lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccc(F)c(F)c3)nc21
InChIKey: UMKQKOITBWLXGX-AWEZNQCLSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.43, ALogP 2.96, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): C=CC(=O)N1CCCc2c(C(=O)NC3(c4ccc(Cl)cc4)COC3)cccc21
InChIKey: DIACVLBZKLIWKO-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.87, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccncc3)c(=O)c2cc1OC
InChIKey: CZSVERKJFUDQLN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.03, HBA 6, HBD 0, PSA 73.66, QED 0.68
Compound (SMILES): FCCOc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: FFKVAYWKBFXDBE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 347.19, ALogP 4.41, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1cc(C(=O)N(CC[C@@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-SIWPHUPXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to ACKR3 (unknown origin) by [125I] CXCL12 displacement assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(O)CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: QPIFRGXSPAYWIK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 460.54, ALogP 2.06, HBA 8, HBD 3, PSA 113.03, QED 0.39
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIKey: FWMMHSLVEULOGY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 533.65, ALogP 4.13, HBA 8, HBD 1, PSA 106.42, QED 0.34
Compound (SMILES): OCCN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2CS(=O)(=O)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: XRNMAHSRFHRCHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 536.51, ALogP 4.07, HBA 6, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2cc(F)cc(F)c2)cc1
InChIKey: OEPOTGZGSAVHFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: GTYBNRJMUXGTKC-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 2.67, HBA 8, HBD 3, PSA 127.1, QED 0.21
Compound (SMILES): C=CC(=O)N1CCN2Cc3ccc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIKey: LHSQCHFVANQYDB-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.85, ALogP 3.44, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(C)cc2)c2c(CC)noc2n1
InChIKey: MXXUQTPOFYOARO-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.38, ALogP 3.28, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): COc1cc(Cn2cnc3c(-c4ccc(F)cc4C)cc(Cn4ccn(C)c4=N)cc3c2=O)cc(OC)c1
InChIKey: XUJQZQBHCJAMSU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 513.57, ALogP 4.24, HBA 8, HBD 1, PSA 87.06, QED 0.35
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)n1C
InChIKey: IHUTWFPETSGVLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 433.55, ALogP 4.99, HBA 4, HBD 2, PSA 86.35, QED 0.44
Compound (SMILES): CCCCCSC1=CC(=O)c2cccc(O)c2C1=O
InChIKey: FYVZCSHXZYZBCN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 276.36, ALogP 3.58, HBA 4, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CCN(CCc3ccccc3)C2)C1
InChIKey: GHGAUFHDBTUXQH-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.38, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Br
InChIKey: QOFZOAAPSCNUAF-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.36, ALogP 3.8, HBA 7, HBD 4, PSA 127.53, QED 0.3
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N[C@H]3CCNC3)cc2)ncc1Cl
InChIKey: LNOYAIZYLDFKSB-KRWDZBQOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 484.93, ALogP 3.96, HBA 7, HBD 4, PSA 108.04, QED 0.38
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: MLPHUIGBOWNERV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 608.92, ALogP 6.29, HBA 7, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CTFYIRDIWNNKBH-JDRDEFSNSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1718.1
Compound (SMILES): O=C(CCCCNC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NO
InChIKey: UXLYSARCRVYHHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.25, ALogP 2.37, HBA 5, HBD 5, PSA 136.21, QED 0.26
Compound (SMILES): C[C@@H](CC(=O)NC[C@H](Cc1c(F)cc(O)cc1F)N(C)C)c1ccccc1
InChIKey: AHEXTVMYVWYFRM-HOCLYGCPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 376.45, ALogP 3.45, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1nc(-c2cc3n(c2)CCN(c2c(CC)cccc2CC)C3=O)c2cn[nH]c2n1
InChIKey: COCZXJATEPIVJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 631.74, ALogP 5.31, HBA 9, HBD 3, PSA 133.3, QED 0.19
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)c(F)c4)C3)ccc21
InChIKey: NTUYODZFLCXKHY-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 assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.42, ALogP 4.56, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): NC(=S)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: MWGFZZJNHCYAMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1150.2 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.31, ALogP 2.4, HBA 5, HBD 2, PSA 84.3, QED 0.77
