lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: VBYWYOQHPOFTFE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.47, ALogP 5.58, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CCOc1c(I)cc(C(N)=O)cc1OC
InChIKey: ZYWAAIICYAOVPF-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human recombinant BPTF expressed in Escherichia coli BL21-Codonplus (DE3)-RIPL incubated for 30 mins by HTRF assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.11, ALogP 1.8, HBA 3, HBD 1, PSA 61.55, QED 0.86
Compound (SMILES): COc1ccc2[nH]c3ccncc3c2c1
InChIKey: JDDPTXUPKJEPTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.22, ALogP 2.72, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3cccc(Cl)c3)nc1-2
InChIKey: YBRAGOCJZWACFJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.69, ALogP 5.04, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(C3=CCNCC3)cc2[nH]1
InChIKey: AZVWLKRYUBZIRV-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 338.46, ALogP 2.27, HBA 3, HBD 4, PSA 68.95, QED 0.69
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCc3ccccc3)ccn2)n1
InChIKey: GTVODFJDPOLUNB-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 5688 nM (pChEMBL 5.25)
Descriptors: MW 293.33, ALogP 2.84, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CC(=O)c1ccccc1S(=O)(=O)c1c(C)c(C(=O)O)n(CCCOc2cc(C)c(Cl)c(C)c2)c1C
InChIKey: PREJIDHOJMIZMU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc[nH]c1)CC2
InChIKey: PMWYYXJYUKFILR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.82, ALogP 2.84, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cn1ncc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCCC6)ccn45)ncn3)cc2)n1
InChIKey: HSYNHAVSBXVMRU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 509.62, ALogP 4.06, HBA 10, HBD 1, PSA 98.29, QED 0.28
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]cnc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: LAZILMAWWFHXME-IBGZPJMESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 603.05, ALogP 4.75, HBA 4, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): N#Cc1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: PFZIGNKIRJQEOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 412.52, ALogP 1.87, HBA 6, HBD 4, PSA 122.96, QED 0.32
Compound (SMILES): N=C(NO)c1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
InChIKey: WEMGUFBETKXSRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in insect supersomes assessed as reduction in 10-hydroxymidazolam formation using midazolam as substrate measured after 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.4, ALogP 3.85, HBA 5, HBD 4, PSA 102.09, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(OCc3cccnc3)c2)cc1
InChIKey: KJJPRTJZDLYJSX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 547.62, ALogP 3.91, HBA 9, HBD 2, PSA 150.29, QED 0.28
Compound (SMILES): O=C(NC12CC(C1)C2)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1
InChIKey: RGCTUECVSKBGTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 353.38, ALogP 0.96, HBA 6, HBD 1, PSA 95.98, QED 0.65
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: ACURFUCICWUVNA-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.42, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: SCGAGDOYCCYSIA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 692.3, ALogP 7.03, HBA 7, HBD 2, PSA 89.86, QED 0.12
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(OCC3CC3)c2)c1
InChIKey: PKAZYBKUNREGPB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.34, ALogP 3.43, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: RBMOLIOJAWRTIV-HNNXBMFYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.37, ALogP 2.24, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: CGTSGBMUOHKCQF-SQBWXGGLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) using FITC-DGpYPEPA-NH2 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 969.9, ALogP -4.53, HBA 14, HBD 12, PSA 419.9, QED 0.04
Compound (SMILES): Cc1cc2c(c(-c3nn4ccnc4s3)c1)CCN(C)C2=O
InChIKey: VYVLRQCISXDGLE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 2.39, HBA 5, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccnc(C(F)(F)F)c2)ccn1
InChIKey: NSOHWNOCRLZBHG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.39, ALogP 3.88, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
InChIKey: ARDWVIIRTDNEHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in the presence of ATP incubated for 30 mins by Lance ultra assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.49, ALogP 3.19, HBA 8, HBD 4, PSA 147.63, QED 0.17
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2[nH]cc(F)c12
InChIKey: XDBZILIDBKGSJP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.53, ALogP 3.79, HBA 8, HBD 4, PSA 116.43, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: OBGUBJZQWKCXEQ-LEJLEWFMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.44, ALogP 4.2, HBA 4, HBD 1, PSA 70.71, QED 0.71
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: KJJUEXCVSDLJPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.47, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: PHYBXPXVBJFNTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 674.71, ALogP 2.83, HBA 11, HBD 1, PSA 134.9, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccccc2)cc1
InChIKey: SSRURWLLKPLYTE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.49, ALogP 5.09, HBA 4, HBD 2, PSA 60.99, QED 0.5
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C/C(=O)O
InChIKey: LMHIEGLNBRBZEI-JMCABQLHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.45, ALogP 4.93, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCCN(C)C)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: FOUSOODHCHKAHI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 546.48, ALogP 3.88, HBA 8, HBD 2, PSA 110.09, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3nnn[nH]3)n2)c(Cl)c1
InChIKey: JXWJRJVMSAILKN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.71, ALogP 3.51, HBA 5, HBD 1, PSA 76.58, QED 0.77
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCC(=O)N1CCCCC1)(C3)C2
