lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-c2csc(N3CCN(C(=O)c4ccco4)CC3)n2)c1
InChIKey: BIQKVAWFGIFLFR-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.47, ALogP 3.38, HBA 7, HBD 0, PSA 68.04, QED 0.66
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(C)/C=C/C(=O)OC
InChIKey: KMUDFIMFLWWCRF-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.22, ALogP 3.32, HBA 5, HBD 0, PSA 59.75, QED 0.59
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: ZEAVIMCJNXJZPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1420.6 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.48, ALogP 1.34, HBA 9, HBD 1, PSA 116.98, QED 0.58
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: LFMAIWOVKYCOOZ-INIZCTEOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.59, ALogP 5.12, HBA 9, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: HIUHVDROHDSKTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.51, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: FOKDJWFFZGBSDO-AQYVVDRMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9YX08
Assay: Inhibition of monkey CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.55, ALogP 5.06, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: DXLAFUMFMFMSLO-QNGWXLTQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 703.79, ALogP 3.91, HBA 11, HBD 3, PSA 180.6, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CC4CCCC4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: JTOYXPMIKZEAFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.66, ALogP 5.54, HBA 8, HBD 5, PSA 149.85, QED 0.08
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: QDXJQZJQJKTBLI-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 0, PSA 86.05, QED 0.4
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: UVZUIESPIIIPQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 269.3, ALogP 3.31, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CNc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: CXFZABYZQCUWPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: WPZBJEFZMBWZJS-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.54, ALogP 4.07, HBA 4, HBD 3, PSA 70.59, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1
InChIKey: CJNDRZLXZRMXDG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.49, ALogP 2.36, HBA 9, HBD 3, PSA 138.8, QED 0.47
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: PQCJGLQDIOZNSL-FBKXZERKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.63, ALogP 2.24, HBA 6, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1
InChIKey: WXUQFXPVDDHAIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AOWBRNQOUCDADD-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: FJKQIIDZZAPLQB-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.32, ALogP 5.3, HBA 4, HBD 0, PSA 50.52, QED 0.47
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(/C(=C/C(=O)OC)C(=O)OC)C3
InChIKey: PXFJLZASHUNCAM-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.39, ALogP 1.78, HBA 8, HBD 0, PSA 95.28, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1
InChIKey: VPQIROJQPBHBJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.34, ALogP 1.42, HBA 6, HBD 2, PSA 128.17, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Cl)cc2)cc1
InChIKey: SCMJXESWOQALRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.81, ALogP 1.73, HBA 6, HBD 2, PSA 111.1, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: RCDRDYPOCIKTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: SYOJIQXYKCJISC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.43
Compound (SMILES): CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIKey: PIBARDGJJAGJAJ-NQIIRXRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human factor D using C3b as substrate assessed as decrease in formation of factor B cleavage product Ba
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.42, ALogP 3.74, HBA 8, HBD 1, PSA 122.97, QED 0.27
Compound (SMILES): CCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: VMAHRUKAFXNMJV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.53, ALogP 2.6, HBA 8, HBD 3, PSA 129.57, QED 0.46
Compound (SMILES): COCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: ZURCQSWCIVUKDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 520.59, ALogP 4, HBA 9, HBD 5, PSA 159.08, QED 0.09
Compound (SMILES): O=c1c2c(oc3ccc(Br)cc13)CCN(Cc1ccccc1)C2
InChIKey: WRGPWRBWCYJJDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.25, ALogP 4.11, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: CDFSUTZDPRORMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 628.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.41, ALogP 0.25, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): N#Cc1nc(NC[C@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(CCC(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: SIFBQIMEQWYVBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and 10 uM arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.03, ALogP 7.11, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)c2c(N)onc2n1
InChIKey: VHCHSLNGRYDFEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C
InChIKey: QATCFYALLKUORE-HMAPJEAMSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.49, ALogP 2.5, HBA 10, HBD 2, PSA 135.68, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(CCCN2CCOCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FMUUXEYYENBMNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K-beta using PIP2:3PS as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 382.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 574.61, ALogP 3.28, HBA 8, HBD 1, PSA 110.3, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)NCC(=O)O)cc3)ncc2Cl)c1
InChIKey: XXROSDYUOWVLBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (695-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 496.91, ALogP 3.32, HBA 8, HBD 5, PSA 154.57, QED 0.25
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCOCC2)n1
InChIKey: DGNCYEKXMJMVGO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: CIJOVPIWGFQZFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.33, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.74
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: IMDMAPNWXDTADU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 436.58, ALogP 4.54, HBA 6, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): N#Cc1nc(NC[C@@H](O)c2ccccc2)nc(N2CCOCC2)n1
InChIKey: DLVIQZHJLFTHNM-CYBMUJFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.36, ALogP 0.73, HBA 8, HBD 2, PSA 107.19, QED 0.83
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2n1
InChIKey: IXPDKUWIQODZDM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: YJHQHKNXQGUDCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.81, ALogP 1.33, HBA 6, HBD 2, PSA 133.96, QED 0.71
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(=O)[nH]c1
InChIKey: FHDVDXXLSCUTNI-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.33, ALogP 4.33, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
InChIKey: IBKJTCAKTVORBE-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.34, ALogP 4.73, HBA 4, HBD 2, PSA 92.18, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4n[nH]c(=S)o4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: ZADYAZTTWZYTSD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomal fractions assessed as reduction in PGE2 production preincubated for 15 mins followed by PGH2 substrate addition and measured after 1 min by RP-HPLC analysis relative to control