Compound (SMILES): CC(=O)N1CCc2sccc2C1c1ccccn1
InChIKey: JHPUXUIZUWSOPH-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 23720 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.35, ALogP 2.64, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): C=CC(=O)N1CCN(Cc2cc(F)c(-c3c(O)cccc3Cl)c(F)c2)CC1
InChIKey: CALHVKBPWLNJNZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 7817 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.83, ALogP 3.82, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Cl)c(Br)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: ZVEYLZGIUZSTFB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.65, ALogP 3.51, HBA 6, HBD 2, PSA 120.9, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(NCc2cccc(C)c2)c2c(C)noc2n1
InChIKey: UMONWERNVMZBLJ-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 326.36, ALogP 3.02, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(F)c3)cc2c1
InChIKey: HEDHKYYJKBCGIL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.36, ALogP 3.81, HBA 4, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CC2CCC(=O)N2)c1
InChIKey: PUYHOSNPPJVYRW-QPPFVSFESA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 565.03, ALogP 1.02, HBA 8, HBD 4, PSA 163.67, QED 0.25
Compound (SMILES): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1
InChIKey: PVWYLODCEGLLQY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 477.47, ALogP 3.64, HBA 6, HBD 2, PSA 113.94, QED 0.54
Compound (SMILES): O=c1c2ccccc2sc2c([N+](=O)[O-])ccc(NC[C@@H]3CCCN4CCCC[C@H]34)c12
InChIKey: RDYSVJJDTRLPJR-MAUKXSAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.54, ALogP 5, HBA 6, HBD 1, PSA 75.48, QED 0.36
Compound (SMILES): CN(Cc1ccccc1F)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: OIQFBHIJWBNDKU-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 362.41, ALogP 3.89, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): COc1cc(-n2cc3c4c(c(C)cc(O)c4c2=O)C2=C(C3=O)[C@]34COC(=O)c5c(O)cc(C)c(c53)C(=O)[C@H]2[C@@H]4OC(C)=O)cc(OC)c1OC
InChIKey: AODSQZCFWKSWHI-DMSZPBELSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 679.63, ALogP 3.86, HBA 13, HBD 2, PSA 176.89, QED 0.29
Compound (SMILES): O=C(NO)c1noc(COc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIKey: KQRJAUFHDIXDOP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.74, ALogP 3.09, HBA 6, HBD 2, PSA 97.48, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)Nc4ccccc4Cl)nc3c2)cn1
InChIKey: JREZMINTZYJHNA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491, ALogP 5.34, HBA 6, HBD 1, PSA 83.48, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: VWZVEJMYVCEEJM-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 675.64, ALogP 5.69, HBA 9, HBD 2, PSA 106.83, QED 0.15
Compound (SMILES): C=CC(=O)N1CCC(CN2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: UTMOSTYNMSNZQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.57, ALogP 4.77, HBA 7, HBD 2, PSA 98.74, QED 0.38
Compound (SMILES): CS(=O)(=O)CCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIKey: COOGQEYUFOAUFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at 5-HT2B receptor (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.55, ALogP 2.62, HBA 7, HBD 1, PSA 93.93, QED 0.52
Compound (SMILES): CCCCCCc1c(OC)cc(=O)oc1C
InChIKey: DCGVJFGFGANTAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in HEK293T co-transfected with CS-II Luci vector incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 224.3, ALogP 3.08, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](Cl)(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
InChIKey: BTDSXDDPJSVQAE-BVNKNNPGSA-N
Target: Regulatory-associated protein of mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N122
Assay: Binding affinity to recombinant human Raptor and measured for 200 sec by SPR analysis
Measurement: Kd = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 681.13, ALogP 2.94, HBA 11, HBD 3, PSA 158.05, QED 0.23
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1
InChIKey: KTMJKDQZZJLZQQ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.44, ALogP 2.19, HBA 7, HBD 1, PSA 89.98, QED 0.49
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2c(F)cc(Cl)cc2F)n1
InChIKey: LDTNZBKHOOMMNR-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 437.84, ALogP 5.47, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccc(B(O)O)s2)cc1
InChIKey: ZNRDPMLJGJGDCG-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.41
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(CO)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: DTDSWZCNBJHUFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 577.05, ALogP 3.29, HBA 10, HBD 5, PSA 159.14, QED 0.18
