lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-LIRRHRJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: YZGLJVNHUUQDKJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 569.75, ALogP 5.95, HBA 9, HBD 1, PSA 116.07, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: PQNQNRKFVOXEAS-GCZANAOGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 4093.66
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: MQCYEERDINJMKD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.43, ALogP 3.64, HBA 7, HBD 2, PSA 114.93, QED 0.43
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3cn[nH]c23)CC1
InChIKey: HICGGWXCFJIXDR-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.45, ALogP 2.45, HBA 6, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2ccccc2Cc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: PLLUWJIOIBZYGJ-BJKOFHAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: QPQREHADFGAFOK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.72, ALogP 4.76, HBA 4, HBD 2, PSA 83.85, QED 0.51
Compound (SMILES): CC(C)OC(=O)NC(C)(C)c1csc(-c2ccc(F)cc2)n1
InChIKey: CSSMFZHWDDLALR-UHFFFAOYSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 4.32, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c3ccccc3n2)cc1OC
InChIKey: FCZGIOFAHFVDOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): Cc1ccc2[nH]cc(CNCC3(N4CCC(F)C4)COC3)c2c1
InChIKey: QOTIGYAAMUOQOV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 2.38, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)CCl)Nc1cccc(Cl)c1
InChIKey: XCVKCJZJQUOLGN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 fluorogenic peptide as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.2, ALogP 1.23, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
InChIKey: KNFOCBIYILAWQH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 409.96, ALogP 5.24, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4COC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: FKTWUIBVJRJIRW-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.4, ALogP 3.62, HBA 7, HBD 1, PSA 69.27, QED 0.56
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-LJEYKDQBSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCC(=O)NO)o1
InChIKey: VRRJSSUXWTYCIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 617.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.38, ALogP 2.04, HBA 8, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
InChIKey: NQBBGPWFKFVWGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4 BD1 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.47, ALogP 3.16, HBA 7, HBD 2, PSA 125.76, QED 0.37
Compound (SMILES): CC(C)(C)NC(CO)c1cc(F)c(N)c(S(=O)(=O)c2ccccc2)c1.Cl
InChIKey: CNRIAVUSNJZNGX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 2.66, HBA 5, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): Cc1ccc(F)cc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: KIAAMIVUSUMABB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.5, ALogP 2.47, HBA 7, HBD 2, PSA 121.52, QED 0.62
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: NOENGAAEMPUVMU-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 544.53, ALogP 3.13, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): Clc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: UNSIKZVSFFLQCJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: XLVMTIIWJDNJTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 440.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 714.78, ALogP 5.13, HBA 9, HBD 4, PSA 171.7, QED 0.1
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1cccc(S(N)(=O)=O)c1
InChIKey: PVLMKLOCHDRKSV-LJQANCHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.53, ALogP 1.94, HBA 5, HBD 3, PSA 127.59, QED 0.56
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(S(C)(=O)=O)cc4)cc23)C1
InChIKey: IKCVTJQQSDPRSY-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 3.18, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1COCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2
InChIKey: FKCDFTFYFCPSMS-ZFWWWQNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 467.4, ALogP 1.52, HBA 8, HBD 1, PSA 112.15, QED 0.73
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNCc1ccc(C(=O)O)cc1)c1ccc(Cl)cc1F
InChIKey: ADABJQRYLTVWQD-QXVSIQMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 724.63, ALogP 7.89, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): COc1ccc(-n2[se]c3ccccc3c2=O)c(OC)c1
InChIKey: BESULOSOTMRSOO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 334.23
Compound (SMILES): CCCCCCNNC(=O)c1cccc(NCc2ccccc2)c1
InChIKey: AMGYYKOEOSUCFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.46, ALogP 4.11, HBA 3, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc(C#N)c3cc(NC(=O)c4cc(=O)[nH]cn4)ccc32)cc1
