lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-VCCCEUOBSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)n2)[C@H](O)[C@@H]1O
InChIKey: FSYKKLNANVZOPY-ZIRHEVKLSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant human NAE using GST-tagged Ubc12 and Flag-tagged Nedd8 incubated for 105 mins by HTRF assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.49, ALogP -0.29, HBA 10, HBD 5, PSA 172.58, QED 0.39
Compound (SMILES): Nc1nc(N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)c2ccsc2n1
InChIKey: BIUDBARWGBKKPN-DLBZAZTESA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.57, ALogP 4.35, HBA 7, HBD 1, PSA 87.71, QED 0.55
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: WPJPMEKZILRNBA-CQSZACIVSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.48, ALogP 4.01, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UUWGJQGTYROTGL-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 3.91, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1coc2ccc(C(F)(F)F)cc12
InChIKey: KSFFFRDCFNLHDM-LBPRGKRZSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST-tagged human recombinant PASK expressed in Baculovirus based system using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 5.75, HBA 5, HBD 1, PSA 79.46, QED 0.44
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC(=O)N(C)C3)cc21
InChIKey: FNPZPWOHXQVOAE-HSZRJFAPSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.58, ALogP 3.69, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: BTOWMMYISDHTNL-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 507.61, ALogP 2.01, HBA 9, HBD 2, PSA 119.45, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: GSCNDXAITRWRBO-SIHBAMTISA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)c(OCC)c1
InChIKey: XYZQDRSCZKMDED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 514.66, ALogP 4.7, HBA 8, HBD 1, PSA 86.33, QED 0.32
Compound (SMILES): COc1ccc(Nc2c(-c3nc[nH]c3C)nc3cnccn23)cc1
InChIKey: QPVYFPPAWYWZGQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 320.36, ALogP 3.18, HBA 6, HBD 2, PSA 80.13, QED 0.6
Compound (SMILES): O=C(c1cc2cccc(Cl)c2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: AIEYTUOHPYHFSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): O=C(COc1ccc2ccccc2c1)c1ccc(O)cc1O
InChIKey: PZWONDJKMIEKIL-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Mus musculus
UniProt: P43680
Assay: Inhibition of mouse SOX18 expressed in African green monkey COS7 cells assessed as reduction in SOX18 transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.31, ALogP 3.51, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-VWPQPMDRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCc3ccc(C(F)(F)F)cc3)c2)[nH]1
InChIKey: ANNBIHIYKLSLPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.52, ALogP 6.59, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)CCC3
InChIKey: XOUDCKZTMKTPJC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CC(C)(C)c1nn2c(=O)cc(-c3cccc(C(N)=O)c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: HZEMIIJUTFFDTC-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.9, ALogP 4.41, HBA 4, HBD 2, PSA 93.25, QED 0.51
Compound (SMILES): CC(C)CC(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: SXSJEYJXYSXISL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 437.54, ALogP 3.47, HBA 5, HBD 5, PSA 114.45, QED 0.31
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OC)cccc21
InChIKey: KDGVUXFILIECMJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIKey: UBYUMSGWGXUICY-SWQDORGXSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Binding affinity to Zika virus Methyltransferase
Measurement: Kd = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 475.48, ALogP -0.53, HBA 11, HBD 5, PSA 185.87, QED 0.27
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)cc1Cl
InChIKey: ALBLEYGPSIYNJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.07, ALogP 5.15, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IRLGIUOSTUHXBH-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 829.72, ALogP 7.22, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): C[C@H](NC(=O)N(CCc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAUCQRSNYMACDX-CTXKNKQKSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3ccc(OC)c(OC)c3)n12
InChIKey: GJZLKBSTWIGNCY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 349.39, ALogP 3.6, HBA 7, HBD 1, PSA 73.57, QED 0.59
Compound (SMILES): c1ccc2c(NCCn3ccnn3)c3c(nc2c1)CCCC3
InChIKey: YNDNPZMPIXYWSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.82, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3nc[nH]c13)c1cc(Br)ccc1O2
InChIKey: VPXSMPXXCCLJIF-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 218.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.39, ALogP 4.57, HBA 5, HBD 2, PSA 96.55, QED 0.54
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(F)cc4)n[nH]c3n2)cc1
InChIKey: YMVJUCNEJZATRK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 336.38 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.31, ALogP 4.14, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIKey: KHVREVYWQBJNOU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.4, ALogP 2.75, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): CCn1nc(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: TXRXKFWNCSFLBO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.21, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cn1
InChIKey: DHTHVNDJHPCNTK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 1, PSA 75.52, QED 0.54
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Br)cc2O)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2O)cc1
InChIKey: BGPPKBFEWOJUDS-GTBNVNCYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 671.31, ALogP 3.19, HBA 10, HBD 4, PSA 163.2, QED 0.17
