lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2cc(Cn3cc(C(=O)N[C@H]4C[C@@H](c5cc(Cl)ccc5C#N)C4)cn3)ccc2C2(CC2)C1
InChIKey: HCNUMVXIIILRLH-RZJSWYKGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 486.02, ALogP 4.61, HBA 5, HBD 1, PSA 73.95, QED 0.57
Compound (SMILES): CC1(NC(=O)c2nn3ccc(Oc4ncc(Cl)cc4OCC(F)(F)F)cc3c2Cl)CS(=O)(=O)C1
InChIKey: KKJRYIPYNOPJAX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.32, ALogP 3.69, HBA 8, HBD 1, PSA 111.89, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c2c(N)noc2n1
InChIKey: OKWBTKDHOHOOCN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 404.39, ALogP 4.33, HBA 7, HBD 3, PSA 149.21, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 4289.06
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccncn4)ncc32)cc1
InChIKey: JOZQPVMPYDLREN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.91, ALogP 4.48, HBA 6, HBD 1, PSA 96.49, QED 0.42
Compound (SMILES): C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: ZELUXPWDPVXUEI-MSOLQXFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 330.47, ALogP 4.82, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccccc2)cc1Cl
InChIKey: HAEJYEVGEBQLON-MZJWZYIUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 8939 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.03, ALogP 4.59, HBA 6, HBD 2, PSA 114.51, QED 0.21
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccc(NCCO)cn2)CC2CC2)cc1
InChIKey: DDCRYYSTFSJEOG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.62, ALogP 3.36, HBA 6, HBD 2, PSA 102.84, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Cc2c(-c3ccc(F)cc3)nc3ccc(C)cn23)c1
InChIKey: KHTZEAJNYHCQNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.43, ALogP 4.94, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)nc1
InChIKey: KKHJALZMMLPLIV-ATIYNZHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.49, ALogP 4.65, HBA 5, HBD 1, PSA 54.82, QED 0.54
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C5CC5)cn4n3)n2)C[C@@H]1F
InChIKey: LPZJHNKMOLJOSW-PZJWPPBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 511.6, ALogP 3.97, HBA 10, HBD 1, PSA 90.97, QED 0.53
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: ZLTHVVSEYIIUNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): O=C(O)CCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: QXYQALZOIYWUJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC3(C4)OCCO3)CC2)c1C
InChIKey: CNUHCGCEAQKGMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.99, ALogP 3.71, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(Cl)c2)cc1)NC1CC1
InChIKey: XSMRNXIWRYIUHF-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.94, ALogP 5.98, HBA 5, HBD 3, PSA 109, QED 0.27
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCO6)CC4)n3-2)OCCO1
InChIKey: KAPRJGNBYKLRNX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 481.94, ALogP 2.82, HBA 9, HBD 0, PSA 74.11, QED 0.55
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: GSKFRCMOYLIOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.05, ALogP 4.95, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1CC1CCCC1
InChIKey: AMNFSWBWGAGASY-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 348.41, ALogP 3.31, HBA 5, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): COc1cc2ncnc(-n3nc(N)c4cc(F)ccc43)c2cc1OC
InChIKey: QOMNFFHRQMTLFI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.71, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): Cn1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)n1
InChIKey: DNGHFROCZQIZBM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.47, ALogP 2.99, HBA 7, HBD 2, PSA 136.23, QED 0.46
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccccc4C)cc3)c2C)n1
InChIKey: GGVGXWXFPBCMMP-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.57, ALogP 5.26, HBA 6, HBD 3, PSA 79.3, QED 0.3
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3cccc4[nH]ccc34)cnn12
InChIKey: OBBXDTITMHVCOS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 413.48, ALogP 3.97, HBA 6, HBD 3, PSA 87.47, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C5(CC5)C(=O)N4)c3)CC2)c(C)n1
InChIKey: NPBCVGFCFGYABT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.53, ALogP 1.86, HBA 7, HBD 2, PSA 95.39, QED 0.64
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: GCIGOSQYBDOQLE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as decrease in MDP-stimulated IL-8 release incubated for 24 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.51, ALogP 4.8, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: QGLGJRHAXWMRIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.61, ALogP 7.34, HBA 8, HBD 2, PSA 105.83, QED 0.17