InChIKey: ABWYGBNUWFPWLM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.41, ALogP 2.91, HBA 6, HBD 2, PSA 112.8, QED 0.54
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCN4CCOCC4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: JBNNXPFAABZVFQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 753.66, ALogP 6.57, HBA 11, HBD 2, PSA 157.93, QED 0.11
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc([18F])cc1
InChIKey: POZFPYZCVYTCQZ-MIGPCILRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NCC#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1)c1ccccn1
InChIKey: AUBJQCOTLYDUAU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 519.45, ALogP 5.13, HBA 3, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CSC/C=C/CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2)[C@@H](C)O)[C@@H](C)O)CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: FXNLWACGYXHHBQ-NGXYGVMFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2076.44
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: IMOBCXVGUHFSAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 492.6, ALogP 6.39, HBA 5, HBD 1, PSA 66.93, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(N[11C](=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: DXRGSOKOVRDWNW-SQZVAGKESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of human P2Y12
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.96, ALogP 2.03, HBA 9, HBD 2, PSA 141.49, QED 0.59
Compound (SMILES): Nc1cnc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
InChIKey: GPIGYKNEVAEXKM-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 497.37, ALogP 4.26, HBA 5, HBD 1, PSA 85, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIKey: LRSPRURQRZURLJ-DVRVPOOOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF in human WM3629 cells assessed as ERK phosphorylation at Thr202/Tyr204 residue incubated for 6 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 832.88, ALogP 4.3, HBA 11, HBD 2, PSA 156.96, QED 0.28
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: QPPWYYZDLRQBMA-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): CN(CCCNC(=O)c1ccco1)Cc1ccccc1
InChIKey: DJHZRLIPHWOFEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.53, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: ZLYDERXUBNSSSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.82, ALogP 2.22, HBA 5, HBD 3, PSA 116.73, QED 0.69
Compound (SMILES): CC1(O)CCN(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)C1
InChIKey: SAMISSXBMOMOBN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.169 nM (pChEMBL 9.770000457763672)
Descriptors: MW 419.32, ALogP 4.17, HBA 7, HBD 2, PSA 79.1, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCNCC1
InChIKey: BWQJXPZAUYHFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 439.46, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2Cl)n(C2CCCC2)n1)NC1CCC1
InChIKey: JYPKPKKWYMYVIH-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.13, ALogP 5.35, HBA 5, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc1c23
InChIKey: LEDNWJZAPHNGGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.47, ALogP 6.73, HBA 5, HBD 0, PSA 45.67, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(Nc3ccccc3)n2)cc1
InChIKey: LRPWMUHPKBCYBY-JFLMPSFJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3993 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.56, ALogP 3.93, HBA 9, HBD 5, PSA 163.07, QED 0.16
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1Br
InChIKey: LYSURQGTUFVYBM-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.16, ALogP 6.43, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccco4)c3)ccc21
InChIKey: PJXRCMXYZHXOFP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 382.44, ALogP 3.66, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)C(=O)O
InChIKey: IMDHVUCQJMQPDI-RCDICMHDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 500.58, ALogP 2.59, HBA 8, HBD 4, PSA 138.88, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O
InChIKey: FICOFRMVEIYFPN-CIZVZKTGSA-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 A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.64, ALogP 1.69, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#Cc3ccccc3)ccc21)c1ccccc1
InChIKey: SLOVXFKSVLEKEA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.39, ALogP 2.47, HBA 4, HBD 2, PSA 83.96, QED 0.41
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1
InChIKey: PYBJKPRTJDONOS-HJPURHCSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.46, ALogP 6.55, HBA 7, HBD 0, PSA 82.37, QED 0.26