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.07, ALogP 7.8, HBA 5, HBD 1, PSA 59.64, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FYNZPHYKPPZBFB-MSTCJZGASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.63, ALogP 4.33, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): Nc1nc2oc3ccc(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: FPHLYGOPZBJDSY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.35, ALogP 3.58, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: NZMXRUATQMDSGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 730.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.36, ALogP 0.08, HBA 7, HBD 2, PSA 146.85, QED 0.68
Compound (SMILES): CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XNBWKNWCSWBFRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 mins by spectrophotometric method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.52, ALogP 2.78, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1
InChIKey: XRCNYIUXDHNUNU-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 356.42, ALogP 5.19, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
InChIKey: BWGRDBSNKQABCB-BJESRGMDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
InChIKey: TXDUSJXSAZBDRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in human CCL20-dependent cell migration incubated for 4 hrs by Diff-Quik staining based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.52, ALogP 3.89, HBA 5, HBD 1, PSA 86.09, QED 0.68
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cn2)n1
InChIKey: IUJJCVDBXCQWRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.52, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MEBPGJFXXVRICE-OMAOVEBHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.62, ALogP 4.13, HBA 6, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIKey: XFDDQXJIFPNJKA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.61, ALogP 3.49, HBA 7, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: YDJDZARLAZSYSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using Biotin-S11S12 as substrate after 60 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.57, ALogP 5.06, HBA 8, HBD 2, PSA 120.3, QED 0.33
Compound (SMILES): Oc1noc2cccc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: CUMISUVGMQPPQZ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.23, ALogP 4.3, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 5.03, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: ZFXFSISPVAOURN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human neutrophils assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followed by C5a-induction and measured after 1 hr by fluorometer
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 7.68, HBA 7, HBD 0, PSA 57.98, QED 0.17
Compound (SMILES): N#Cc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1
InChIKey: MMOPUWHYSSYPDF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 327.3, ALogP 1.23, HBA 9, HBD 1, PSA 130.1, QED 0.65
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XPLJHFADXYVMHJ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: ZHRLWDAVZIRIHH-KESTWPANSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in human CCL20-dependent cell migration incubated for 4 hrs by Diff-Quik staining based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: HTPWVUBRJKORSV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc as substrate
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 455.51, ALogP 3.43, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: NVLPBDLHCCVMFQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human GST-tagged TYK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1722.2 nM (pChEMBL 5.760000228881836)
Descriptors: MW 382.43, ALogP 0.88, HBA 9, HBD 1, PSA 116.98, QED 0.63
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-IOPZTJAQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: XLMFBNMLEHYJGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 3.06, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: HIHWXWHTEXXRNE-IFMALSPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.51, ALogP 2.6, HBA 7, HBD 2, PSA 97.86, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UMUJLLXUJDETSQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C
InChIKey: BQCMHLUBBYCYFL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 188.23, ALogP 2.05, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1
InChIKey: NBCVGOXDQJIDNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 444.54, ALogP 4.12, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: SISMBOAQIRZVBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.4, ALogP 1.9, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-CLPMPKECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: IHQFYSBFEDCARV-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Binding affinity to C-terminal human REV-1 assessed as dissociation constant incubated for 30 mins by MST assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.46, ALogP 2.68, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: IQFPTDKQZKIGSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9YX08
Assay: Inhibition of monkey CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.45, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GXGBAGBZGRFOKT-DHMMOHEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 575.75, ALogP 6.86, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: NNPFZEIZCRKSIS-BUHFOSPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.43, ALogP 4.54, HBA 4, HBD 0, PSA 50.52, QED 0.58
Compound (SMILES): CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: ZHLFBWBIXCAZOI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.82, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIKey: ZHKXSTJFXIMBBI-DENIHFKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cc2)n1
InChIKey: QNEDIFOFDSOSLY-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 443.55, ALogP 3.6, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FOVUVYKDWJUHPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor/Metabotropic glutamate receptor 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human dopamine D2 receptor /mGluR5a (unknown origin) expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 958.33, ALogP 9.34, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(C)cc1
InChIKey: LMNCDPRRPSWTCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.43, ALogP 2.07, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(N2CCOCC2)n1
InChIKey: VAIIZXKEFCDOFC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.3, ALogP 1.46, HBA 7, HBD 1, PSA 86.96, QED 0.92
Compound (SMILES): Cc1cc(O)cc(Nc2ccnc3cc(-c4ccccn4)ccc23)c1
InChIKey: ZZXYAXZHOIKSIC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: JXWXJNZQTISLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.85, ALogP 2.41, HBA 7, HBD 1, PSA 117.17, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1
InChIKey: QHUBDROWGBQYIY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf21 cells using lipid substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.43, ALogP 4.92, HBA 5, HBD 1, PSA 77.13, QED 0.43
Compound (SMILES): N[C@H](CO)c1cccc(-c2cc(CO)cc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: RZBMRPRKHGGTKV-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a (unknown origin)
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.47, ALogP 3.04, HBA 5, HBD 4, PSA 113.01, QED 0.43
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human supersome CYP2C9 using diclofenac as substrate assessed as diclofenac 4'-hydroxylation after 30 mins by HPLC-UV detection
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39