lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)ccc23)C1=O
InChIKey: SYOBWZRHAYMCEN-UHFFFAOYSA-O
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with ALK-Luc incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 558.59, ALogP 1.51, HBA 11, HBD 2, PSA 154.11, QED 0.31
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(F)cc3)ncc12
InChIKey: KFVCDLMILPDWOY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.37, ALogP 2.13, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: AJMLNNUPHKCZGE-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2nc3c(n2C)CCN(C[C@H](C)O)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
InChIKey: SGKGJQGTKWGUSZ-IBGZPJMESA-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 24 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 631.18, ALogP 4.01, HBA 9, HBD 3, PSA 120.55, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2nncc2-c2cccc(N)c2)[C@H]1NC(C)=O
InChIKey: HWPXVGUVMWUOHA-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus H3N2 (A/Moscow/10/99) neuraminidase using MUNANA as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.51, ALogP 2.56, HBA 7, HBD 3, PSA 132.36, QED 0.55
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@H]2Nc1ccc2[nH]nc(-c3ccoc3)c2c1
InChIKey: ZFQMYMSXKAFCRD-LJQANCHMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.39, ALogP 4.79, HBA 4, HBD 2, PSA 77.64, QED 0.56
Compound (SMILES): Cn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
InChIKey: LBSPLTAVJDMKOH-UHFFFAOYSA-M
Target: Interleukin enhancer-binding factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12906
Assay: Binding affinity to ILF3 (unknown origin) assessed as dissociation constant at upto 1 uM by SPR method
Measurement: Kd = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 277.3, ALogP 1.78, HBA 3, HBD 0, PSA 42.95, QED 0.46
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: OJEVXJSJYBCDSR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.28, ALogP 2.58, HBA 3, HBD 2, PSA 74.43, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: ZJXXZRXBLWTHOF-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.39, ALogP 3.06, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): Cn1cc(C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)cn1
InChIKey: YMHWEHXWQSFXDU-XUZZJYLKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.97, ALogP 3.2, HBA 7, HBD 2, PSA 92.51, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 305.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): Cl.Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1
InChIKey: YSVUQCJPIJGWKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.61, ALogP 4.8, HBA 9, HBD 3, PSA 90.89, QED 0.36
Compound (SMILES): CCCCOc1ccc2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: KUSFBZDMUXYNHM-NVMNQCDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.89, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)NCc1ccccc1)C3
InChIKey: PTEGZQJJABJPMN-OSPHWJPCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.03, ALogP 4.51, HBA 6, HBD 2, PSA 71.84, QED 0.44
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1C3
InChIKey: MPOWCEOMANJKJZ-VABKMULXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.54, ALogP 3.76, HBA 3, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)ccc1O
InChIKey: VLKIUHVHDBFRAA-SNAWJCMRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 31950 nM (pChEMBL 4.5)
Descriptors: MW 334.76, ALogP 3.66, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): OCCSc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HTBWDSVPTPULQG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.4, ALogP 2.4, HBA 7, HBD 2, PSA 87.58, QED 0.4
Compound (SMILES): Cc1cc(O)ccc1C[C@@H](CNC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)N(C)C
InChIKey: JYYYIRBLSXSARS-RRPUWOKSSA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 366.51, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)ncc1C(F)(F)F
InChIKey: NUXMHOXYCNMXPP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 51.62 nM (pChEMBL 7.289999961853027)
Descriptors: MW 506.55, ALogP 4.14, HBA 7, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: HDBSKWPPIUCEFW-VWLOTQADSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.54, ALogP 4.87, HBA 8, HBD 3, PSA 154.61, QED 0.13
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(CC(C)(C)O)c3ccc(cc13)Nc1nccc-2n1
InChIKey: UHQRSCYXQFMZIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length recombinant human SYK
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 519.61, ALogP 2.03, HBA 11, HBD 3, PSA 135.25, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC#N)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BEBSSTCQZAFVJZ-PFHKOEEOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 398.38, ALogP -1.33, HBA 11, HBD 4, PSA 177.13, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: SFOMHAXOBRLRFH-CYBMUJFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): [Br-].[Br-].c1cc2c(N3CCCCCC3)nc[n+](Cc3ccc(SSc4ccc(C[n+]5cnc(N6CCCCCC6)c6ccsc65)cc4)cc3)c2s1