Compound (SMILES): COc1cc2c(cc1OCC(C)C)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: PJIDCNXSKQHHHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.58, ALogP 5.39, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3cccc(C)c3)sc2n1
InChIKey: MHYQNXRBLZHOKS-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 329.43, ALogP 2.55, HBA 7, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CN(CC(=O)c2ccc(F)cc2)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NZPYAXVNDHJAAK-JZTLMNBPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-7-amino-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and incubated for 60 mins by fluorescence spectroscopy assay
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.47, ALogP 4.88, HBA 7, HBD 0, PSA 123.66, QED 0.2
Compound (SMILES): CC(C)n1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: MGEBFGUELPJZFO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.34, ALogP 2.43, HBA 5, HBD 2, PSA 103.57, QED 0.77
Compound (SMILES): FC(F)(F)c1nccc(NC[C@H]2C[C@@H](Nc3ccc4nnc(Cl)n4n3)C2)n1
InChIKey: PYNWYALOANYJAU-DTORHVGOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.78, ALogP 2.89, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): CCCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: ZGAKUDHEKTZLOG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.55, ALogP 5.21, HBA 10, HBD 0, PSA 83.91, QED 0.32
Compound (SMILES): COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(-c2c3nc(c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(-c5c(C(=O)OC)c(C)nc(C)c5C(=O)OC)cc4)c4nc(c(-c5ccc(-c6c(C(=O)OC)c(C)nc(C)c6C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: LYKOEKGPZZLHEU-GTFTZLNPSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) by flow cytometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1499.6
Compound (SMILES): CC=C(C#N)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: ZVHMDDSGTOTKLZ-UIOOFZCWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange measured by HTRF assay
Measurement: IC50 = 96.32 nM (pChEMBL 7.019999980926514)
Descriptors: MW 625.18, ALogP 4.72, HBA 9, HBD 0, PSA 112.62, QED 0.27
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCC2CCCO2)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: PVCOMBGZAMGFKX-BQFSGGQZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 756.3, ALogP -0.32, HBA 9, HBD 6, PSA 196.3, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1
InChIKey: KEUNHAVYMJWHSU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 10 mins followed by substrate addition and measured after 1 hrs by ADP-Glo kinase assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 428.45, ALogP 4.55, HBA 6, HBD 4, PSA 135.17, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(S(=O)(=O)Nc3ccc4c(c3)CN(C)C(=O)N4)cc2)CC1
InChIKey: QBWVPELJABOFBH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.57, ALogP 2.6, HBA 5, HBD 2, PSA 84.99, QED 0.72
Compound (SMILES): C[C@@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc(F)c2c1C#N
InChIKey: HFRHDKFDGGURGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 551.41, ALogP 7.41, HBA 6, HBD 2, PSA 96.27, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(OCC(F)(F)F)nc2-c2ccc(O[11CH3])cc2)cc1
InChIKey: YBEGHAAVDAFSSE-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.34, ALogP 3.89, HBA 6, HBD 0, PSA 58.4, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1Cl)N(C)Cc1cc(O)ccc1Cl
InChIKey: GLKNRAMNVBQDLU-LLVKDONJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 papain-like protease (1564 to 1876 residues) expressed in Escherichia coli BL21 (DE3) using Dabcyl-FTLRGG/APTKV as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by FRET assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 310.22, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(-c3ccc4ncc5c(c4c3)n(CCOC)c(=O)n5C)cc2)CC1
InChIKey: GBCMYEPFEONXTP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.59, ALogP 3.37, HBA 7, HBD 1, PSA 84.63, QED 0.45
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)c(F)c1
InChIKey: UMOKNYDHONCYNU-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1051.57
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCN(C(C)=O)C3)c1
InChIKey: CCUVOKWARPSYCC-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 761.35, ALogP 6.29, HBA 9, HBD 2, PSA 145.15, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MPFJFOUVNFZUOV-AOALLVCUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1789.91
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: QSRRNUBIKNVQHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.65, ALogP 7.62, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: GZJBVAQVFHTCAD-VAWYXSNFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): Cc1c(CO)ncnc1N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)CC1