Compound (SMILES): Cc1nn(CC2CCCC2)nc1-c1ncnc2[nH]ccc12
InChIKey: AMQAEOAHHYUBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 282.35, ALogP 2.72, HBA 5, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)cc31)[C@H](O)[C@@H]2O
InChIKey: HFVHGNITWVDKMU-YOSNZQCFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.9, ALogP 1.96, HBA 7, HBD 4, PSA 103.43, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)cc(O)c1O
InChIKey: LTUATTOUHAZXFL-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.42, ALogP 2.58, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): COc1ccc(-c2c(Nc3ncnc(N)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UUIFLHJBGWQMCQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.54, ALogP 4.54, HBA 9, HBD 3, PSA 136.11, QED 0.3
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIKey: CRDAKFYOOAMMCB-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.24, ALogP 3.3, HBA 6, HBD 2, PSA 99.7, QED 0.74
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: SERAEYFDVQXTIX-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NCCc3ccccc3)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: JJMRPVGTDRDQOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.6, ALogP 5.24, HBA 6, HBD 2, PSA 89.01, QED 0.31
Compound (SMILES): Clc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: KSTAYRGPKSHZDI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 304.78, ALogP 5.32, HBA 2, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1
InChIKey: VXDDOAUXDJMVFC-QLWXXVCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.65, ALogP 4.27, HBA 10, HBD 1, PSA 119.19, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccs4)S3(=O)=O)c(F)c2)CC1
InChIKey: YKOVZHYJTBGHEM-KSFYIVLOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.62, ALogP 3.61, HBA 5, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): C=Cc1c(C(=O)O)ccc2c1CCc1c-2ccc(O)c1C
InChIKey: TXFNKGVIAHRGBI-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ncccc12
InChIKey: GWLMPCAZVNPHSY-CMDGGOBGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.48, ALogP 4.48, HBA 3, HBD 3, PSA 86.46, QED 0.36
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCOc1ccc(-c2ccc(COCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: QAJNXHARQBTYSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 621.59, ALogP 6.59, HBA 7, HBD 1, PSA 95.58, QED 0.17
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)c(C)c1
InChIKey: HMHTXEJFIVOEEV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.51, ALogP 4.97, HBA 8, HBD 1, PSA 90.89, QED 0.34
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: WTLDSVCAKCIART-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.49, ALogP 4.68, HBA 7, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2ocnc2c1
InChIKey: ZHOWQEGORHZLBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.44, ALogP 4.23, HBA 5, HBD 2, PSA 77.21, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZZFKEIHXSCNPKL-QZZXNXJXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 2267.67
Compound (SMILES): C#CCO[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: QPPDZAQVRNMGGM-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 564.1 nM (pChEMBL 6.25)
Descriptors: MW 351.32, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccc(N3CCN(C4CCC4)CC3)cc2C1
InChIKey: BHNYEBDOPPCBKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.54, ALogP 3.07, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): COCC(=O)Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: CLEXUMKOEHDTRI-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 476.84, ALogP 4.61, HBA 5, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCCN(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IAPWIKDHLNVLLS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIKey: JCDBXTYJLBHCTL-GVDBMIGSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 390.52, ALogP 4.43, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): CC1(c2cc(NC(=O)Cn3nnc(-c4ccccc4)n3)n(C3CCCCC3)n2)CC1
InChIKey: PJNDYKHEEYJKGH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 3.73, HBA 7, HBD 1, PSA 90.52, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)cc1Cl
InChIKey: PCWLJXOJHZAIRA-UHFFFAOYSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of His-tagged Omi/HtrA2 (134 to 458 residues) (unknown origin) expressed in TB1 Escherichia coli at 10 to 100 uM pre-incubated for 10 mins before un-labeled beta-casein substrate addition and measured after 30 mins by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 514.99, ALogP 6.36, HBA 5, HBD 0, PSA 62.99, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C2CCCCCCCCCCC2)s1)C(=O)O
InChIKey: PMJAUPAXAWBGEZ-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.65, ALogP 4.58, HBA 4, HBD 5, PSA 128.3, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: NAYVNMKIDMRCMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2898.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): Fc1ccccc1Cc1cnc(-c2ccccn2)nc1NCC1CCCCC1
InChIKey: RSMAXGMCVXFASO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.48, ALogP 5.26, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3ccccc3)nc21
InChIKey: OWQQKUSKUSVYLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: UFCCFJLCKHGETC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.66, ALogP 7.17, HBA 4, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC1CC(=O)N(CC)C1=O)C(N)=O
InChIKey: DIZSOBABBINYCB-NNXNTYHLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2588.98
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VXDHTAKCCFCPNY-FDFHNCONSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 566.66, ALogP -0.43, HBA 7, HBD 8, PSA 235.38, QED 0.04
Compound (SMILES): C[n+]1ccccc1/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VZWOGJRVIYJLGW-WDWXGRBNSA-O
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 534.68, ALogP 5.18, HBA 3, HBD 2, PSA 71.31, QED 0.25
