lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC(=S)N1CCN(c2ncccn2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: RVJHXPFDHRPMKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.62, ALogP 2.9, HBA 8, HBD 2, PSA 103.35, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)[C@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GOHVFUOAZCLZMV-DHUJRADRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) T790M/L858R/C797S mutant expressed in baculovirus expression system using poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 660.75, ALogP 6.58, HBA 8, HBD 2, PSA 108.92, QED 0.17
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZRZSTFPEJBOWLP-FTTUXXPISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2870.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC1=O
InChIKey: GEFOTARQHAHYDD-IVYVHUKXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2819.43
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: XERSXOKKJSQDSZ-HHMZHPJXSA-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 after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 782.87, ALogP 5.54, HBA 11, HBD 1, PSA 163.84, QED 0.11
Compound (SMILES): NCc1cc(Oc2cccc(-c3ccccc3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: VEXYDORPVWQPJZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 344.34, ALogP 5.02, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OC(C)C)c(CN)c3)ccc12
InChIKey: RMUSFJBGBOTWMV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.76
Compound (SMILES): CNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XFEVUYIVNQYKSO-NYMZXIIRSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 0.07, HBA 5, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): Nc1nc(NCCCc2ccccc2)nc(-c2cc(Cl)ccc2CO)n1
InChIKey: ITJQCZIUBPLXKZ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 expressed in HTLA cells assessed as stimulation of beta-arrestin recruitment incubated for 16 to 20 hrs by bright-glo luminescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.86, ALogP 3.31, HBA 6, HBD 3, PSA 96.95, QED 0.55
Compound (SMILES): CCN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(OC)cc2)CC1
InChIKey: LDVRRMDXKLICNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.44, ALogP 2.68, HBA 6, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)-c1ccccc1S2(=O)=O)N1CCC(F)(F)CC1
InChIKey: CHISZLOVTPVOGH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.4, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccnn1C
InChIKey: FAPFURFWEKDCEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 517.35 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Cl
InChIKey: NTBTWTQRWYBXAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL (473 to end residues) expressed in insect expression system
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.11, ALogP 5.17, HBA 8, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc(N(C)C)c(-c3ccc(C#N)cc3)c2)cc1
InChIKey: QDVWKIWDKJSFEW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK(1-1360)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 4.49, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): O=C1NCc2ncc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21
InChIKey: YYHMCNBPIRZVIV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.51, ALogP 4.19, HBA 6, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[s+]1[O-]
InChIKey: IONYSPGVHWASTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.19, HBA 6, HBD 0, PSA 84.13, QED 0.46
Compound (SMILES): COc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc1
InChIKey: ORDXVDGCXKKGOP-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.38, ALogP 2.29, HBA 6, HBD 3, PSA 103.37, QED 0.72
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c(C)n(C)c1C
InChIKey: DJLYMKRLIXATDB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.47, ALogP 2.64, HBA 7, HBD 1, PSA 95.86, QED 0.72
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIKey: DZTJZUAOGBUBNK-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 511.58, ALogP 2.65, HBA 9, HBD 2, PSA 136.63, QED 0.63
Compound (SMILES): CCc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIKey: HYQCNEOJALMMQB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 568.3 nM (pChEMBL 6.25)
Descriptors: MW 428.49, ALogP 4.05, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): CN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: FNEWXSTUZWFXFZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 478.3, ALogP 1.12, HBA 8, HBD 3, PSA 136.19, QED 0.24
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: JTEDHMCAGAFOCW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 508.48, ALogP 4.11, HBA 5, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)N(C)CCO2.N.N
InChIKey: SIVQCQRTJYOFBY-CXOSUTOZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 728.74, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.05
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIKey: ZGJSFIWQYSMRDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.63, ALogP 4.72, HBA 6, HBD 0, PSA 57.61, QED 0.47
Compound (SMILES): CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F
InChIKey: ZGDLNIYADXDMAW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.29, ALogP 3.04, HBA 5, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: DGTWWXDOROFXMS-KIJLLYQYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 8.55 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2416.82
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2cccs2)n1
InChIKey: SHIZOIZUNNQZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 337.38, ALogP 2.12, HBA 7, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: DUKBJULZBXSMEH-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 545.06, ALogP 6.19, HBA 5, HBD 0, PSA 58.44, QED 0.28
Compound (SMILES): Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)cnc31)C(C)(C)CCC2(C)C
InChIKey: ARMWUPTWSUWCTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in African green monkey COS1 cells harboring CRBP2-tk-luc reporter incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.46, ALogP 5.79, HBA 4, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): CC(C)c1ncc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)s1