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: ZCZIFUWTVHGOOO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 257.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 498.54, ALogP 3.8, HBA 7, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): O=C(NCC1CCN(c2cnc(-c3ccc(O)cc3)c(-c3ccccc3)n2)CC1)c1ccccc1
InChIKey: RUMJTMTWKFKBHA-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.57, ALogP 5.16, HBA 5, HBD 2, PSA 78.35, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CC4(CCOCC4)C3)ccc21
InChIKey: VZKMEGIBWQHEBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.6, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COc1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: IAGOOAKYTASNLH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.4, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): O=C(NCc1nnnn1-c1ccc(F)c(F)c1)Nc1cccs1
InChIKey: LUZYWOLTABZEOB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.33, ALogP 2.32, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: RQBSHIMZDAGLNN-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(-c4ccc(O)c(O)c4)o3)ccc12
InChIKey: UKDYARLVISZKJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylcholine iodide as substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 366.33, ALogP 3.14, HBA 8, HBD 2, PSA 118.82, QED 0.42
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: BMIQLQREIFSWOY-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 558.87
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: MHIWVBKESNJYRF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.26, ALogP 5.81, HBA 3, HBD 2, PSA 79.54, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: RDZIAFQYBJYCHW-VQBGDGMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 201.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.51, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Br)ccc3n(Cc3c(F)ccc(F)c3F)c2cn1
InChIKey: BDWFTTJSMXLLHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 525.33, ALogP 5.74, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2cccnc2C1=O
InChIKey: LPUJLXKJXKROKT-MRVPVSSYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 347.73, ALogP 2.5, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1cccc(F)c1
InChIKey: ZFQOGSPQKIVALJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 357.35, ALogP 1.32, HBA 6, HBD 3, PSA 112.76, QED 0.61
Compound (SMILES): CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YNONGKYTHUREKW-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Cl)ccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: ODAILUZCMRARCD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 36270 nM (pChEMBL 4.440000057220459)
Descriptors: MW 480.88, ALogP 5.63, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: OJUXFIZWAIWWEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 638.8, ALogP 3.34, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: GVNVJDTXQBUYLR-RYKRWVQSSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 3541.14
Compound (SMILES): N#Cc1c(-c2cc(Cl)cs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: LTWQTDBDWZZAGH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): C/C=C\C(=O)O[C@H]1[C@H](O)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIKey: AWKXHHDGHJWLTM-UIZHIOIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition for 20 mins by absorbance based analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.34, ALogP 2.49, HBA 6, HBD 1, PSA 85.97, QED 0.52
Compound (SMILES): CCc1cc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)no1
InChIKey: VEHBBUJCSQVQOE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.41, ALogP 3.6, HBA 6, HBD 1, PSA 83.73, QED 0.6
Compound (SMILES): N#CCCc1cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)c3cc(CCC(=O)N4CCC4)n([C@@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cccc2ccc(F)cc12
InChIKey: YOIOWNUSZDOHFL-OKSXRMEDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 732.85, ALogP 7.4, HBA 7, HBD 1, PSA 86.42, QED 0.16
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: CVNIIPGOAHBTAV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 500.52, ALogP 2.82, HBA 8, HBD 2, PSA 131.58, QED 0.38
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(Cc2ccccc2)CC3)c1
InChIKey: CSSTYLPXPLZYQW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 781.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.53, ALogP 4.58, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): N#Cc1cc(C(=O)N2CCOCC2)c(N2CC[C@@H](NC(=O)c3cc(=O)[nH]c4c(F)cccc34)C2)c(C(F)(F)F)c1
InChIKey: KPYQLMJUGSDJQX-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 557.5, ALogP 3.04, HBA 6, HBD 2, PSA 118.53, QED 0.48