InChIKey: HGGPEOWHPBUZKN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 711.06, ALogP 9.14, HBA 8, HBD 0, PSA 40.02, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4C)ccc3[nH]1)CC2
InChIKey: OIIQKTKEHHNEMF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.52, ALogP 5.36, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): O=C(CNc1cccc(-c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c1)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IYFKRANQUJUTKF-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant alpha-synuclein preformed fibrils (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 10 min by spectrophotometry based fluorescence polarization analysis
Measurement: Kd = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 767.8, ALogP 2.56, HBA 13, HBD 5, PSA 211.54, QED 0.07
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)C1CCCN(C(=O)c2cccc(-c3ccccc3)c2)C1
InChIKey: MAZKIXGTELHBSN-WUBHUQEYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1 incubated for 15 mins by ELISA method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.59, ALogP 3.54, HBA 6, HBD 1, PSA 93.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1
InChIKey: FZQBXIOLUHUCIQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCC(=O)N3C)n1
InChIKey: MSLPRHWRWPQZEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.44, ALogP 3.22, HBA 6, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: WMHUWUAKBAJPTM-RZLSGREXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.47, ALogP 0.81, HBA 6, HBD 3, PSA 122.83, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccccc4)nc32)cc1
InChIKey: CYZBSYGRYDIQEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O
InChIKey: OARGKFGHNLEIQR-CPMKIQJPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.52, ALogP -2.54, HBA 13, HBD 7, PSA 190.78, QED 0.23
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(F)c3c(=O)[nH]2)c1
InChIKey: QBUYPZPKOMANHQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.31, ALogP 2.14, HBA 4, HBD 2, PSA 84.08, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccccc1)n2CCC(C)C
InChIKey: LZKBTCQYBSXKFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.53, ALogP 5.16, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccncc1
InChIKey: YPBYUORMVUNGBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.2
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccccc3F)CC2)cc1O
InChIKey: XZSHJNQNSDWSDF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 92.72 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.39, ALogP 1.76, HBA 5, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(OCCN5CCOCC5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KYDMOXUFTHOHLP-NBCVKUGOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.6, ALogP 0.38, HBA 13, HBD 4, PSA 175.04, QED 0.23
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4c(c3)OCCO4)c2)cc1
InChIKey: WNWYUJGUYDBDSB-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.47, ALogP 4.46, HBA 4, HBD 2, PSA 84.86, QED 0.57
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(C)cc2c(=O)n1-c1ccccc1
InChIKey: BKVZSAPZJANGBP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 473.55, ALogP 4.6, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): CNc1cc(Nc2cccn([C@H]3CCCOC3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: XEMJIVRAXNWOMV-ZVZYQTTQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.53, ALogP 1.93, HBA 10, HBD 3, PSA 123.81, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: HKIYWRXVYTYEKH-JTNSDRKUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1443.79
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4nn(CCN)cc4c3)ccc2[nH]1
InChIKey: JPYLGGZXGLMMIU-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 417.52, ALogP 3.11, HBA 6, HBD 3, PSA 104.86, QED 0.45
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccn4)n3)cc2)o1
InChIKey: VIMJAZMQMKQRKG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)c(Cl)c(F)c1)CC2
InChIKey: LKXGNZBPBSYINC-SOISORPOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 355.75, ALogP 3.11, HBA 4, HBD 0, PSA 39.82, QED 0.78
Compound (SMILES): Cc1cc(-c2nnc3sc(-c4ccccc4Br)nn23)[nH]n1
InChIKey: XSTHTUXWDAZIDE-UHFFFAOYSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.23, ALogP 3.31, HBA 6, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ncccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: QIBVQQCVCSBHLA-IBGZPJMESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cc1ccc(OCCO)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIKey: LORLXKRNJGLBJF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in 1321N1 cells by FLIPR assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 406.36, ALogP 2.53, HBA 7, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cnc2c1NCCO2
InChIKey: YUBBHXJAFNAZNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.59, ALogP 5.36, HBA 7, HBD 2, PSA 75.2, QED 0.42
Compound (SMILES): CC[C@@H](C)CNCC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1
InChIKey: AEENEMOEBJOKGN-UZLBHIALSA-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 386.56, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: OKDPQSIONYDPGB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): CCc1c(C(N=[N+]=[N-])c2ccc(C)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: GOCZBWKIZDMCQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.46, ALogP 4.54, HBA 4, HBD 1, PSA 94.51, QED 0.27
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1Cl
InChIKey: GQLSXDIMUUCALG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.7, ALogP 2.89, HBA 4, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2nccs2)cc1NC(=O)c1csc2ccccc12
InChIKey: DXZOQSJZEIAGHE-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 499.62, ALogP 5.99, HBA 7, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)c(C(F)(F)F)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: MZXKKPKBNNSKNC-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.57, ALogP 7.7, HBA 5, HBD 2, PSA 84.58, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1nc(CC(=O)Nc2ccc(-c3ccccc3)cc2)cs1
InChIKey: QKOYMUNUOATQLF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.49, ALogP 3.36, HBA 5, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CN(C)C4)cc12
InChIKey: SPRWPVWJJFDDRK-SFHVURJKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 378.87, ALogP 3.82, HBA 5, HBD 1, PSA 62.63, QED 0.58
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: WIROCRGPRFGGFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal 6His-tagged BRD4 BD2 (351 to 457 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells using biotinylated H4 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.5, ALogP 2.88, HBA 5, HBD 1, PSA 74.65, QED 0.73
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2CN2CCCC[C@H]2C(=O)O)c1
InChIKey: BUXBNOXGCJZYFQ-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of His-tagged PD-1 (unknown origin)/hFc-tagged PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 646.97, ALogP 7.63, HBA 6, HBD 1, PSA 95.68, QED 0.19
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(F)c2F)n2cnnc2)cc1
InChIKey: QXFZFXUQHGMPFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7.096 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.37, ALogP 1.48, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3scnc3c2)n1
InChIKey: WFHFOKYUKSODFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 270.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.42, ALogP 3.41, HBA 7, HBD 2, PSA 95.64, QED 0.51
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2cccs2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: WWNKMQPANFUXEO-YGRIRRHQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.91, ALogP -0.09, HBA 12, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): Cc1c(-c2cncnc2)cccc1[C@@H](C)Nc1nnc(C)c2cc3c(cc12)n(C)c(=O)n3C
InChIKey: HVKFCODCYYHTIC-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 4.07, HBA 8, HBD 1, PSA 90.52, QED 0.45
Compound (SMILES): COc1cccc(/C=C/[N+](=O)[O-])c1OC
InChIKey: OFJZSDMKKDTNHZ-VOTSOKGWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant Full-length human PRMT1 by HTS assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.2, ALogP 1.95, HBA 4, HBD 0, PSA 61.6, QED 0.56
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(CCOCC2)C1
InChIKey: TYMSKSNLGFNJEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.49, ALogP 4.37, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: DIFFARQELRVVEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.51, ALogP 5.86, HBA 2, HBD 2, PSA 44.37, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: GOXBYIISDOVZAM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: DFZUUTZHVCYKTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 521.6, ALogP 4.3, HBA 10, HBD 4, PSA 126.83, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: VRHPNFVUCFIDGA-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 324.38, ALogP 4.08, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCC(c1ccccc1)c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: JOGPEYHUJOPFCS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.33, ALogP 2.58, HBA 5, HBD 4, PSA 106.44, QED 0.56
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4ccnc4)c4ccccc4n3)CC2)cc1
InChIKey: QUXRRYSRXWYLPU-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 15 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.56, ALogP 3.97, HBA 6, HBD 1, PSA 93.01, QED 0.48
