lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@](N)(c1ccc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: DXCMSGBRSOMDPS-GOSISDBHSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc3cc4c(cc3s2)OCO4)cc1O
InChIKey: GZIAWSAJVKTXCQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.3, ALogP 3.1, HBA 6, HBD 2, PSA 71.81, QED 0.67
Compound (SMILES): COc1cc(-c2ccccc2NCCCn2cncc2C)cc(OC)c1OC
InChIKey: PDIZQUUJJHLHRV-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.48, ALogP 4.39, HBA 6, HBD 1, PSA 57.54, QED 0.56
Compound (SMILES): O=C1NCc2cc(C3CCOCC3)c(-c3ccc(F)cc3)cc21
InChIKey: YMUDJCQRKZPWFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.36, ALogP 3.63, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CN1NCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: ACDDSTMNLAPZBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 364.31, ALogP 0.31, HBA 6, HBD 3, PSA 103.67, QED 0.73
Compound (SMILES): C=CC(=O)N(C)CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZGOWXDJNAGMHOV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 373.5, ALogP 1.52, HBA 3, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2Cl)c1
InChIKey: WXRMUNRVOMIYMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=C(NCc1ccncc1)c1ncc2c(=O)n(CC3CCCCC3)ccc2c1O
InChIKey: PLWYSKKHRRLFQC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.46, ALogP 3.01, HBA 6, HBD 2, PSA 97.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1c[nH]c2ccccc12
InChIKey: VEPRLWBHPNSIMC-PMERELPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 552.63, ALogP 3.22, HBA 6, HBD 4, PSA 115.92, QED 0.14
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKYFLFKYXLPHTH-ZWGRPSGYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 810.11, ALogP 2.78, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): Cc1ccc2cc(C3CC(c4c[nH]c5ccccc45)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: RPWNYFQOMDXDKG-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 460.92, ALogP 5.22, HBA 4, HBD 2, PSA 98.65, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)[S-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+]
InChIKey: DAPGUNKYRTYTAG-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.86, ALogP 4.3, HBA 4, HBD 1, PSA 48.3, QED 0.69
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3cc(ccc31)OCCCCCNC1CCN2CC1
InChIKey: CIYCXAGNKZPTPX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 605.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.55, ALogP 4.69, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)cn1
InChIKey: VFXIJSWBEHVOOC-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.38, ALogP 4.13, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3cc4ccccc4o3)ccnc2c1
InChIKey: MMHVCPRCOGLFGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.52, ALogP 7.86, HBA 4, HBD 2, PSA 50.09, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2/Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1
InChIKey: NZJNFVRPSDCMNG-CTYAKMLPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) measured after 2 hrs by FRET assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 725.92, ALogP 9.38, HBA 5, HBD 0, PSA 36.02, QED 0.08
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: VIJOPDRBSHJAAZ-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 343.38, ALogP 3.22, HBA 6, HBD 0, PSA 49.39, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: FOTAYVDKAXQYQD-MPYWOMABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 473.56, ALogP 5.18, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1ccccc1
InChIKey: KTPKJPFDVFVKAV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 356.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.41, ALogP 3.44, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): O=C(OCCCCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: NOMPBEGZIXICFW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509.72, ALogP 4.78, HBA 7, HBD 0, PSA 79.81, QED 0.37
Compound (SMILES): CCN(CC)CNC(=O)c1cc(NC(=O)N2CCC(N(CC)CC)C2)ccc1Cl
InChIKey: DWOLKWRTOKQPQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Competitive binding to SETDB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.99, ALogP 3.32, HBA 4, HBD 2, PSA 67.92, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: MEWRMBZJHWRGTL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 480.96, ALogP 6.19, HBA 8, HBD 2, PSA 105.83, QED 0.23
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: HDSKFHPKVIPRNH-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 = 679.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.44, ALogP 4.25, HBA 6, HBD 2, PSA 98.38, QED 0.47
Compound (SMILES): CCc1cccc(CNc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1
InChIKey: QMGFMQJAGQTWHD-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.43, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): COc1ccc(-c2ccncc2)cc1-n1cc(NS(=O)(=O)c2ccccc2OC)nn1