Compound (SMILES): CNC(=O)c1sc(-c2cccc(F)c2)cc1NC(=O)N1CCOCC1
InChIKey: BZYVMYCXBUVQNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 363.41, ALogP 2.78, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): O=c1c2nc(Cl)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: XBPSLCVGKUCGPP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.74, ALogP 4.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(F)c2)cc1NC(N)=O
InChIKey: JSPFXLXLKWLYOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 287.29, ALogP 2.34, HBA 2, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3cccc(F)c3)n2n1
InChIKey: MCWNFGJFEXWVRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.38, ALogP 4.16, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CC2(COC2)C1
InChIKey: IIMTXDKKIUMXFA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.8, ALogP 3.46, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): Cc1ccc(N)cc1CN[C@H](C)c1cccc2ccccc12
InChIKey: SOLUYWBKRJZCFQ-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Ubiquitin-AMC as substrate by enzymatic assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 290.41, ALogP 4.58, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): C=CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccn(CC)n2)c1
InChIKey: FKWBFCHXKNGJLK-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 539.64, ALogP 3.73, HBA 7, HBD 3, PSA 122.94, QED 0.21
Compound (SMILES): CN1C(=O)[C@]23C[C@]4([C@]56C[C@]78SS[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-XYQGVNLVSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)C)cc3c2)CC1
InChIKey: GUIGECLAWNMCPW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 459.53, ALogP 3.71, HBA 9, HBD 0, PSA 101.34, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: KEICJDVRRCAZAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: KOETWRILRFEBDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1C[C@H](O)C3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIKey: ILCBKPIQQXGQQW-FQRJZAEESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccc([N+](=O)[O-])cc1
InChIKey: FLZDFLFDYUHTAE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 205.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.35, ALogP 1.09, HBA 8, HBD 3, PSA 155.9, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCc2cccc3cnccc23)c1
InChIKey: YVXIBIDHWZTFFW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.78, ALogP 3.83, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: AJELQFQQZDLADC-ZRDIBKRKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.45, ALogP 3.6, HBA 7, HBD 1, PSA 105.39, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NCCCCCCCCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ZJZFNRPPFVEDDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 740.9, ALogP 4.52, HBA 8, HBD 4, PSA 184.14, QED 0.14
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(N2CCOCC2)cc1
InChIKey: PUJKERJXVKFTPB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.5, ALogP 4.2, HBA 5, HBD 1, PSA 42.32, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
InChIKey: DTFBUIUFBIYDGX-CMPUJJQDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 35.71 nM (pChEMBL 7.449999809265137)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Cl)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: NLUYAVBUZUFCFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 35.65 nM (pChEMBL 7.449999809265137)
Descriptors: MW 522.05, ALogP 6.55, HBA 4, HBD 2, PSA 64.26, QED 0.27
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3869 nM (pChEMBL 5.409999847412109)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VBCIEMQTDIDCRH-JOCHJYFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 583.03, ALogP 5.58, HBA 5, HBD 3, PSA 117.26, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C(=O)N2C)cc1
InChIKey: MEYCXOYFLJPZOT-VGXLKVBOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin)-catalysed pNPP hydrolysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 546.6, ALogP 5.38, HBA 8, HBD 1, PSA 114.73, QED 0.28
Compound (SMILES): CC(C)C(=O)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: GXKZMYCKAIFSDI-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 702.89, ALogP 8.27, HBA 9, HBD 0, PSA 130.11, QED 0.12
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIKey: LRNHBCNBUCTSAE-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 607.84, ALogP 9.91, HBA 2, HBD 1, PSA 29.46, QED 0.11
Compound (SMILES): CCCCCn1nc(-c2ccco2)cc1C(=O)NC(C)(C)CO
InChIKey: BMEWGRZVWMXLNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: KQJCVIIOPRIRAZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.87, ALogP 7.91, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(F)c2)cc1)NC1CC1