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(C)c3ccc(cc13)Nc1nccc-2n1
InChIKey: PZANSMJLRWEKCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 461.53, ALogP 1.79, HBA 10, HBD 2, PSA 115.02, QED 0.41
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(OC(F)(F)F)c1
InChIKey: VUVAYIHMIXQULZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.39, ALogP 5.22, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NCc1ccccc1
InChIKey: FNNUTOMPJVUCOO-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 605.55, ALogP 5.65, HBA 3, HBD 2, PSA 112.51, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1C
InChIKey: AYUOYXSMRMPZFG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.57, ALogP 5.55, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: YABWHPOODAWVRU-RETQXLQUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-{[(5S)-5-(6-{6-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-3-hydroxypropanamido]hexanamido}hexanamido)-5-carbamoylpentyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1237.43
Compound (SMILES): COc1ccc(C(=O)Nc2c(-c3ccc(C)cc3)cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c2=O)cc1
InChIKey: SNRBFHXHCONKMF-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.55, ALogP 7, HBA 4, HBD 2, PSA 80.42, QED 0.23
Compound (SMILES): Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: YYSXUOHHBBMQMJ-QCDXTXTGSA-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 355.45, ALogP 2.68, HBA 7, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(CC#N)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: QQPBVNQJBQUORB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.53, ALogP 4.14, HBA 10, HBD 0, PSA 111.09, QED 0.28
Compound (SMILES): NC(=O)c1cccc(CNC(=O)c2ccc3nc(-c4ccc5cnccc5c4)n(C4CCCC4)c3c2)c1
InChIKey: KDAVHUIMGSUDCW-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.58, ALogP 5.4, HBA 5, HBD 2, PSA 102.9, QED 0.33
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: RAJMMVCDNQVLRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.36, ALogP 2.45, HBA 6, HBD 5, PSA 139.45, QED 0.29
Compound (SMILES): CCOc1cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: BRGKORMPNQTYBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 527.62, ALogP 7.02, HBA 7, HBD 0, PSA 80.02, QED 0.18
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC1CC1
InChIKey: SDZGTDYVNVGATD-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 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.18, ALogP 2.5, HBA 6, HBD 4, PSA 124.67, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nc1C(C)(C)O
InChIKey: GWMXFXJODPDSNG-UNLAWSRZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 433.53, ALogP 5.19, HBA 5, HBD 1, PSA 60.05, QED 0.48
Compound (SMILES): CCCN1CCN(c2ccc(C)c(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4C)c4ccccc34)c2)CC1
InChIKey: WCZLWYHDROABHC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.73, ALogP 6.04, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NC(=O)C(C)C)c2)c1
InChIKey: ZORMJDWIQIXVFF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.47, ALogP 2.99, HBA 4, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: ZMELGOOSPVFBKG-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: PVUGPXFOXSVCKN-DEOSSOPVSA-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 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.57, ALogP 4.21, HBA 8, HBD 1, PSA 100.91, QED 0.42
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCC(N)CC4)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: XNDDEFKKKCRACS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 588.52, ALogP 5.73, HBA 7, HBD 4, PSA 133.57, QED 0.21
Compound (SMILES): CCCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZJCSCXRIYYGOBN-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.44
Compound (SMILES): CCc1ccccc1-c1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GCKQEMFHEDJBIX-SANMLTNESA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.56, ALogP 5.12, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1)NO
InChIKey: ROZNVRBXTGCNQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.38, ALogP 1.43, HBA 6, HBD 6, PSA 165.31, QED 0.23
Compound (SMILES): COc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: UTEUBBDWRDGRCU-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.22, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(C4CC4)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: JHVITNRCHBRJOY-MRXNPFEDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.92, ALogP 4.32, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): O=C1NC(=S)N/C1=C\c1n[nH]c2ccccc12
InChIKey: XGFRTEROZFEHEV-UITAMQMPSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 244.28, ALogP 0.91, HBA 3, HBD 3, PSA 69.81, QED 0.51