InChIKey: SIXTXNYBKUMTCG-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.97, ALogP 2.36, HBA 6, HBD 2, PSA 81.59, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC(O)(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
InChIKey: OJGJAZFMPWHHNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.54, ALogP 1.81, HBA 7, HBD 3, PSA 123.68, QED 0.44
Compound (SMILES): N#Cc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: GWDIHGXULUFVQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.34, ALogP 3.82, HBA 5, HBD 1, PSA 94.5, QED 0.73
Compound (SMILES): COc1cc(OCc2cc(C(F)(F)F)ccc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YNGBTCNWROHMLM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.48, ALogP 6.13, HBA 8, HBD 0, PSA 71.02, QED 0.29
Compound (SMILES): CCc1c(-c2csc(C3(NC(C)=O)CCNC3)n2)[nH]c(C)c1C(C)=O
InChIKey: JQIFWUJYXHOZDA-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.48, ALogP 2.54, HBA 5, HBD 3, PSA 86.88, QED 0.72
Compound (SMILES): COc1cccc([C@@H](CO)O[C@H]2CCCN(Cc3ccc(C(=O)O)cc3C)[C@H]2c2ccccc2)c1
InChIKey: XMOPBJCIGVFALY-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 475.59, ALogP 5.16, HBA 5, HBD 2, PSA 79.23, QED 0.45
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: DVLBRDUTBJVBQN-DRCDNIGYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: WKQWXLIWWUHHIJ-QMRFKDRMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.4, ALogP 3.13, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c(C)c1
InChIKey: JLDIMHHEPQMLCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.57, ALogP 4.56, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
InChIKey: OPYKRPJXSJBBEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cc(OC)nc3Cl)cc2F)c1=O
InChIKey: CGAXKMNKVIUWQA-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.88, ALogP 3.03, HBA 10, HBD 2, PSA 133.39, QED 0.32
Compound (SMILES): Cn1ccnc1SC(C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIKey: PKQDOPXTFZYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 5504 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.53, ALogP 3.48, HBA 6, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIKey: SVNIMVKDBVHZNH-JLLIEMIRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1952.44
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C3(C)OCCCO3)cc12
InChIKey: JDBHNHGTZQNIEF-VJBMBRPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 614.7, ALogP 1.99, HBA 9, HBD 4, PSA 174.15, QED 0.25
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1
InChIKey: LEBSTCDZKUSVOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.47, ALogP 2.94, HBA 7, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-ROUUACIJSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12
InChIKey: PFPSFENQCNMITC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 3.87, HBA 5, HBD 2, PSA 85.35, QED 0.61
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)c(Cl)c3)c2=O)n1
InChIKey: GFRZOFHSXMOTAM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.8, ALogP 3.36, HBA 11, HBD 1, PSA 117.45, QED 0.31
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: MTGXQTGEBSPMFE-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1078.03
Compound (SMILES): COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIKey: QXMJRJYFRKDBBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki <= 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 3.59, HBA 6, HBD 1, PSA 70.17, QED 0.55
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C[C@@H](O)[C@H](O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: JNWGENNSMMYTDJ-ZGZNMHKISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 489.46, ALogP -0.6, HBA 10, HBD 4, PSA 157.47, QED 0.38
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: JANQPHRPUAYQTA-POHAHGRESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 290.34, ALogP 2.39, HBA 5, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): COc1ccc2c(c1)/C(=N\Nc1nnc3n1N=C(c1ccccc1)CS3)C(=O)N2
InChIKey: SLAPIUVWEXPJFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.44, ALogP 2.41, HBA 9, HBD 2, PSA 105.79, QED 0.65
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(F)c3)nc2)c1F
InChIKey: UEJDKYLMUXYNLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 572.63, ALogP 4.45, HBA 9, HBD 1, PSA 75.22, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c2c1
InChIKey: FWYGJAUWVCVBHP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.52, ALogP 5.32, HBA 5, HBD 2, PSA 84.41, QED 0.29
Compound (SMILES): O=C(/C=C/C=C/c1csc(Br)n1)NO
InChIKey: IYHAVTYWOVUBNO-ZPUQHVIOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.13, ALogP 1.98, HBA 4, HBD 2, PSA 62.22, QED 0.38