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1C
InChIKey: QUEFELIEFHANOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.49, ALogP 3.62, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: RECCWMDUENKSIQ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.6, ALogP 4.34, HBA 6, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SHXTXQWRIVBFAI-VEHXMVBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1636.92
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNC(=O)c3ccccc3)c2)cc1
InChIKey: HULBLDYQOGLSLK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 459.55, ALogP 4.75, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CCO)cn3cnnc23)cccc1-c1ccccc1
InChIKey: ZEKRPGVBVNLJFQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.5, ALogP 3.38, HBA 6, HBD 2, PSA 82.76, QED 0.48
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccc(C)s1)[C@H](CC)C(=O)N2C
InChIKey: FFQWYBOYBXFOKM-XMMPIXPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccoc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccoc1
InChIKey: IBCBHMYHCRFTBJ-TWOGUARRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 913.09, ALogP 10.46, HBA 10, HBD 2, PSA 150.88, QED 0.12
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-n4ccnc4)ccc3s1)CCNC2.Cl.Cl
InChIKey: AODZLXHIZJMTCK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 466.64, ALogP 4.18, HBA 8, HBD 3, PSA 83.87, QED 0.38
Compound (SMILES): Cc1c(N2CCCC(c3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FSSXOQRTPQSCLE-AZKKKJBWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 530.62, ALogP 4.73, HBA 6, HBD 1, PSA 73.26, QED 0.38
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@H]2C
InChIKey: DTHJJJSMJUGSKT-INIZCTEOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 507.69, ALogP 4.86, HBA 8, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2ccccn2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: ZPZNSJNZTNTRLP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.6, ALogP 7, HBA 6, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): CN(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2cccnc2)n1.Cl
InChIKey: OHTBPAKFFJTPBA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.61, ALogP 3.69, HBA 6, HBD 1, PSA 103.7, QED 0.5
Compound (SMILES): O=C(C1CCCO1)N1CCN(CC(NCc2cccs2)c2ccc(F)cc2)CC1
InChIKey: NYVDYEQXJKXCIV-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.55, ALogP 3.04, HBA 5, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2ccncc2c1
InChIKey: SRJAZBBZOZMRBG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C1N/C(=N\c2ccc3oc(=O)ccc3c2)S/C1=C/c1ccc(Br)cc1
InChIKey: ISVNQARPXSBWBP-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.28, ALogP 4.45, HBA 5, HBD 1, PSA 71.67, QED 0.48
Compound (SMILES): Clc1ccc(Br)c(CN2CCN([C@@H]3CC[C@@]4(c5ccc6c(c5)OCO6)C[C@H]4C3)CC2)c1
InChIKey: VPVAKWMBXKRBMC-ZJCBTPCYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 receptor (unknown origin)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.87, ALogP 5.46, HBA 4, HBD 0, PSA 24.94, QED 0.55
Compound (SMILES): NC(=S)c1ccnc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)c1
InChIKey: GFBOYPJBWRYVCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.44, ALogP 3.39, HBA 4, HBD 2, PSA 64.07, QED 0.62
Compound (SMILES): C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccccc4OC)csc32)cc1
InChIKey: XKBNXUFRPJEMDV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.49, ALogP 5.46, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(C(=O)NCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: DYWNNYUWSRSZMS-APWZRJJASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 541.58, ALogP 3.49, HBA 7, HBD 1, PSA 96.25, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCCCc3ccccc3)nc2n1
InChIKey: UXVZAJJKPAZSJT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.65, ALogP 4.65, HBA 8, HBD 1, PSA 61.59, QED 0.3
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2F)[C@@H]1C1CCCCC1
InChIKey: VQNLJXWZGVRLBA-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Negative allosteric modulation of CCR2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.8, ALogP 4.18, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1OC
InChIKey: NVRMWMAVEOKNAX-FXVJXKIMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 810.81, ALogP 3.39, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): O=C1/N=C2\Nc3ccccc3N2CCCCCOc2ccccc2-c2cc1ccn2
InChIKey: HZCFGMWNKNGYOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origin) expressed in mouse BaF3 cells incubated for 4 hrs by Alphascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.47, ALogP 4.74, HBA 5, HBD 1, PSA 66.82, QED 0.59
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C(=O)N(C)C)c3)C(C)C)c2n1C
InChIKey: XYGJIXLFTLDWBZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 550.5, ALogP 6.64, HBA 6, HBD 1, PSA 62.63, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1OCC1CCOCC1
InChIKey: VDPNUILRGZIBBT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.49, ALogP 3.34, HBA 5, HBD 2, PSA 107.72, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: ZJJNIPMKRWWYGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): Cn1cc(-c2cc3c(cn2)[C@]2(CC3)NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: WPGMGBWETYWLPU-OFVILXPXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.49, ALogP 2.67, HBA 7, HBD 1, PSA 109.66, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1
InChIKey: GVGJCHPGYMIRFO-RYGJVYDSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 542.58, ALogP 5.32, HBA 7, HBD 1, PSA 84.42, QED 0.44
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)C4)cc3n2)cc1C#N.Cl.Cl
InChIKey: JVBNJKOUYQZHNE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 363.42, ALogP 2.43, HBA 7, HBD 1, PSA 88.81, QED 0.77