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: UHOJQCHCZLRDGB-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 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.44, ALogP 3.82, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): C=CC(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIKey: LUGYIQUKLPWNJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 519, ALogP 5.77, HBA 5, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c2c1OCCO2
InChIKey: HAWCEZKXAFMUQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 548.5, ALogP 4.84, HBA 8, HBD 2, PSA 120.9, QED 0.32
Compound (SMILES): COc1cc(-c2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)ccc1OCCN1CCOCC1
InChIKey: RDMAUVMRUOGGPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.66, ALogP 5.39, HBA 8, HBD 3, PSA 126.77, QED 0.25
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4ccc(Cl)cn4)NC3=O)cc21)C(C)(C)C
InChIKey: SSNOKDFHBFRKFR-VERVWZFWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.92, ALogP 3.78, HBA 5, HBD 2, PSA 92.14, QED 0.67
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3ccc(/C=C/C(=O)NO)cc3)c12
InChIKey: WHTBXJPZTSEOCA-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.52, ALogP 4.96, HBA 8, HBD 4, PSA 138.19, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DNMFPELIPVINSJ-VQCLESMTSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1708.97
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCn4cc(CCCCCCCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: CSNPVEIUSQQSBW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 917.9, ALogP 6.38, HBA 12, HBD 4, PSA 213.61, QED 0.05
Compound (SMILES): O=c1[nH]cnc2c(Cl)cc(/C=C/c3ccccc3)cc12
InChIKey: SZTCGTFAMQLQFR-VOTSOKGWSA-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 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 282.73, ALogP 3.75, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3CCC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC4CCC4)cc3Cl)ncnc12
InChIKey: GTWFJIPYPJTXJV-UHFFFAOYSA-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) incubated for 60 min by HTRF assay
Measurement: IC50 = 105.18 nM (pChEMBL 6.980000019073486)
Descriptors: MW 915.92, ALogP 12.47, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-CXQPBAHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(-c3ccoc3)cc2O1
InChIKey: WNMPFLPIPYWIEW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 416.44, ALogP 4.54, HBA 7, HBD 2, PSA 116.41, QED 0.5
Compound (SMILES): COc1ccc(Oc2cn[nH]c2)nc1-c1cccc(OC(F)F)c1
InChIKey: LHKBSJPPIQWXSF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 3.87, HBA 5, HBD 1, PSA 69.26, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccs1)c1nnc(NC(=O)c2ccco2)s1
InChIKey: WHDVZUMGLAUVDB-VQHVLOKHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 328.38, ALogP 3.51, HBA 7, HBD 1, PSA 91.81, QED 0.74
Compound (SMILES): C#Cc1cnccn1
InChIKey: GLEJGPDNIJWWQH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 104.11, ALogP 0.46, HBA 2, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cc(Br)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: FLQZFIPSOPQSBJ-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 = 8578 nM (pChEMBL 5.070000171661377)
Descriptors: MW 587.31, ALogP 5.84, HBA 4, HBD 2, PSA 81.33, QED 0.31
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCC3CO)cc2)c2cc(Br)ccc2n1
InChIKey: CLEZQJNIXRLNCK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.33, ALogP 5.01, HBA 4, HBD 2, PSA 48.39, QED 0.63
Compound (SMILES): CN1CC(=O)NC(CCc2c(C(O)c3ccccc3N)[nH]c3ccccc23)C1=O
InChIKey: NQIZBNYDRHFXCI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 392.46, ALogP 1.72, HBA 4, HBD 4, PSA 111.45, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIKey: JRWVRTAVULXXIO-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 secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 485.61, ALogP 5.59, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: SVNSCQIKKAACJG-SBLJLSJOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha3beta4 (unknown origin) by electrophysiology assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1572.79
Compound (SMILES): COc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIKey: MVIZVCLJKSKIKB-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: BBFVKFSBGJRFML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.51, ALogP 4.62, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3c(=O)[nH]nc(N)c23)cc1
InChIKey: FMPFPBFKYAZTGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.51, ALogP 3.56, HBA 7, HBD 3, PSA 127.92, QED 0.39
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CN)cc1
InChIKey: ZJHWTGVDCZOXNQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.5, ALogP 3.45, HBA 6, HBD 3, PSA 111.85, QED 0.44