InChIKey: NFRWCQAUJZTYRF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 437.48, ALogP 3.15, HBA 8, HBD 1, PSA 108.23, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc4ccccc4c3)no2)cc1O
InChIKey: RQHPRUUHKDAYHD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 9266 nM (pChEMBL 5.03000020980835)
Descriptors: MW 389.37, ALogP 3.08, HBA 6, HBD 3, PSA 125.55, QED 0.48
Compound (SMILES): Cc1ccc(NC[C@H]2CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: BEQZYWMAYHHPTI-WIYYLYMNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.53, ALogP 4.8, HBA 3, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: DNWYPUHSLKVZGL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.37, ALogP 4.8, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3ccccc3)CC3CCC3)c2[nH]1
InChIKey: ZVIMUCQAEAUURK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 349.48, ALogP 3.74, HBA 2, HBD 2, PSA 51.89, QED 0.65
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(C#N)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: QILFQYXEWNDROR-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 = 1452.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.54, ALogP 3.97, HBA 7, HBD 1, PSA 108.84, QED 0.45
Compound (SMILES): O=C1Cc2cc(Nc3ncc(Cl)c(NCc4ccccc4)n3)ccc2N1
InChIKey: SHZCYDNPDDEYNR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.98, HBA 5, HBD 3, PSA 78.94, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC(=O)CCCCC1CCSS1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: HAIKEIGCWZZVJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 553.79, ALogP 6.97, HBA 7, HBD 0, PSA 55.84, QED 0.13
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: CVELRVLZZRZRHX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.4, ALogP 2.7, HBA 6, HBD 3, PSA 105.48, QED 0.43
Compound (SMILES): CNCCN1CCC[C@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: PIODVFSLIVMBOU-SFHVURJKSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): CC(C)NCC(C(=O)N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)c1ccc(Br)cc1
InChIKey: RNVXPRJSRCEPIX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-tagged STK as substrate incubated for 40 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 551.29, ALogP 3.31, HBA 6, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): N#CC/C=C/c1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: UYCSSJKCMHWQSP-HNQUOIGGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.35, ALogP 5.06, HBA 4, HBD 3, PSA 99.17, QED 0.57
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)c3F)C2=O)n1
InChIKey: KAVAKXWBLXYMNG-FRUQJNMISA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.96, ALogP 3.83, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QUHGBVXIBSTRTC-QGZVFWFLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.55, ALogP 4.3, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: CKGIPJOQWCLGQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.72, ALogP 4.79, HBA 3, HBD 3, PSA 75.38, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: ARMAVSSXUKWNOU-IZZDOVSWSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.43, ALogP 3.83, HBA 7, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C2CC2)c1
InChIKey: TVDYMTCSTLCQGL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.84, ALogP 4.02, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HGYMSWRQPPYJPZ-WQZLXCGQSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.01, ALogP 4.48, HBA 8, HBD 2, PSA 127.04, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: IGDNXTNAVVBMKY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full length USP7 (unknown origin)
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.05, ALogP 2.72, HBA 10, HBD 2, PSA 128.5, QED 0.34
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2cccs2)c1
InChIKey: BKXOXJNTOSGIAO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.9, ALogP 6.03, HBA 4, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)cc1
InChIKey: BKLKOTPZOUBHGQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.4, ALogP 4.35, HBA 6, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): Nc1nc(OCc2cccc(F)c2)c2nc[nH]c2n1
InChIKey: YXDVZNPTJFVUCB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 34503.9 nM (pChEMBL 4.460000038146973)
Descriptors: MW 259.24, ALogP 1.65, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-LDPKHMPJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 387.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): CCN(CC)CC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VTTABRSHNRRLMC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.41, ALogP 2.9, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): Cc1nc(CC2CCCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: XDUCKRRCVTZANE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 3.45, HBA 6, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)[C@@]2(C)CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ROKHJAOWABXKAA-WXTAPIANSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.54, ALogP 4.72, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: KAZXZMHZKRXGLW-MSXHEHNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1128.5
