lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCC(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: NDPHGNKOWFIMBS-MJJPTHAISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 889.56, ALogP 8.53, HBA 8, HBD 3, PSA 136.03, QED 0.08
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc3[nH]nc(-c4ccoc4)c3c2)cc1
InChIKey: RTIUVYJRXSHOEU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.42, ALogP 4.14, HBA 4, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3cccc(C#N)c3)cc21
InChIKey: LXFZPWNEHTULGS-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.6, ALogP 3.62, HBA 6, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): CCc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QCAUJRLYYQYFCH-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.47, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): NC[C@@H]1C[C@@H]1c1cc(F)ccc1OCC1CC1
InChIKey: PEJDRJDQIFVYTC-JQWIXIFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 235.3, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C(Nc1nnc(C2CCOCC2)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: DFBKZNREYMWLFY-SMDDNHRTSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.26, HBA 6, HBD 1, PSA 80.24, QED 0.8
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)NCC2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: UVEZMPCACAEEPC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.56, ALogP 3.18, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CC(C)C(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: RDUXYXJTXPBBFL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.35, ALogP 2.83, HBA 5, HBD 4, PSA 106.44, QED 0.55
Compound (SMILES): Fc1ccc(CC2CCN(CCCc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: CFMYSYWCRNURNJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.47, ALogP 4.59, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): O=C1Cc2cc(OCc3ccc(F)cc3)ccc2C=C1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: BPSDIQLSSVWJQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.5, ALogP 4.75, HBA 3, HBD 2, PSA 71.19, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: NPCHLCRENQCWNN-YVLHZVERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.36, HBA 7, HBD 2, PSA 95.92, QED 0.71
Compound (SMILES): CCCSc1nc(Oc2cccc(CN[C@@H]3C[C@H]3c3ccccc3)c2Cl)c2nnn(Cc3ccccc3)c2n1
InChIKey: PKDIKPZCCRIPSZ-BJKOFHAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 201.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.12, ALogP 6.86, HBA 8, HBD 1, PSA 77.75, QED 0.14
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(-c4ccn[nH]4)cc4[nH]ncc34)cn2c1
InChIKey: IRXMAPFTZZPXMW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.4, ALogP 2.84, HBA 5, HBD 3, PSA 103.76, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)n2ccc3cc(O)c(O)cc32)ccc1O
InChIKey: MGIDLCDAJCIXEX-HWKANZROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's assay
Measurement: EC50 = 46760 nM (pChEMBL 4.329999923706055)
Descriptors: MW 325.32, ALogP 3.12, HBA 6, HBD 3, PSA 91.92, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3cc4c(cc23)OCO4)cc1F
InChIKey: KQDPFMKXJRHDAT-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.38, ALogP 5.82, HBA 5, HBD 2, PSA 81.71, QED 0.41
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1n[nH]c2ccccc12
InChIKey: FMIMXALAIBPPTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 431.46, ALogP 3.52, HBA 4, HBD 2, PSA 64.26, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4F)nn23)cc1OC
InChIKey: DDMKLRKPUUHDSP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.4, ALogP 3.5, HBA 7, HBD 2, PSA 115.05, QED 0.48
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: XSZBUAMQMYUQSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 447.33, ALogP 3.23, HBA 9, HBD 2, PSA 155, QED 0.35
Compound (SMILES): COc1ncc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIKey: REYDCSHMAJTDIG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.86, ALogP 4.15, HBA 6, HBD 2, PSA 91.06, QED 0.65
Compound (SMILES): Cn1cnc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: PIELNOLQJZOXMR-TXEJJXNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.44, ALogP 3.17, HBA 8, HBD 3, PSA 110.75, QED 0.58
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NC(COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C[C@@H](C)O[C@@H]1C)C2=O
InChIKey: IAJIIJBMBCZPSW-RKDXNWHRSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human HEK 293 STF cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 272.3, ALogP 2.57, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: WVDMNRIXHVDNLQ-GXSYQCEUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1003.32
Compound (SMILES): COc1cccc(-c2nc(Cc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: OYRRWNLBVJDOMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.32, ALogP 3.67, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(C34CC5CC(CC(C5)C3)C4)n2)CC1
InChIKey: AQRRNBAVEHEQPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.6, ALogP 5.03, HBA 4, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PYNRTYJUAIYHTF-GZPFUUSSSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.64, ALogP 5.91, HBA 6, HBD 4, PSA 122.03, QED 0.29
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: JAAQEHMAOLJNIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9074 nM (pChEMBL 5.039999961853027)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(-n2nc(N)c3ccccc32)c2cc[nH]c2n1
InChIKey: IJMVROOXJFUBPO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.51, ALogP 3.47, HBA 9, HBD 3, PSA 119.14, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(N3CCNC3=O)c2C)sc1C=O
InChIKey: ZJRJCWRBMHUFCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 343.41, ALogP 2.96, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@@H]1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1
InChIKey: PNEQDEPNUMZDMO-NRFANRHFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 537.57, ALogP 4.14, HBA 8, HBD 2, PSA 87.97, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: UFEBTJRSHCOXAH-GUYCJALGSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.39, ALogP 1.84, HBA 3, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: QJGILMHLEDGHMD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.85, ALogP 5.33, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: HVWTTXJDTWXPLV-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.84, ALogP 5.19, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): N#CN1CC2CCCC(Nc3ccc(C(F)(F)F)cc3)C2C1
InChIKey: MFPFLFVCQGAILH-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): CC(=O)c1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: SMVJCGSGGJQLCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 4.26, HBA 6, HBD 1, PSA 104.98, QED 0.48
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC[C@H](N)CC4)cnc3n2)c1Cl
InChIKey: ZLEYPUJZZGTSLW-NSHDSACASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 401.93, ALogP 3.12, HBA 8, HBD 2, PSA 106.84, QED 0.69
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCC(=O)NO)o2)cc1
InChIKey: SJVXQHLHSHMJCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 305.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.37, ALogP 2.45, HBA 5, HBD 3, PSA 104.46, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: CBJMSKAWTXTEJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.56, ALogP 6.91, HBA 6, HBD 1, PSA 65.9, QED 0.32
Compound (SMILES): C=CC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc3c(s2)OCCn2ncc(Br)c2-3)C1
InChIKey: ZHXMBFTVWKEROE-IFXJQAMLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.42, ALogP 4.35, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(C)cc34)C(=O)NC2=O)cc1
InChIKey: BSCOYFBDJNEPLA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 19860 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCOC3)nc21
InChIKey: OVWDQSXHSFPYLZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.39, ALogP 2.05, HBA 9, HBD 3, PSA 115.8, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Cl)nc21
InChIKey: HHNDILLYULJAKN-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.85, ALogP 3.1, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCn2cc(C(=O)O)nn2)c1
InChIKey: UIAZCLKUQJXKIH-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 492.51, ALogP 2.25, HBA 7, HBD 3, PSA 150, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cncc(CC(=O)Nc2ccc(-c3cccnc3)cc2)n1
InChIKey: FEEIDMKZEBZJIK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 383.43, ALogP 2.09, HBA 6, HBD 2, PSA 113.94, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(N3Cc4cc(OC)c5c(c4-c4c(cc(OC)c6c4OCO6)C3)OCO5)cc1)CC2
InChIKey: DPKJIZPNGZDURU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using luciferin-IPA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by luminometer assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 638.72, ALogP 5.97, HBA 10, HBD 0, PSA 80.32, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(-c3ccc4nc5c(c(N6CC[C@H](N)C6)c4c3)CCCCC5)ccn2)cc1.Cl
InChIKey: KGXBYXUMAMZVCP-BQAIUKQQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 556.74, ALogP 5.1, HBA 7, HBD 2, PSA 104.45, QED 0.32
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCOCC2)c1
InChIKey: KBVIDMFUZAMPRN-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 74240 nM (pChEMBL 4.130000114440918)
Descriptors: MW 438.57, ALogP 2.86, HBA 7, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): N[C@@H]1c2ncccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: LRTUALWIQZOTGB-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.55, ALogP 3.07, HBA 8, HBD 2, PSA 112.74, QED 0.48
Compound (SMILES): O=c1oc2cc(Br)ccc2cc1-c1ccc(Br)nn1
InChIKey: NQAVDCSOGJRXOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 10 mins by Amplex Red reagent and horseradish peroxidase based fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.01, ALogP 3.78, HBA 4, HBD 0, PSA 55.99, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C)n[nH]1
InChIKey: NHXVTGGWJAZMKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 523.94, ALogP 4.93, HBA 8, HBD 4, PSA 125.44, QED 0.24
Compound (SMILES): O=C(NCCc1ccc(C(=O)N2CCC2)cc1)c1nc(-c2ccc3cn[nH]c3c2)no1
InChIKey: BMBIWJBMKJGWGD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.44, ALogP 2.43, HBA 6, HBD 2, PSA 117.01, QED 0.5
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: LGWZSUMBRCSBJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.34, ALogP 5.45, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: MVFHRQWYCXYYMU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 6417 nM (pChEMBL 5.190000057220459)
Descriptors: MW 226.27, ALogP 3.37, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(O)C(O)C3O[C@@H]1OC[C@H](O)[C@@H](OC)[C@H]1O
InChIKey: OAQDGDLXZKERNI-BMEFKTLXSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 CD (564 to 1049 residues) (unknown origin) mediated nucleotide exchange in presence of BODIPY-FL-GDP by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.53, ALogP 0.01, HBA 12, HBD 6, PSA 192.44, QED 0.24
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(N2CCOCC2)n1
InChIKey: AYLVCUFENDVPDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.53, ALogP 1.39, HBA 9, HBD 1, PSA 111.05, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIKey: DTKSEMLROYEMQS-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.53, ALogP 6.36, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCCC2)cc1
InChIKey: BFCSAMMEIRZRTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 373.53, ALogP 1.78, HBA 5, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: MCOFPSLIHQZOPC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 691.64, ALogP 4.68, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@@H](OC)C2)s1
InChIKey: SQDAKMHIUBMPIM-KGLIPLIRSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)C(=O)NC1=O
InChIKey: SURRMLUEHMRCOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CC(C)Cn1cc(C(C)(C)NS(=O)(=O)C2CC2)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: UXGDTQCCYKWHHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.58, ALogP 6.3, HBA 3, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC3(CC3)C2)s1
InChIKey: OMVAWULELZYHTM-LLVKDONJSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 491.93, ALogP 4.06, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc2ccccc2c1
InChIKey: OTQZXBRMXDMSBJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.65, ALogP 3.52, HBA 9, HBD 3, PSA 155.39, QED 0.19
Compound (SMILES): Cc1nn2cc(C(=O)NCC3CC3)ccc2c1[C@H]1CCN(CC2(O)CCOCC2)C[C@@H]1C
InChIKey: GYFVLCNBSPHIJU-UWJYYQICSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.59, ALogP 2.75, HBA 6, HBD 2, PSA 79.1, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCNC2)c2ccccc12
InChIKey: AOAMSPIUGBXLIS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.59, ALogP 4.07, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cccc(O)c2)cn1
InChIKey: QWFPZVFOVXSWKV-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.67, ALogP 2.77, HBA 7, HBD 3, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cccc(Oc2ccnc(NC3CCN(C(=O)c4cc5cc(NS(C)(=O)=O)ccc5[nH]4)CC3)n2)c1
InChIKey: BORBLFDZGYGUCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.62, ALogP 4.15, HBA 7, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): CO[C@@]1(c2cc(C#N)cc(-c3cn([C@@H]4CC4(F)F)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: NXAXZSWHTKOAJC-IRLDBZIGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.45, ALogP 3.77, HBA 7, HBD 1, PSA 102.06, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: SOXNNGFGYDFPDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 632.04, ALogP 7.49, HBA 8, HBD 2, PSA 107.07, QED 0.16
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
InChIKey: ZNPYRXUPOTYKKV-IXLFXIALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His tagged human recombinant full length HDAC1 (1 to 482 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 192.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.6, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3cn[nH]c3n2)c1
InChIKey: KISSEQLOUGOYAX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.33, ALogP 2.46, HBA 7, HBD 7, PSA 210.65, QED 0.18
Compound (SMILES): NS(=O)(=O)NCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1C(F)(F)F
InChIKey: CKXBUVZWKYPJPV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.37, ALogP 1.9, HBA 4, HBD 3, PSA 117.94, QED 0.62
Compound (SMILES): COc1ccc(CCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1OC
InChIKey: KUPHSNGASWSZQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.56, ALogP 3.89, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: TXNKIJWAKQHKEU-KXRZXGJOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 473.62, ALogP 5.03, HBA 5, HBD 1, PSA 77.68, QED 0.45
Compound (SMILES): CCCCC1Nc2c(N)nc3ccsc3c2N1Cc1ccccc1CN
InChIKey: STQZOQMFJBZXRI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.52, ALogP 4.29, HBA 6, HBD 3, PSA 80.2, QED 0.61