InChIKey: KTPQRZJSHYONCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.47, ALogP 4.7, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3cccc(CO)c3)cnn12
InChIKey: NEGAOTMABPYNSZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.47, ALogP 2.98, HBA 7, HBD 3, PSA 91.91, QED 0.37
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1c(Cl)cc(Cl)cc1Cl
InChIKey: FUNQTIJFWWBOAO-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 404.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.48, ALogP 5.97, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(F)c(F)c4)c3c2)cc1OC
InChIKey: YATZHAPQUATYCS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502 residues) extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by Bradford's reagent based analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.37, ALogP 5.19, HBA 3, HBD 1, PSA 47.14, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)cc2)C(C)(C)C)cc1
InChIKey: IZFBTNXXALPDEM-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1009.12
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3cc(Cl)ccc3OC)CC2)ccn1
InChIKey: UCBZZVRNGKZLIV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.94, ALogP 3.84, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CC[C@@](O)(c1cc(F)c(Cl)c(F)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: PDJYPFMEVBDFFA-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.82, ALogP 3.65, HBA 5, HBD 1, PSA 60.05, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XHSBHHSMUAKGCT-WCFGEHGBSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 709.84, ALogP -4.28, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: LDYZTYXEZIDUCB-XAHDOWKMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 69.82 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.63, ALogP 6.97, HBA 6, HBD 1, PSA 75.52, QED 0.24
Compound (SMILES): O=c1c(C(F)F)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: IMRMSIITGFMODD-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.38, ALogP 3.49, HBA 7, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): CC(C)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: VJJSNNFIVGLNMC-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 702.93, ALogP 9.13, HBA 8, HBD 0, PSA 113.04, QED 0.19
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)o2)cc1
InChIKey: OJGMDDGRAFMGTO-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.37, ALogP 5.05, HBA 3, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): COCOc1ncc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2n1
InChIKey: WLPVRKOXBMBLFB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 45.11 nM (pChEMBL 7.349999904632568)
Descriptors: MW 401.88, ALogP 4.86, HBA 7, HBD 0, PSA 66.36, QED 0.44
Compound (SMILES): CC[C@H](C)NCc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: OEUYNUXAXGWAHE-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.04, ALogP 4.85, HBA 6, HBD 2, PSA 80.53, QED 0.39
Compound (SMILES): Cc1oc2ccc(OCc3cccc(Br)c3)cc2c1C(=O)O
InChIKey: MHCAJMYMPCSIRY-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.19, ALogP 4.78, HBA 3, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: ZZMSWCWDUITICS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 610.74, ALogP 2.56, HBA 10, HBD 5, PSA 168.89, QED 0.1
Compound (SMILES): CCCCCCCCCCC[C@H]1O[C@H]1C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SOQFWBMJCDEYIS-ZOLWJNTGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 757.03, ALogP 6.53, HBA 6, HBD 3, PSA 137.21, QED 0.1
Compound (SMILES): O=C(O)[C@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: HBHCPBWZHBXYCN-BDAKNGLRSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.31, ALogP 2.75, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(NCc1cccnc1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: FLOIOGUSJCMYOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.46, ALogP 5.58, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCC(=O)N5CCC(N6CCC(C#Cc7ccc(C(=O)NCC#Cc8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)cc7)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: CBQALSQKPQOMSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1113.29
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: BKDGYCGJTOTOOY-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.61, ALogP 5.84, HBA 5, HBD 1, PSA 41.93, QED 0.42
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)C(=O)O)cc2Cl)c(=O)[nH]1
InChIKey: LOIWNLZLSHHXMZ-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.86, ALogP -0.44, HBA 10, HBD 8, PSA 259.78, QED 0.2