lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nc2cc([N+](=O)[O-])ccc2s1
InChIKey: KGMPZRJHVILPMZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 251.31, ALogP 3.42, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): CC(C)(O)[C@@H]1CC=C(C(=O)O)CC1
InChIKey: BFYWJELXORKNFO-MRVPVSSYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 184.24, ALogP 1.57, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cnc(-n2cccn2)nc1O
InChIKey: QAKRFBVXEOZHSZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 371.4, ALogP 2.96, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(OC(F)(F)F)nc4)nn3)cc2)CC1
InChIKey: JSUVAPSDLIBFIC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human autotaxin assessed as reduction in LPA production using LPC as substrate after 2 hrs by Rapidfire-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.5, ALogP 3.63, HBA 8, HBD 1, PSA 92.71, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN=[N+]=[N-])cc32)c1C
InChIKey: CYJLLGOOGFYAKL-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.56, ALogP 4.05, HBA 4, HBD 3, PSA 125.99, QED 0.22
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: IUJVWZRIKASHNS-MTCRFPMVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.98, ALogP 3.67, HBA 6, HBD 2, PSA 90.46, QED 0.5
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(-c2ccccc2)[nH]n1)CC3
InChIKey: NXOUVZRPQAICQD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.43, ALogP 3.77, HBA 3, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: WGXWUSMHARTGNE-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.64, ALogP 2.72, HBA 5, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1C(F)(F)F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZPKPARHMDCJCHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.39, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: RPPYLUQXXFDMHQ-FPVWXNGRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 4489.26
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIKey: RYTRXGFGSSHDBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.88, ALogP 5.36, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C/c1ccccc1[N+](=O)[O-]
InChIKey: RXKCUUNCTLIBGQ-GHXNOFRVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 300.7, ALogP 3.74, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccc(Cl)cc5)CC4)CC3)c2c1
InChIKey: KGXWUQVZRMSWNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.09, ALogP 3.36, HBA 5, HBD 1, PSA 72.12, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2cc(C(C)(C)C)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: ANYCXCQWHUHAKF-UKRRQHHQSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.48, ALogP 4.38, HBA 6, HBD 0, PSA 59.21, QED 0.65
Compound (SMILES): Oc1cc2nc3ccccc3nc2c2ccccc12
InChIKey: WZBDRAAGHRCRKM-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Binding affinity to MYC/MAX (unknown origin) by PCA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 246.27, ALogP 3.64, HBA 3, HBD 1, PSA 46.01, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: DNZAKRDQWRLVHH-NDIYSDBASA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.67, ALogP 1.24, HBA 11, HBD 5, PSA 143.37, QED 0.24
Compound (SMILES): CC(C(=O)O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: BFYGAHDGTOUGEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 771.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.88, ALogP 6.42, HBA 3, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIKey: XSMHUGITXBCHOK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 4.09, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: PIJDIDKYGUHLOR-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.42, ALogP 3.1, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cc(O)c(C(=O)O)cc2F)cc1
InChIKey: SELLKXQAKJSBIR-QGZVFWFLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 616.54, ALogP 5.04, HBA 5, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): O=c1cnn(CCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: NNXIXRXMZJKZEA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 315.29, ALogP -0.42, HBA 8, HBD 2, PSA 131.44, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: ICBLKSZMVCCKFR-YTCPBCGMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 723.59, ALogP 9.46, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)Nc1nnc(Br)s1
InChIKey: FTIMUAWCQKIPOY-XVNBXDOJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.08, ALogP 3.31, HBA 6, HBD 2, PSA 98.9, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: SSMAUZVLCFTJRR-FRDWDTKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP -0.76, HBA 9, HBD 6, PSA 157.94, QED 0.31
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2cc(OC)ccc2-c2nnn[nH]2)cc1
InChIKey: AEHRIJJMNGRGDR-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 468.56, ALogP 6.05, HBA 7, HBD 1, PSA 92.96, QED 0.28
Compound (SMILES): COC(=O)c1ccc(Cc2c(C)c3ccc(OCC(O)CN4CCC(C(N)=O)CC4)cc3oc2=O)cc1
InChIKey: CDIJFFFTQNJMDU-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 508.57, ALogP 2.42, HBA 8, HBD 2, PSA 132.3, QED 0.33
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MCWUVSVAZGHJEY-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 331.78, ALogP 3.63, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: ZGNYHIFMOOIDJG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 292.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CCCCCc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIKey: AXXSNGMVTLVGMK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.67, ALogP 7.17, HBA 6, HBD 1, PSA 77.52, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccc(O)cc3c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: RUCVOBRKSFLIFS-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 474.73, ALogP 7.26, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): COc1cc(C(=O)N2CC(C)(CCO)OC[C@H]2C)cc2nc(NCc3cc(Cl)ccn3)oc12