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-c2nc(C(F)(F)F)c[nH]2)c1
InChIKey: FBGPWVVEUODCBX-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.42, ALogP 4.48, HBA 6, HBD 1, PSA 82.03, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: CMVLSTWVSMQGCH-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 64780 nM (pChEMBL 4.190000057220459)
Descriptors: MW 628.29, ALogP 6.03, HBA 5, HBD 5, PSA 110.02, QED 0.26
Compound (SMILES): Fc1cccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)c1.O=C(O)C(F)(F)F
InChIKey: UAJKUNCMLWRBKC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ncc([N+](=O)[O-])s3)n2)cc1
InChIKey: WKYQXNPLVKVIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.41, ALogP 1.98, HBA 10, HBD 3, PSA 166.03, QED 0.42
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1
InChIKey: FAQODJYXCDGYQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.61, ALogP 4.56, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): COc1cc(-c2cccc(C(=O)Nc3ccc4nc(C)cc(N)c4c3)c2)cc(OC)c1OC
InChIKey: AGTGTZFQKRHUFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 443.5, ALogP 5.07, HBA 6, HBD 2, PSA 95.7, QED 0.43
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)N
InChIKey: XZGOFQIZODCTNW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 390.42, ALogP 2.58, HBA 5, HBD 4, PSA 126.47, QED 0.37
Compound (SMILES): Cl.O=C(Cc1nnn[nH]1)N1CCNCC1
InChIKey: KMSMPLBXUMZKNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 196.21, ALogP -1.83, HBA 5, HBD 2, PSA 86.8, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: VFONHENGBQQMCG-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate measured every 150 sec for 1 hr by multimode reader assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.44, ALogP 3.34, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CCCCNC(=O)c1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: MIKCPRSLDBXNOC-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.65, ALogP 4.7, HBA 6, HBD 4, PSA 137.74, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(Cc3ccccc3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: OCYSZNXIBADTSG-GFLYCHLTSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 587.12, ALogP 6.49, HBA 7, HBD 2, PSA 109.97, QED 0.2
Compound (SMILES): O=C(O)CCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ccccc3)cc21
InChIKey: RJUOYAJQSSRFKO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL-2 (unknown origin) as assessed as inhibition constant
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.41, ALogP 6.47, HBA 2, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): COc1cc2c(Cl)ccc(OCc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c2o1
InChIKey: FMURHBRVDKOOSA-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 633.1, ALogP 5.95, HBA 10, HBD 1, PSA 121.31, QED 0.19
Compound (SMILES): C=C(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: AWYNGMYCFCANJP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.49, ALogP 5.25, HBA 4, HBD 1, PSA 76.38, QED 0.48
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)C(C)CCC(=O)N3)n1
InChIKey: VVOCVQMGZCFXBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.49, ALogP 3.53, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCN(CC(=O)c4cnc5ncccn45)CC3)cc2)cc1
InChIKey: DDLGHCSMARNRON-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.57, ALogP 2.59, HBA 8, HBD 0, PSA 97.11, QED 0.37
Compound (SMILES): Clc1cccc(Cn2ccc3cnc(NC4CCC(N5CCNCC5)CC4)nc32)c1
InChIKey: ZVGBKBBQGHKGTR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 424.98, ALogP 3.76, HBA 6, HBD 2, PSA 58.01, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1
InChIKey: NVSUVYVWOVGPDH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 486.4, ALogP 6.07, HBA 5, HBD 1, PSA 79.46, QED 0.44
Compound (SMILES): CC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21
InChIKey: KTIABQJYRZLKMS-WPUOIDIFSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 584.03, ALogP 3.44, HBA 7, HBD 2, PSA 114.79, QED 0.47
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: IRBFGSSWOWPJJC-UHFFFAOYSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.36, ALogP 3.17, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): O=C(O)c1csc(/C=C/c2ccccc2)n1
InChIKey: NEUYTNQPFUXNBM-VOTSOKGWSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 231.28, ALogP 3.01, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(S2(=O)=N[Se]c3cc(C(C)(C)C)ccc32)cc1
InChIKey: FICVSIIASKWQNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 406.45
Compound (SMILES): CC(c1ccc2ncccc2c1)n1nnc2ncc(N3CCN(Cc4ccc(/C=C/C(=O)Nc5ccccc5N)cc4)CC3)nc21
