP 6.04, HBA 3, HBD 1, PSA 15.27, QED 0.4