InChIKey: JJNJTYDTSPNGRC-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human M3 receptor
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 669.85, ALogP 4.39, HBA 10, HBD 4, PSA 131.02, QED 0.18
Compound (SMILES): COc1cc(N2CCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: XTOSJDBUWRFEGO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.01, ALogP 4.34, HBA 8, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: RIVQMLWSKYAVFY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.4, ALogP 6.98, HBA 5, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): CC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VYTPNDKTGJQWFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PTQJJNZDVAFMSL-PHDGFQFKSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 848.24, ALogP 4.92, HBA 10, HBD 6, PSA 222.18, QED 0.07
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: JCDBXTYJLBHCTL-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 390.52, ALogP 4.43, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DAURWKAZECLFBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.38, ALogP 3.18, HBA 6, HBD 0, PSA 50.6, QED 0.61
Compound (SMILES): CCOc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
InChIKey: OLVBPAFOEGMPRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by scintillation proximity Assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.5, ALogP 3.76, HBA 5, HBD 1, PSA 60.08, QED 0.75
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3cccc(F)c3)cnc21
InChIKey: XIZXROZAEJHVSQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 453.9, ALogP 3.53, HBA 6, HBD 1, PSA 77.12, QED 0.48
Compound (SMILES): CN(C)CC(=O)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: KNOCONCSMWKCCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.46, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2CNCCC2c2ccc(F)c(F)c2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: PWVOEHRYNRDIPZ-LREBCSMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HPMCYVKQMXQGIY-XPZQZJKOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 618.75, ALogP 4.39, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3cccnc3)ccc2o1
InChIKey: JMTFFKNYSDLYLM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 69.12, QED 0.76
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](OCc3nc(-c4ccc(S(C)(=O)=O)c(F)c4)no3)CC2)CO1
InChIKey: MGOICHZXJCLOLH-GGYDESQDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.52, ALogP 3.92, HBA 7, HBD 0, PSA 91.52, QED 0.7
Compound (SMILES): O=C(NCc1ncccc1Cl)c1ncn(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WCJGURISQBSCBJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.87, ALogP 1.92, HBA 7, HBD 3, PSA 113.41, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3ccccc23)cc1
InChIKey: OBJQDSKJODWDEL-VWLOTQADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.55, ALogP 4.46, HBA 6, HBD 4, PSA 124.96, QED 0.27
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SBMKADBAXZGLKE-PRMRSNQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analysis
Measurement: Ki = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.54, ALogP 2.85, HBA 4, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(Nc2cccc3c(N)cccc23)c1.Cl
InChIKey: UFEBDWDWNXVOJL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.37, ALogP 4.34, HBA 4, HBD 2, PSA 64.35, QED 0.56
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1C
InChIKey: XKNZTTZZSSEBJN-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.15, ALogP 5.11, HBA 8, HBD 1, PSA 105.09, QED 0.26
Compound (SMILES): CCN(c1ccc(-c2c(C)ncc3nccn23)c(C)c1)c1nccc2occc12
InChIKey: NMJHTUQENOSNIC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 383.46, ALogP 5.31, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): CCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: VWIMLHAFYQSOAL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.94, ALogP 3.71, HBA 8, HBD 2, PSA 137.36, QED 0.58
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC1)OCO2
InChIKey: DNRUAPLXAOKCKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 465.55, ALogP 3.03, HBA 7, HBD 2, PSA 87.41, QED 0.53
Compound (SMILES): O=C1CN(c2nccc3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nn23)CCN1
InChIKey: CBXDLBNUJHIYRZ-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.45, ALogP 2.63, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: BMBLISISVLLUFF-FVVIGIHUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 717, ALogP 8.5, HBA 5, HBD 3, PSA 121.8, QED 0.13
Compound (SMILES): c1ccc(Nc2nc(NC3CC3)nc(-c3ccccc3)n2)cc1
InChIKey: VPDVMSNQYXFANI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 303.37, ALogP 3.86, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)N1CCCC1
InChIKey: ZPBVDNRLTZFFAC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.83, ALogP 4.56, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)ncn1
InChIKey: LMSRQJHGFYFZQC-IODNYQNNSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 332.34, ALogP 0.88, HBA 6, HBD 2, PSA 101.57, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccsc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: PQABAPGUQXEQPN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.57, ALogP 3.17, HBA 7, HBD 1, PSA 94.3, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: SWQQLQAHZNHDBP-HLBOZFFTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1551.73
Compound (SMILES): O=C1CNC(=O)[C@H](CCCCNC(=S)CNC(=O)c2ccccc2Nc2cccc(OCCc3ccccc3)c2)N1
InChIKey: MTBMBXFNDPBHBW-MHZLTWQESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal His-tagged SIRT1 expressed in Escherichia coli using p53 (Arg-His-Lys-Lys(Ac)) (379 to 382 residues) as substrate incubated for 3 hrs measured up to 30 mins by fluorescence assay
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 573.72, ALogP 3.48, HBA 6, HBD 5, PSA 120.59, QED 0.15
Compound (SMILES): C=CCCn1cc(-c2ccc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IPJBCIJCPIYZEC-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.47, ALogP 3.35, HBA 4, HBD 1, PSA 67.33, QED 0.68
Compound (SMILES): C=C(C)c1sc(CCNCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: DJZOJNSWIVUPHD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.54, ALogP 3.85, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): Cc1cccc(-n2ccc(OC[C@@H](C)Oc3ccccc3)cc2=O)c1