InChIKey: KCOOCJIKZRYKPG-NTCAYCPXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu:Tyr)(4:1) and ATP as substrate incubated for 45 mins by Kinase-Glo Max reagent based luminescence analysis
Measurement: IC50 = 28.92 nM (pChEMBL 7.539999961853027)
Descriptors: MW 610.73, ALogP 4.94, HBA 10, HBD 2, PSA 130.98, QED 0.18
Compound (SMILES): COc1ccc(Br)c2c1CCCC2C(=O)NS(=O)(=O)c1cccc2ncccc12
InChIKey: FPUVUMYIGJQFGH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.36, ALogP 3.93, HBA 5, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(F)c(O)c12
InChIKey: VCOFNZANKNBIQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 194.21, ALogP 1.51, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(NCc4ccccc4)c(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ZLDUDXYLOKZWOJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 < 71 nM (pChEMBL 7.14900016784668)
Descriptors: MW 475.36, ALogP 5.8, HBA 5, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H]1CCOC1
InChIKey: BIPFUWHZKMSQOU-WTNBHNMYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.57, ALogP 4.73, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): CCCn1cc(-n2c(C)c(NC(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)c(F)cc32)cn1
InChIKey: BEKGVNYAMBAZPJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 225.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.49, ALogP 5.04, HBA 6, HBD 3, PSA 110.41, QED 0.35
Compound (SMILES): O=C([C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: IVQSXYDLXVYPHO-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 536.68, ALogP 4.06, HBA 6, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-GKRYNVPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)C(=O)NCC3)n1
InChIKey: NUCLRGYIQHEGGH-ONEGZZNKSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.47, ALogP 4.45, HBA 6, HBD 2, PSA 99.93, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: XDBYHCZQEMEZFW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.33, ALogP 1.93, HBA 7, HBD 3, PSA 134.78, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: KOJVWEGMUPRLSN-VABKMULXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 635.63, ALogP 4.23, HBA 6, HBD 3, PSA 136.48, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cc(N)ccn3)c2cc1OC
InChIKey: MVCRPVRHIAEFEW-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 297.32, ALogP 2.37, HBA 7, HBD 2, PSA 95.18, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: KFPJTAFZAXRKDM-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 289.36, ALogP 3.61, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: MBZHUFUPTXMORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 383.41, ALogP 3.88, HBA 7, HBD 2, PSA 117.83, QED 0.55
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: CUFMPOBFFYRJJJ-OKTHAEFNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 754.06, ALogP 2.75, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QBMYPDKHGYWAIH-ZIYAYYDTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.63, ALogP 1.41, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): OCCc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RFDYATMQMHYLGZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 480.39, ALogP 7.31, HBA 4, HBD 1, PSA 55.49, QED 0.29
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)C)c1
InChIKey: VGAZWCPZLXSRRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 237.25, ALogP 1.96, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2c[nH]c3ncc(Cl)cc23)cc1)N[C@@H]1CCCC[C@H]1O
InChIKey: UUMWQCXPINGKRH-IAGOWNOFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 43.52 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.87, ALogP 4.43, HBA 4, HBD 4, PSA 99.27, QED 0.52
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccccc3)cc2)c[nH]1
InChIKey: VQONRFHHTCGYGX-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.37, ALogP 2.52, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCC2(CC1)OCCO2
InChIKey: APEUCZBIFMSTJT-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 466.85, ALogP 4.05, HBA 6, HBD 0, PSA 68.96, QED 0.57
Compound (SMILES): O=C1c2cc(O)c(O)cc2CC1CC1CCN(Cc2ccccc2)CC1
InChIKey: UJEPFLUMZAEBIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.45, ALogP 3.76, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WICVIIODKISYNM-VWLOTQADSA-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 = 15.48 nM (pChEMBL 7.809999942779541)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: KTOXFAJNNABQTR-BVAGGSTKSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 463.62, ALogP 4.95, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1c(F)cccc1F
InChIKey: RAIQFUKJDUXSJU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 139.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.39, ALogP 3.71, HBA 5, HBD 1, PSA 64.74, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: IFFPXFSKCTUWSO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 5.2, HBA 4, HBD 2, PSA 62.22, QED 0.64