InChIKey: OHKCJVUJWANBND-PDNQZYNLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.95, ALogP 3.5, HBA 8, HBD 2, PSA 109.95, QED 0.54
Compound (SMILES): CCCCCCCCCCCCNS(=O)(=O)C(F)(F)F
InChIKey: FJZVSKDWYIYSQY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.42, ALogP 4.35, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: KKHGGXFIVHICQX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 218.26, ALogP 2.33, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): O=C(CCCOc1ccc(C(F)(F)F)cc1)Nc1cc2nc[nH]c(=O)c2cc1Oc1cccc(N2CCOCC2)c1
InChIKey: QDOFFPRPDYZUEK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 568.55, ALogP 5.37, HBA 7, HBD 2, PSA 105.78, QED 0.26
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCN)O2
InChIKey: LYRNFOXBTQIJSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 237.3, ALogP 1.83, HBA 4, HBD 2, PSA 64.71, QED 0.84
Compound (SMILES): CC(C)C1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-CWQZNGJJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): Cc1cc2cc(NCc3cccnc3N)ccc2[nH]1
InChIKey: WCUAXUIWLKXUDO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 3.07, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)cc1
InChIKey: AYUHHYUXPCKSKU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.48, ALogP 2.7, HBA 8, HBD 2, PSA 103.35, QED 0.69
Compound (SMILES): N=C(N)c1ccc2sc(/C=C/c3cc4ccc(C(=N)N)cc4o3)cc2c1
InChIKey: QFCFJVILMOWYTR-SNAWJCMRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 360.44, ALogP 4.39, HBA 4, HBD 4, PSA 112.88, QED 0.32
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(NS(C)(=O)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BSLKSHPQQRJYDC-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 580.15, ALogP 5.43, HBA 6, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(OCCN(C)C)c(F)c3)nc2n(C2CCCC2)c1=O
InChIKey: GBVXPZRKGCHAIL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 467.55, ALogP 4.24, HBA 8, HBD 1, PSA 89.35, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: NWAPJLWXJZKRKW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 3.55, HBA 6, HBD 3, PSA 117.07, QED 0.37
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)N(C)Cc1ccccc1
InChIKey: ZNUQUMKIWFPDCA-XVAYZXCPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 437.54, ALogP 3.55, HBA 5, HBD 1, PSA 82.97, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O
InChIKey: MJANBUAPJMXTOX-ASSMQQEDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 4463.41
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: DUMIQVFNFKFECP-XODNFHPESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.57, ALogP 3.48, HBA 10, HBD 5, PSA 171.78, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)ccn1
InChIKey: ZSYWREGRUAINOE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.43, ALogP 3.02, HBA 6, HBD 2, PSA 118.28, QED 0.65
Compound (SMILES): Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)n(C)c2c1
InChIKey: RNUASCVSURVZOA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.76, ALogP 4.72, HBA 3, HBD 2, PSA 54.26, QED 0.73
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(N5CCC[C@@H](N)C5)c4c3)c2c1.Cl
InChIKey: OWPVQRHXNGZRDY-XFULWGLBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 3.2, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): O=c1[nH]ccc2c1ccn2Cc1ccccc1
InChIKey: VFDCHRWQDACBOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to folded P-loop conformation of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.38, HBA 2, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1c1ccccc1C
InChIKey: PEGPVTBAMDVJHL-NQMSZFHHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 420.46, ALogP 5.61, HBA 4, HBD 1, PSA 52.9, QED 0.65
Compound (SMILES): O=S(=O)(Oc1cccc(F)n1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: GHCYSQXRBFKRLP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 455.46, ALogP 3.49, HBA 7, HBD 2, PSA 105.95, QED 0.45
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIKey: UIHDOYWEDATPEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 730.95, ALogP 7.12, HBA 9, HBD 1, PSA 81.86, QED 0.1
Compound (SMILES): Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HAYJMJNOLJZBNW-NVQRDWNXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.38, ALogP 0.7, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccc(N2CCOCC2)cc1
InChIKey: YPAVLWBTTZJTKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 404.45, ALogP 4.07, HBA 6, HBD 0, PSA 52.41, QED 0.51
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CCc1ccc(Cl)cc1)N2C(=O)CCl
InChIKey: VCYBPMFRTHNZMR-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 380.28, ALogP 2.81, HBA 5, HBD 2, PSA 98.13, QED 0.8
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIKey: RTUUWGNYWYQPCL-PVDTTYOVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.71, ALogP 1.11, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CN1CCN(Cc2nn(-c3ccccc3Cl)c3c2CCS(=O)(=O)O3)CC1
InChIKey: CIZDFWVDSDUZHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.9, ALogP 1.54, HBA 7, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2F)C1
InChIKey: POAUPBITMOGOTG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3R
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.47, ALogP 3.77, HBA 4, HBD 0, PSA 39.5, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIKey: KWOOYTIEVXKZNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 431.5, ALogP 6.02, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2ccccc2F)o1
InChIKey: XVIRRGFJCLIGRF-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 301.35, ALogP 3.47, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: UJQZNEXZUWTPNG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.66, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.18
