lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1
InChIKey: LEHXKHNWJYWLQI-WJDWOHSUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.35, ALogP 4.4, HBA 5, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: TYTARSZUVCFFBT-AFEDKUOWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2114.59
Compound (SMILES): O=C1C2CC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: NOOIIOJGBZCOSW-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.37, ALogP 2.91, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3cccc4cc(C(C)C)nn34)C2C1
InChIKey: ILSMRXOPLLAUJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): COC(c1cncnc1)c1cc(C(=O)Nc2nc(C)cs2)c2ncccc2c1
InChIKey: OAWPWGZGTSFNAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.46, ALogP 3.78, HBA 7, HBD 1, PSA 89.89, QED 0.56
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2ccc(cc2)CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ISCJQQQSNPDCBB-VLOLPVCOSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1142.32
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N+]2(C)CC1CC1
InChIKey: GDVNFXZPWNQYOU-KSRYTWCQSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from MOR (unknown origin) after 1 to 2 hrs by scintillation counting method
Measurement: Ki = 23.03 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.44, ALogP 3.47, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3cccs3)ccc12
InChIKey: WSAWIARMTIVGHR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.34, ALogP 3.75, HBA 3, HBD 3, PSA 90.39, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: UVKRGJMFLMVVFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 407.54, ALogP 4.65, HBA 4, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C2CCCCC2)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: KNRKFYBCACDGCC-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 629.69, ALogP 8.09, HBA 6, HBD 2, PSA 103.35, QED 0.22
Compound (SMILES): COc1cccc(CNc2ccnc3oc4ccc(N)cc4c23)c1
InChIKey: XUFQDXFSMAAIGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.36, ALogP 4.18, HBA 5, HBD 2, PSA 73.31, QED 0.55
Compound (SMILES): COc1cc(-c2nn(C)cc2-c2ccncc2)ccc1C#Cc1cccc(C)n1.O=C(O)C(F)(F)F
InChIKey: ZIZRLNQLTWCVFK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A (unknown origin) using cAMP/cGMP as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 380.45, ALogP 4.26, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccccc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: JHONTRULXQQRSP-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 401.42, ALogP 2.99, HBA 4, HBD 2, PSA 99.6, QED 0.68
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CO
InChIKey: FYPXUGNWIURDGX-ZWKOTPCHSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.96, ALogP 1.23, HBA 7, HBD 3, PSA 97.54, QED 0.67
Compound (SMILES): CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1cccc(O)c1
InChIKey: REXLJIYUMCTDKJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 513.42, ALogP 3.85, HBA 6, HBD 2, PSA 86.94, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1
InChIKey: JRKRQDZUVCEFCE-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.88, ALogP 3.95, HBA 4, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: NNDMFDAUSJFLJU-JXMROGBWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.9, ALogP 5.23, HBA 6, HBD 1, PSA 98.08, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NO)cc2)cc1
InChIKey: XZUJPJWGKJJUCO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.45, ALogP 4.56, HBA 4, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: YDQGTWKWGGDZCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
InChIKey: GWVLKHYLZIYXAO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at CMV-fused ERbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): C[C@@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: NOHPKKZHDRVOAF-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCOCC4)CC3)cccn2n1
InChIKey: GUUZLWKUHIFJOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.54, ALogP 2.72, HBA 6, HBD 1, PSA 71.76, QED 0.81
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NC1CCCCC1)cc1nc(Nc3c(Cl)cncc3Cl)[nH]c12
InChIKey: FTBDXILHVULBCJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.35, ALogP 6.13, HBA 5, HBD 3, PSA 95.84, QED 0.34
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O
InChIKey: VZVZIGAVPCELGA-OEMOTLHWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.28, ALogP 3.98, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CCN(C=O)CC1
InChIKey: UEZIPHUTYUNILO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 623.75, ALogP 6.27, HBA 8, HBD 1, PSA 90.08, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3cc[nH]c3c1)nn2C1CCc2ccccc2C1
InChIKey: XNYRPESAZSAOMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.44, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: YWOSRBJZPGTQLQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.84, ALogP 3.82, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CCc1c(C)c(Cl)n(C)c1C(=O)NCc1ccccc1OCC(C)C
InChIKey: JHTZHLHQRYYYJC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.9, ALogP 4.51, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIKey: FFOIUEACWRZZMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.94, ALogP 4.68, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: LGKNSNFILURJNK-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.72, ALogP 6.43, HBA 6, HBD 2, PSA 89.03, QED 0.17
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIKey: BUSXEFVPHHJABW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): CC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIKey: HQNJGUFXMPBDBJ-ZTOMLWHTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 504.64, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): COCCOc1cccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIKey: OIYJVCAIUDLONL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.59, ALogP 1.47, HBA 13, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccccc2)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: VIDODFTVGQXIIG-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 153.07 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.72, ALogP 7.5, HBA 7, HBD 3, PSA 113.29, QED 0.12