InChIKey: RZFYSBLXARNZMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 2473.5 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.52, ALogP 3.64, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): NC(=O)C1CN(Cc2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIKey: ZCHFZAVYDPOUHQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.31, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: NDGVSZDTUKRHOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 2.5, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1
InChIKey: QDGIPUFIRKQGAV-MRXNPFEDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.5, ALogP 3.31, HBA 6, HBD 2, PSA 91.73, QED 0.6
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)C2(CC2)C(=O)N4)c1F
InChIKey: PWTLJMXEHHOIKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.38, ALogP 2.94, HBA 5, HBD 1, PSA 84, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)N2CCCCC2)ccc1OCc1ccccc1
InChIKey: WUWHOCHPKXNMMW-JLQMKUNGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 17080 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.56, ALogP 4.29, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): O=c1ccoc2cc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: XLLOVECPIRCHBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.07
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: LNJNLXUYTJCBRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.54, ALogP 3.87, HBA 6, HBD 2, PSA 100.96, QED 0.45
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NTRUJZKWRNXPGR-BAZBJWKESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2F)cc1
InChIKey: NUULVGSVMSNFQQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 458.54, ALogP 5.05, HBA 6, HBD 2, PSA 86.2, QED 0.4
Compound (SMILES): CC1(CCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: AKXPLUFJRRUGNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NCCCN)c2)ncc1C(F)(F)F
InChIKey: IAGHIICXJTYLBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.35, ALogP 2.31, HBA 8, HBD 4, PSA 124.57, QED 0.55
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(F)cc3)n2)CC1
InChIKey: ZGCJAVGYOSFLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 343.38, ALogP 3.88, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)cc5c4)n3)cc2oc1=O
InChIKey: RJNYFPMYDGJMLH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 496.53, ALogP 3.92, HBA 10, HBD 1, PSA 115.38, QED 0.29
Compound (SMILES): C=CC(=O)C[C@@H]1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VHODWDDAHBRXHH-WOJBJXKFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 552.66, ALogP 7.12, HBA 6, HBD 2, PSA 100.63, QED 0.23
Compound (SMILES): N#Cc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: QYMDHZGKKUEQRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 293.33, ALogP 1.81, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): CC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: KGERWLKZUWRILJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.13
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)[nH]2)c2ccccc2c1=O
InChIKey: HIZARHQUDAMZGG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.52, ALogP 6.02, HBA 7, HBD 2, PSA 105.56, QED 0.16
Compound (SMILES): Cc1cc2ncc(C(=O)NCc3ccc(CN4CCC4)cc3)cn2n1
InChIKey: GMGNUYYIYPRMEB-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.41, ALogP 2.17, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCC(C3)N4)n2)cn1
InChIKey: GXCJOUUUJPDSNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 624.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.39, ALogP 3.2, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): C[C@H](NC(=O)CCCc1cccs1)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: VZIPBVSJMKINRS-AAEUAGOBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.46, ALogP 1.45, HBA 6, HBD 2, PSA 103.87, QED 0.78
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CC[C@]2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CCN1CCc2c(-c3cccc(COc4cc(OCc5cccc(C#N)c5)c(CNCCNC(C)=O)cc4Cl)c3C)cccc21
InChIKey: GZFNJXWIACOQEC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 623.2, ALogP 6.95, HBA 6, HBD 2, PSA 86.62, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: PMONVFIUGORCAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.45, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C(=O)O)c1O)CCCC1=C/C(=C\C(C)(C)O)OC1=O
InChIKey: VFPRFCPQXQJWDW-IWHVMJOVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 416.47, ALogP 3.9, HBA 6, HBD 4, PSA 124.29, QED 0.37
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Cl
InChIKey: CSWQYVVDDCLMFV-IPJNOFJESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.93, ALogP 2.44, HBA 9, HBD 4, PSA 145.33, QED 0.36
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WYEUDIXCTGHYOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 659.69, ALogP 3.92, HBA 10, HBD 1, PSA 131.66, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: KHNOZPXPQLEAOL-VIFPVBQESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 4442 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.76, ALogP 4.1, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): COc1ccccc1C1(C(F)(F)F)CC(c2ccc(C)cc2)=C(C#N)C(=O)N1
InChIKey: XPRGTEYSSRUWND-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 386.37, ALogP 4.26, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2c(N3CCCCC3)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: CZCJLLKKSRUTOG-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.47, ALogP 5.39, HBA 4, HBD 2, PSA 73.49, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: NZDANPPRKVYGPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 480.63, ALogP 4.75, HBA 6, HBD 0, PSA 44.98, QED 0.41
Compound (SMILES): COc1ccc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIKey: RMMXFEOINBGWDF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: XGSRFZQGPZIOOI-OKXSXDJOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.93, ALogP 5.64, HBA 3, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: JTPJVCDUYVNGBC-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 31.87 nM (pChEMBL 7.5)
Descriptors: MW 630.64, ALogP 5.86, HBA 8, HBD 3, PSA 130.27, QED 0.18
Compound (SMILES): COc1cccc(CN2CCOc3ccc(-c4ccncc4)cc3C2=O)c1
InChIKey: SOPIUWYFSACUFW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCCc3cc(Cl)ccc32)cc1
InChIKey: MSMNNUIAFKAWCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 330.77, ALogP 3.05, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIKey: GJGSUFHIMBFZFP-BEDCNXSPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 532.6, ALogP 5.21, HBA 8, HBD 1, PSA 90.88, QED 0.33
Compound (SMILES): Cc1c[nH]c2nc(Nc3ccc4c(c3)CC(=O)N4)nc(NCc3cccnc3N(C)S(C)(=O)=O)c12
InChIKey: DVUHWTQSRAWHLX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.57, ALogP 2.91, HBA 8, HBD 4, PSA 145, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)c1ccccc1F
InChIKey: IHOKRAJFLHTEIZ-ADRQNKRLSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.46, ALogP 3.25, HBA 6, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BFESRXFYMDMQQS-SPGPMCDCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1663.96
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RGFGVLQJEABYNU-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CC(C)(C#N)NC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: KHIFMTPZHYQADO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.41, ALogP 2.75, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cccc(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: KFSXEQRHMMRKHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.4, ALogP 4.48, HBA 3, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): CC(C)C(C(=O)NC1CNC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: BSEVIKQIJFDTTM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.46, ALogP 3.16, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: OLYRSBPONAUNAI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.4, ALogP 4.56, HBA 5, HBD 2, PSA 88.39, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(F)c2)C3)CC1
InChIKey: ZLFOOHGZDVVTDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.58, ALogP 2.23, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)C(=O)C2Cc2ccccc2)c1
InChIKey: XVXBJQQYOPQEMX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.43, ALogP 4.6, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(NS(C)(=O)=O)c5)c4n3)cc2)CC1
InChIKey: MQMVBXQAIMTOTQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.67, ALogP 4.62, HBA 8, HBD 2, PSA 90.46, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CSCC2
InChIKey: QLGXVCQFVBEZFS-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 556.69, ALogP 6.2, HBA 9, HBD 1, PSA 117.21, QED 0.2
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)C1=C(N2)c2ccccc2C1=O
InChIKey: DQVDPHQDWHIDHC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.38, ALogP 3.99, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CNC(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1
InChIKey: RAVVCIMUJMDRMW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.73, ALogP 3.15, HBA 4, HBD 1, PSA 60.06, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: NTNGDXCIKJSCHZ-UGHVFFQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.55, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Cl)cc1Cl
InChIKey: YKPUGYXWOBGQLL-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.16, ALogP 4.67, HBA 5, HBD 0, PSA 82.33, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: HZVUCOMKFCQRBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.54, ALogP 3.97, HBA 7, HBD 1, PSA 86.63, QED 0.23
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: QPIHEOATRHIZAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 685.76, ALogP 3.8, HBA 11, HBD 2, PSA 146.93, QED 0.28
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(-c3c[nH]c4cc(F)ccc34)c2C)no1
InChIKey: FNWWPAXCHXZHER-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4.4, HBA 3, HBD 3, PSA 86.71, QED 0.5
Compound (SMILES): COc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: GXTQVCIYSBRTME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 426.89, ALogP 4.15, HBA 6, HBD 1, PSA 94.07, QED 0.48
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: GOPMMZDBLJJGFW-ILADFYAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 713.86, ALogP -1.07, HBA 10, HBD 7, PSA 256.93, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VRTKHRWCUDMOKP-GLMWGEBZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 2 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1216.52
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)sc2c1
InChIKey: HSWCABTYQVCNCT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.47, ALogP 8.05, HBA 6, HBD 1, PSA 79.46, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cccc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1
InChIKey: CPGRXUMFALEFAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 4.72, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCC(N)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: FJNABJTWQQVNLL-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.59, ALogP 3.03, HBA 5, HBD 2, PSA 57.42, QED 0.82
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCC4(CCc5ccccc54)CC3)c2)cc1
InChIKey: INEZQTGZUWAXJQ-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 493.65, ALogP 6.33, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WIENFCFFXQRCAI-JSPCEGANSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): N#CCNC(=O)c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: KPWIQYKEQLHJLN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.74, ALogP 4.19, HBA 3, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(COc3cccc(F)c3)nc21
InChIKey: XDLJFGFLWQWLPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.35, ALogP 2.84, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: ONGLJQBCXBRPTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.38, ALogP 3.92, HBA 6, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: OFQVUHPQGWFFND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.51, ALogP 4.21, HBA 7, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1
InChIKey: IPVXJXQGRYQEDV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.54, ALogP 3.82, HBA 7, HBD 3, PSA 95.07, QED 0.56
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(F)cn(C)c4c3)CC2)cc1
InChIKey: IGZQMYIYHSBUQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.48, ALogP 2.91, HBA 4, HBD 1, PSA 57.58, QED 0.68