Compound (SMILES): C#Cc1nc(Nc2ccc(CC(=O)N(C)C)cc2)nc2[nH]cnc12
InChIKey: NJYWEFCVBJNUOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 320.36, ALogP 1.71, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCOCC3)cc2)cnn1-c1ccccc1
InChIKey: SHPDQLJRQYHHLZ-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.71, ALogP 3.7, HBA 7, HBD 3, PSA 131.58, QED 0.34
Compound (SMILES): CC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: VLRNVSCGMBELQB-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 403.41, ALogP 4.01, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
InChIKey: NLGBELQKKLLKJT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.45, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CC(C)c3n[nH]c(=O)o3)c2c1
InChIKey: GBOOIIBKKNHSDD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 273.29, ALogP 2.2, HBA 4, HBD 2, PSA 83.91, QED 0.76
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(CC3CCCCC3)nc21
InChIKey: RQVVNYVXJNOLSY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.94, ALogP 5.01, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIKey: YTUINWBJGLGJFD-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 543.6, ALogP 3.82, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIKey: CLHZKZYRISNUNI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 524.94, ALogP 4.83, HBA 9, HBD 1, PSA 106.79, QED 0.28
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCOCC2)cc1
InChIKey: RLTYXXJJSUBYTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.47, ALogP 3.62, HBA 6, HBD 0, PSA 56.07, QED 0.54
Compound (SMILES): CN1C(=O)COc2cc(Nc3ccc4ncn(CC5CC5)c4n3)cnc21
InChIKey: ZFGPYZHZJZECAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cc(F)cc(F)c3)cn2)cn1
InChIKey: ROOGMAGZWKFKAL-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.43, ALogP 2.83, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(F)c2ccccc12)C(N)=O
InChIKey: REBJXIOWQZYKRW-HJOGWXRNSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 584.7, ALogP 0.36, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: OYHWPCWEASFHEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 9417 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.81, ALogP 2.49, HBA 5, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3ccccc3C2=O)cc1F
InChIKey: KCJGZNLKSSJQQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Nc1ccc(-c2cc(Cl)c(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c(Cl)c2)cn1
InChIKey: UDQMGXXVWMXGMA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.23, ALogP 6.2, HBA 3, HBD 2, PSA 67.59, QED 0.4
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: MWMOJJSQSBMBFB-DMVWFOPNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 586.24, ALogP 2.68, HBA 10, HBD 5, PSA 189.15, QED 0.18
Compound (SMILES): O=CN(O)CCn1ccc2nc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: TYHBREZEZFSMDQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.12, HBA 6, HBD 1, PSA 70.83, QED 0.29
Compound (SMILES): Cn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: BOVBITJMPBRCQS-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: ZGXDOCWAMQSSJD-CJAGVSOLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2694.96
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: REZVZLBPNQLVJX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1[N+](=O)[O-]
InChIKey: QITOLNUGQPOLDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.53, ALogP 3.47, HBA 11, HBD 2, PSA 125.76, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC.Cl
InChIKey: KMKKFZCVBRAWNX-GSAMTNRBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity Biochemical interaction ([125I]-endothelin-1 saturation binding assay) EUB0000289bCl EDNRA
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)c(Cl)cnc3[nH]2)C1
InChIKey: PYSIGEMOEBWQDY-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.96, ALogP 3.01, HBA 6, HBD 2, PSA 108.28, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: HRHHBYMFSQGBEX-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CCCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: MXMAOHXJGJAJBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.46, ALogP 3.39, HBA 6, HBD 2, PSA 95.78, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(Nc2ncc(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIKey: JJLUUSYEHIJZTG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.33, ALogP 4.76, HBA 6, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(N)=O
InChIKey: JFHXANBHUGGDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 781.89, ALogP 0.44, HBA 13, HBD 5, PSA 247.32, QED 0.09
Compound (SMILES): C[C@H]1C[C@H](Oc2nc3sc(-c4ncc(-c5nnn(C)n5)c5cc[nH]c45)nc3s2)CCN1.Cl
InChIKey: PGDUABKDXVSWCN-BAUSSPIASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by MSD assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 453.56, ALogP 3.01, HBA 11, HBD 2, PSA 119.32, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(C)(C)O)cn2)c1OC
InChIKey: YICKYLBZLUTENS-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 476.54, ALogP 3.23, HBA 8, HBD 4, PSA 138.36, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1
InChIKey: KMRZDPSVUHODBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.41, ALogP 3.89, HBA 4, HBD 3, PSA 91.42, QED 0.36
Compound (SMILES): CC(C)C(CC1NC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: XWSUCTUAXJUZLT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.45, ALogP 3.67, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): c1ccc(CCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: RNWDPZQOSZEAIC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 3125.4 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 5.49, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: DZWRLBNTLUTMTM-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 7.58, HBA 4, HBD 1, PSA 37.81, QED 0.32