Compound (SMILES): CCOC(=O)C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: ATQKAKJOWCTGSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.46, ALogP 4.29, HBA 8, HBD 1, PSA 120.92, QED 0.46
Compound (SMILES): C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2cc[nH]c(=O)c2)c1Cl
InChIKey: JEPORDLUNDCEIO-ZDUSSCGKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.92, ALogP 5.27, HBA 4, HBD 1, PSA 70.99, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)CC1
InChIKey: LAXLMJUUHGVERG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 1.94, HBA 8, HBD 3, PSA 150.2, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(F)c(CO)c3)cc12
InChIKey: QXSDNFDJBVZWQV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 362.41, ALogP 3.89, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccc(Cl)cc32)N1
InChIKey: RODVKHYTZDTILT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competitive binding assay
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H]1O
InChIKey: XECPAIJNBXCOBO-AJSXGEPRSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human seminal fluid alpha-L-iduronidase using 4-methylumbelliferyl-alpha-L-idosiduronic acid as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCOCC1
InChIKey: OCVZLYHIYOOTJW-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 625.73, ALogP 5.24, HBA 10, HBD 3, PSA 138.02, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1cc(Cl)ccc1OCCC)C2
InChIKey: BWAVSEBJPCVNJG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.99, ALogP 3.71, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)NCc4ccc(N5CCOCC5)cc4)nn23)cc1OC
InChIKey: TWLDBZDMRYTNDK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.53, ALogP 3.18, HBA 8, HBD 1, PSA 90.22, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)Cc3ccc(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)n[nH]1
InChIKey: KMGIORNAHJLAHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 215.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 897.95, ALogP 4.63, HBA 14, HBD 4, PSA 206.68, QED 0.13
Compound (SMILES): COc1cc(Cl)cc(C)c1C(C)(O)C1CC1
InChIKey: XQYQMWAHQCHGAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 240.73, ALogP 3.27, HBA 2, HBD 1, PSA 29.46, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c(F)cc(N3CCCC3)cc12
InChIKey: SIYAMNOPVQPBCD-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 233.25, ALogP 1.66, HBA 3, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCn4cc(CCCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: ZIUVTWBLWUJBEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 861.79, ALogP 4.82, HBA 12, HBD 4, PSA 213.61, QED 0.08
Compound (SMILES): O=C(NCC1CCCCC1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AGYMMFTVGLIEOR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 847.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.29, ALogP 3.92, HBA 6, HBD 4, PSA 124.67, QED 0.23
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1nnn2C
InChIKey: RFQRPIUQHQCPPY-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.4, ALogP 2.12, HBA 8, HBD 2, PSA 88.75, QED 0.51
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCCC3)o2)C1
InChIKey: DVOQAKDWCWDVBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 553.6, ALogP 3.76, HBA 8, HBD 1, PSA 113.15, QED 0.34
Compound (SMILES): FC(F)Oc1cc(-n2cc(Cn3ccnc3)nn2)ccc1Cl
InChIKey: PMWPKMYJPGCYEL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 325.71, ALogP 2.77, HBA 6, HBD 0, PSA 57.76, QED 0.72
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4I)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: AJJDUWPBKXQNRW-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 636.54, ALogP 5.05, HBA 8, HBD 1, PSA 75.52, QED 0.3
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1OCCO2
InChIKey: NWSFXJCITWVGMV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotometric analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 303.3, ALogP 2.46, HBA 6, HBD 2, PSA 99.78, QED 0.88
Compound (SMILES): C=CC(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: AAZQIXVGVZXCAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 245.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 376.46, ALogP 3.78, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): Cc1cc(-c2ccc3c(c2)n(Cc2ccccc2)c(=O)n3C)cn(C)c1=O
InChIKey: VJSGTLFZFRPYJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.43, ALogP 3.06, HBA 5, HBD 0, PSA 48.93, QED 0.56
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1
InChIKey: DEFDUBOFWGUALT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.81, ALogP 4.68, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NC(CO)(CO)CO)C1
InChIKey: UBLNDOJKLKLUTO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 583.08, ALogP 3.11, HBA 8, HBD 4, PSA 120.72, QED 0.29
Compound (SMILES): CCCCc1nc2c(N)nc3cc(-c4ccccc4)sc3c2n1Cc1ccc(CN)cc1
InChIKey: DSOYJHLLRNACQC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.6, ALogP 5.74, HBA 6, HBD 2, PSA 82.75, QED 0.34