InChIKey: JKJARKIDDGDMGJ-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 3.99, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): Clc1ccc(Cl)c(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)n1
InChIKey: CCTZUGOXQUQTAJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.32, ALogP 4.91, HBA 7, HBD 1, PSA 90.1, QED 0.38
Compound (SMILES): Fc1ccccc1CN1CCOCC1
InChIKey: KBLSNWYPBSQSPD-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 195.24, ALogP 1.66, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc(F)c3)c3ccc(OC)cc23)[nH]1
InChIKey: JEEISHOETYAZSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 4.07, HBA 6, HBD 2, PSA 106.08, QED 0.45
Compound (SMILES): CC(C)c1ccn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)n1
InChIKey: UEZSBKSLAJSJPR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.5, ALogP 3.45, HBA 7, HBD 2, PSA 103.65, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DABJKNRRCNUQRH-QMYHGDRQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 727, ALogP 7.44, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): CS(=O)(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: ZOQUNXATFSLGSS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.38, ALogP 3.01, HBA 7, HBD 3, PSA 144.56, QED 0.53
Compound (SMILES): Nc1ncnn2c(-c3ccccc3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: CJOVMRLQIXSSLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.45, ALogP 4.35, HBA 6, HBD 1, PSA 74.03, QED 0.59
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cccc(F)c2)CC1
InChIKey: SJFZSDOYKSCSRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.5, ALogP 3.68, HBA 6, HBD 1, PSA 81.49, QED 0.62
Compound (SMILES): O=c1oc2c(Br)c(O)ccc2c2ccc(O)cc12
InChIKey: PUIGXVQKZSAMTP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.1, ALogP 3.12, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(NC4CCCCC4)c23)cn1
InChIKey: DSJVHGIGHUECMD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.43, ALogP 4.15, HBA 5, HBD 2, PSA 71.42, QED 0.76
Compound (SMILES): Cc1cc(C)cc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: FARDTPXSGUEEOZ-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.45, ALogP 1.6, HBA 6, HBD 4, PSA 121.17, QED 0.43
Compound (SMILES): O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1ccc(Oc2ccccc2)cc1
InChIKey: VJUUORNALIBRPR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.5, ALogP 6.19, HBA 6, HBD 1, PSA 90.65, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: KXRFOTGWLUJWLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 429.44, ALogP 3.43, HBA 5, HBD 4, PSA 120.92, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JZVHQTYBPLZJHV-FZERXGNXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 536.73, ALogP 2.81, HBA 9, HBD 4, PSA 122.88, QED 0.4
Compound (SMILES): COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c(OC)c1
InChIKey: ORQIPWOBFYNSNO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.58, ALogP 4.01, HBA 8, HBD 0, PSA 82.89, QED 0.56
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCCCF)C[C@H]3N(C)CC2.Cl
InChIKey: NPTRBLVHYZQTQL-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.43, ALogP 4.19, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: BUBHQCIKWLNCSK-RPWUZVMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 1.36, HBA 6, HBD 3, PSA 85.27, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)n4n3CCCC4)C2)cc1
InChIKey: ONEXDODAIBKGOF-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.37, ALogP 1.34, HBA 5, HBD 1, PSA 84.54, QED 0.89
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCN)c4ccccc43)CC2)CC1.Cl.Cl
InChIKey: DGBPMRFUIBNOCA-XWOHEVPJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): CCOc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: RCJGFHDCHPKEJC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.81, ALogP 4.06, HBA 4, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: NZOBOBNNIMOUNN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 545.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.42, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: GAMJBGGTDXDZPE-XKYXEJCGSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of purified Escherichia coli BL21 (DE3) leuRS incubated for 10 mins in presence of 14C-labeled leucine by radiolabel transfer assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 435.46, ALogP -2.8, HBA 12, HBD 5, PSA 209.09, QED 0.28
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc2c(c1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: JZSYDRSRCXEFRF-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 100.4 nM (pChEMBL 7)
Descriptors: MW 401.51, ALogP 5.43, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2cccnc2c1-c1cccc2cccnc12
InChIKey: KNYRBWKETQRRIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 5.24, HBA 3, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): C[C@@H](Oc1ccc(CNc2cccc(C(=O)O)c2)cc1)c1ccc(F)cc1
InChIKey: HYWMNVVALUODQL-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 365.4, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CCCCN(CCCC)c1ccc(/C(C)=C/C(=O)O)cc1NC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: RQEVSFPKXGMNIR-XYKXINCNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified recombinant human IDO1 using L-tryptophan substrate incubated fro 30 mins
Measurement: IC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 485.03, ALogP 6.39, HBA 4, HBD 3, PSA 94.03, QED 0.18
Compound (SMILES): CC(C)CCc1c(Oc2cccc(C(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: COQVDHDSTULNHL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 465.47, ALogP 3.88, HBA 7, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2ccc3c(c2)CCCC3)s1
InChIKey: DWSAFNMAYNCTCV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.43, ALogP 2.31, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIKey: KTDKUQWPVCYUDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 515.5, ALogP 3.17, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PRKFMYKTDXETGP-VFKHWSGTSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 2021.4
Compound (SMILES): COc1ccccc1-c1ccc(Oc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: FDQRLNABYLFYGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74