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccnn4C)c3c2)cc1
InChIKey: MVWZPDWVBDIQQU-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.56, ALogP 4.74, HBA 7, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): Fc1cccc(F)c1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: YQXUCWSLBKCTPI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.33, ALogP 4.82, HBA 5, HBD 1, PSA 60.18, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3F)c3cc[nH]c3n2)n1
InChIKey: GAWGUDTUQRRPQK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 320.33, ALogP 3.61, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)n1
InChIKey: NIAGTOAZUGNAOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 564.69, ALogP 5.92, HBA 7, HBD 2, PSA 109.34, QED 0.3
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
InChIKey: KTPXCZXUIDLHIU-HBIASZOZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.337 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1147.28
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(N)=O)cc3)nc2c1
InChIKey: BHEFZEAFBPEUDF-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.31, ALogP 5.31, HBA 5, HBD 2, PSA 107.45, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)O)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: HJAJLQNQOHYBMP-IVXDXFGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 632.82, ALogP 6.44, HBA 5, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(Br)c4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(Br)c4)cc23)cc1
InChIKey: CAEAJLGGLHLUGG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 880.69, ALogP 8.93, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21
InChIKey: ZGOODOBAUZPGBU-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.36, ALogP 2.98, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): O=C(NCC(O)CNc1c2c(nc3ccccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: PPZRYMRKEUEEBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 507.59, ALogP 4.57, HBA 6, HBD 5, PSA 123.16, QED 0.22
Compound (SMILES): Cl.NCCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: LXTCELYVYXUYEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.75, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: VLANAFJEJWETOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 646.83, ALogP 7.68, HBA 7, HBD 2, PSA 94.48, QED 0.11
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1
InChIKey: IIHIUZKFBWYACL-GXDHUFHOSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCOC6)c5c4)n3)ccc2C1
InChIKey: HGWUNKFSUJLASO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 491.55, ALogP 4.56, HBA 8, HBD 1, PSA 80.99, QED 0.44
Compound (SMILES): O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12
InChIKey: VIKKRIPDMMYURS-ZAZRBRMASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using a 5'-FAM/3'-Dabsyl labelled double-stranded DNA as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.89, ALogP 1.85, HBA 7, HBD 3, PSA 134.27, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1
InChIKey: OXTQOESTHFNSTI-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 5.33, HBA 4, HBD 2, PSA 70, QED 0.44
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(Cl)nn3)cc2c1
InChIKey: XPJKUAXVQONYMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 272.69, ALogP 3.21, HBA 4, HBD 0, PSA 55.99, QED 0.64
Compound (SMILES): CC(=O)Nc1ccccc1-c1nnn(-c2ccccc2)n1
InChIKey: RLYPVJCLKIRFPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(CCOCC(F)(F)F)n2)cc1
InChIKey: YUNHZQAZEUAIQC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.39, ALogP 3.77, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: XLRGWOQAKMIFSL-BEYSDYMESA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 547.66, ALogP 6.24, HBA 7, HBD 3, PSA 115.29, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)c3ccc(O)cc3)ccc2c1
InChIKey: YEWIFHHTIAMFSH-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 334.42, ALogP 4.64, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COc1c(C(=O)Cc2ccccc2O)ccc2c1C=CC(C)(C)O2
InChIKey: UIBIFEVAZYRWEA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC6CC6)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DZDDEICDXJYDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 572.71, ALogP 6.03, HBA 8, HBD 1, PSA 75, QED 0.29
Compound (SMILES): CC1CNC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: RSGGBJVXPLVEJD-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.4, ALogP 3.09, HBA 3, HBD 2, PSA 57.5, QED 0.74
Compound (SMILES): CCS(=O)(=O)C(C)(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: YGCAKLBHKRAIAW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.49, ALogP 2.65, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccc(C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: XRDCTVBYPFNFSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.53, ALogP 3.49, HBA 6, HBD 2, PSA 83.72, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccccc5)nc34)CC2)cc1
InChIKey: GOCXVAMNAGUMGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.55, ALogP 3.7, HBA 8, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): Cc1nc(N)ncc1-c1cc(Cl)cc2c1nc(N1CC3(CNC3)C1)n2Cc1ccc(F)cc1
InChIKey: ANXNBGIHYWKLAR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.95, ALogP 3.63, HBA 7, HBD 2, PSA 84.89, QED 0.48
Compound (SMILES): C#Cc1ccc2c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c(C)[nH]c2c1
InChIKey: NEDWSHMWZTWNOA-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.5, ALogP 3.98, HBA 5, HBD 2, PSA 89.01, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)N2Cc3cc(NC(=O)c4cccc(Cl)c4)ccc3CC2=O)c1
InChIKey: DWPXWBWEQAPZMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01441 nM (pChEMBL 10.84000015258789)
Descriptors: MW 418.88, ALogP 4.63, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cn1ncc2c(=O)n(-c3cccc(Cl)c3)c(SCc3cccc(F)c3)nc21
InChIKey: VBFGXTXPUNYLRH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.87, ALogP 4.2, HBA 6, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1C(=O)Cc1ccc(O)cc1
InChIKey: XCCUNCAQSGKMCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.25, ALogP 1.93, HBA 5, HBD 4, PSA 115.06, QED 0.64
Compound (SMILES): CS(=O)(=O)Cc1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: IPAWIEAHHPWPAU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.41, ALogP 1.52, HBA 8, HBD 1, PSA 111.3, QED 0.8
Compound (SMILES): c1ccc(CNc2ccc3nsnc3c2)nc1
InChIKey: UQKYAPZAUKZXTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 30620 nM (pChEMBL 4.510000228881836)
Descriptors: MW 242.31, ALogP 2.7, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C(C)C)[nH]c2ccccc12
InChIKey: YRCYWTBUTUFWJU-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.54, ALogP 4.82, HBA 5, HBD 2, PSA 89.01, QED 0.4
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIKey: CEFNJZNGSTZXAC-KSSFIOAISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.03, ALogP 1.59, HBA 7, HBD 2, PSA 111.45, QED 0.69
Compound (SMILES): c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: HZSOKHVVANONPV-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 transfected in CHO cells assessed as PMA-induced hydrogen peroxide pre-incubated for 10 and measured after 15 mins by Amplex-red based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.4, ALogP 3.56, HBA 8, HBD 0, PSA 82.52, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ccccc3n2)cc1
InChIKey: MMACQYLEMNLQDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.54, ALogP 6.22, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): CC1N=C(c2ccccc2)c2ccccc2NC1=S
InChIKey: XAKZMACUHWPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 266.37, ALogP 3.67, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)c1
InChIKey: RJZQRHHIYJPHCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.45, ALogP 2.33, HBA 7, HBD 2, PSA 100.27, QED 0.72
Compound (SMILES): Cn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1
InChIKey: WDCMSXNCKGIFOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.53, ALogP 4.02, HBA 9, HBD 3, PSA 123.88, QED 0.32
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cnccc32)C1
InChIKey: GWSWYVDRDVOKTP-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.53, ALogP 3.93, HBA 6, HBD 1, PSA 93.01, QED 0.46
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIKey: SJPAGPSNFJAOJY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 387.46, ALogP 4.01, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: KJXPUHQXSGXNBQ-FHRYEARPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1878.31
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: ILYPENUXIAMFDR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.56, ALogP 1.91, HBA 6, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): CC(=O)N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: BZMBKUWIELQPPN-WIYYLYMNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 554.04, ALogP 5.25, HBA 6, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccc(F)cc2)CC1
InChIKey: FXNWJEHBMFZDFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.48, ALogP 3.58, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: XFFZSQLJJASUQL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.93, ALogP 4.21, HBA 6, HBD 1, PSA 93.56, QED 0.59
Compound (SMILES): Cc1cc(C2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-RGVNJDPISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: GIRFLANIOVOTNP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.52, ALogP 3.2, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): O=C(Nc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: MSFCICRWSXXZFO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 67 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.78, ALogP 3.88, HBA 4, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): COCCOc1cc2c(cc1OC)CCN(CC(=O)c1cccc(NC(=O)c3ccc4ccccc4n3)c1)C2
InChIKey: NTDVCEBHKUVUKW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 525.61, ALogP 4.76, HBA 7, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): C#CCN(C)CCCOc1ccc2ccc(=O)oc2c1
InChIKey: CBSGQNZTFCTGCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 36870 nM (pChEMBL 4.429999828338623)
Descriptors: MW 271.32, ALogP 2.13, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1
InChIKey: OFBABNCAYHDFSH-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.65, ALogP 3.16, HBA 9, HBD 2, PSA 98.89, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZYNULDFCZYLFT-UFAZYNLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in Wistar rat brain membranes preincubated for 3 hrs measured after 1 hr by scintillation counting method
Measurement: Ki = 3872 nM (pChEMBL 5.409999847412109)
Descriptors: MW 683.77, ALogP -0.17, HBA 7, HBD 10, PSA 257.41, QED 0.06
Compound (SMILES): O=S1(=O)N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
InChIKey: YOQDQHOCLOWOCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.01, ALogP 5.02, HBA 4, HBD 0, PSA 62.74, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: JNQIAZIHAYTONP-VIFPVBQESA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 282.25, ALogP -0.18, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Oc1c(Cl)cc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1Cl
InChIKey: XSYQZAORSLFEAF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.25, ALogP 4.99, HBA 2, HBD 4, PSA 60.08, QED 0.39
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(C3CCOCC3)CC2)n2ccccc12
InChIKey: ZOGNFHNPHWQCGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.52, ALogP 3.08, HBA 5, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): CCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO
InChIKey: FCDNWWGAPYFBOC-GUPPHEFQSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 568.67, ALogP -4.69, HBA 15, HBD 10, PSA 271.61, QED 0.1
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XIQVIIZQRHAUGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.4, ALogP 3.74, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O
InChIKey: VLVVFYDVIZDRKD-JVWAILMASA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 489.54, ALogP 1.68, HBA 10, HBD 3, PSA 135.54, QED 0.24