Compound (SMILES): Cc1ccn2ncc(C(=O)Nc3cc(Br)ccc3F)c2n1
InChIKey: LLYUPJPRMKOANU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.16, ALogP 3.19, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): O=C(O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: SVPFUVRYKVISSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 284.31, ALogP 3.09, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCCC1
InChIKey: OGFJVOABIJWRAH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 21540 nM (pChEMBL 4.670000076293945)
Descriptors: MW 506.03, ALogP 2.85, HBA 7, HBD 5, PSA 131.51, QED 0.23
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1cccnc1
InChIKey: CLJYDGINVJZBJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.31, ALogP 1.68, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccccc23)C(=O)NC1=O
InChIKey: IWJULGRGRPPYET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 18990 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.48, ALogP 3.5, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N[C@H]1CCc2cccc(F)c21)C3
InChIKey: DPTMRTMPQOXICD-JTSKRJEESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 558.08, ALogP 5.79, HBA 6, HBD 1, PSA 72.17, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)C[C@@H](N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: NDHJABNMYOMGPH-SANMLTNESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.13, ALogP 5.61, HBA 6, HBD 1, PSA 98.08, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ccccc34)cc2)s1
InChIKey: JQGPGULICCQCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 365.48, ALogP 4.88, HBA 3, HBD 1, PSA 60.16, QED 0.56
Compound (SMILES): CCc1cnn2c1-c1cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc1OCC2.Cl
InChIKey: UIHRATHFCVVGQA-WRRDZZDISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.53, ALogP 3.72, HBA 6, HBD 2, PSA 68.18, QED 0.63
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CC(OCc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)n2)c(F)c1
InChIKey: FZQBGMVSFBYYGR-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 543.56, ALogP 3.91, HBA 9, HBD 1, PSA 122.73, QED 0.32
Compound (SMILES): Cc1cnc(N2CCN3CCCC3C2)nc1Oc1ccc(-n2ccnc2)cc1
InChIKey: QSWKZVPVYJESGA-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Activation of OGG1 (unknown origin) by fluorescence-based assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.46, ALogP 3.05, HBA 7, HBD 0, PSA 59.31, QED 0.7
Compound (SMILES): COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)c(OC)c3)CC23CC3)c1
InChIKey: CYLGYDMBDBKVTP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 404.47, ALogP 4.07, HBA 4, HBD 1, PSA 70.69, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: DYCGUJMPXZQUMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.7, ALogP 5.43, HBA 9, HBD 2, PSA 105.04, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: HECNGWNECSETNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5419 nM (pChEMBL 5.269999980926514)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OVVHFDIQCYTOAS-MLPAPPSSSA-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 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=S)[nH]c2ccccc21
InChIKey: XMFFAOCVQTVMCX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.38, ALogP 3.35, HBA 4, HBD 2, PSA 59.05, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N3CCNCC3)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: JAPBEEIRWALUFE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.34, ALogP 3.71, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: OYYZPPIXTKXUOI-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.47, ALogP 6.52, HBA 5, HBD 2, PSA 104.22, QED 0.23
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: DBVKEPBNONKTOI-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 524.54, ALogP 3.13, HBA 10, HBD 2, PSA 161.28, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CMYORFAIGQYXOW-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1655.93
Compound (SMILES): OCC(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: QWDAGHQOEYXWTO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.38, ALogP 3.56, HBA 9, HBD 5, PSA 128.11, QED 0.3
Compound (SMILES): Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: ZRUGEXRLZMXLCM-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccc(Cl)cc1)CCOC2)c1cccc(C(F)(F)F)c1Cl
InChIKey: ULFBPBHHJDTHRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 529.37, ALogP 6.33, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: URMXRLJASTYCLE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.41, ALogP 2.73, HBA 8, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: SBYUTIVVJPVTAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 508.66, ALogP 4.41, HBA 6, HBD 2, PSA 70.83, QED 0.35