lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: ISNKRSCXFHHTOP-UMMOYSPJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 855.09, ALogP 11.59, HBA 6, HBD 2, PSA 122.24, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1[N+](=O)[O-]
InChIKey: CJBRXGBXOTZUOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.51, ALogP 2.29, HBA 10, HBD 1, PSA 119.19, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCN(C)C
InChIKey: YXZMDZDIYPWGCC-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 33020 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.5, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: YNVSTZBKEPBGBH-QKYXPGDISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.48, ALogP 3.54, HBA 9, HBD 6, PSA 169.69, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PDQFJLNIIQDLAX-CJWBMFQXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1596.7
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)cnc23)cc1F
InChIKey: YOTMUJXMGKBCJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.22, ALogP 4, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Fc1cccc(Cl)c1CNc1nc(-c2ccccc2)n[nH]1
InChIKey: YFJVZDLGOGONKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 DE3 using Ser/Thr-15 peptide as substrate after 60 mins by Z'-LYTE assay
Measurement: IC50 = 27143 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.74, ALogP 3.88, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: GNMWSWRBHZFPRI-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 340.39, ALogP 0.53, HBA 6, HBD 3, PSA 117.22, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: CYYKKTDEADDOKC-HJPURHCSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.47, ALogP 5.25, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: GKSJYHYFOSVYBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 insect cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.87, ALogP 7.85, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(Oc3ccccc3)C2)c1
InChIKey: RROZUMONXJGWHO-QXMHVHEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 393.44, ALogP 2.35, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3cccc(CC(=O)O)c3)ccc12
InChIKey: MSGBMLSJBAWNNR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 343.39, ALogP 4.02, HBA 4, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(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: JYFMIPSAKRBESC-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1834.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UINCQPAYCNZKNU-COHBMFBWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2066.53
Compound (SMILES): CC1CCCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: UBIWCRIKQVJXKY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 388.92, ALogP 3.93, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccc(Cl)cc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: ASBAZJSDHGVMRZ-OFQAEJFBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): CCc1cc(-c2ccc(C#N)n2C)ccc1O
InChIKey: GITYZQPQLCEMEN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 226.28, ALogP 2.83, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: YTCPGIQPAHCLSI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.6, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: GXKQOTHJSMWLBJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.56, ALogP 4.39, HBA 5, HBD 2, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5c(F)cccc5F)noc4C4CC4)CC3)sc2c1
InChIKey: SUGNFYSHAMSKEN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.55, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.33
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cccc(F)c21)NCc1ccccn1
InChIKey: IETYBEPYBOFTIR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1ccc2sc(C(=O)NCc3ccccc3)cc2c1
InChIKey: IDRJYXDQLKSYBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli using RS repeat substrate peptide after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 297.38, ALogP 3.84, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12
InChIKey: UGSJKJKBDSTHJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 481.5, ALogP 5.41, HBA 5, HBD 3, PSA 96.69, QED 0.31
Compound (SMILES): COc1ccccc1Cc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IASWZASBBQLXMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.39, ALogP 0.81, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(-c4ccccc4F)c3)cc2O)n1
InChIKey: GQDQMCVTWKPESK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.39, ALogP 4.21, HBA 6, HBD 2, PSA 88.24, QED 0.55
Compound (SMILES): Cc1ccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QWBLOIWIJRGVSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.49, ALogP 5.69, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(Cl)c(OCc2ccccc2Cl)c1
InChIKey: WLAMPHYMLNFSLG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.15, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): Cc1cncc(Cc2ccc(Sc3ccccc3F)nc2)c1
InChIKey: GWQYBTSSAHSJPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.4, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)n[nH]1
InChIKey: YSTOWQCPLIJFOU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.45, ALogP 2.92, HBA 6, HBD 3, PSA 129.73, QED 0.44
Compound (SMILES): Nc1nc(Cl)c2cnc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: JFDDMFPURVKBJR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(DE3) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.71, ALogP 1.68, HBA 7, HBD 1, PSA 87.56, QED 0.77
Compound (SMILES): O=C1CCc2cc(NC(=O)C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)ccc2N1
InChIKey: XTENERRQQYKXGN-OWWJJEGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 392.5, ALogP 4.06, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: NGISGVXESYBXNH-RONNFESSSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 803.95, ALogP 3.14, HBA 10, HBD 10, PSA 261.43, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC(O)C1
InChIKey: JQGYFDZXRAXZTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 648.76, ALogP 5.14, HBA 8, HBD 4, PSA 136.01, QED 0.18
Compound (SMILES): Clc1ccc2c(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)nc2c1
InChIKey: NBLRUHULNPZPLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.94, ALogP 6.04, HBA 5, HBD 4, PSA 94.31, QED 0.25
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1
InChIKey: QGULLYOASMJTHA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 499.16, ALogP 3.27, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): Cc1cc(OCc2ccc(Cl)cc2Cl)ccc1N1CCC[C@H]1CC(=O)O
InChIKey: DCOYDDQUSJYDSB-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.3, ALogP 5.32, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(C)(C)/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PMKIBLHYLBPREW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 556.52, ALogP 5.95, HBA 3, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2
InChIKey: SQKGMFAHVGYXKZ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.43, ALogP 1.92, HBA 7, HBD 3, PSA 142.45, QED 0.39
Compound (SMILES): CCn1c(C(=O)NC(C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: IGSRKKHYKVMUCE-LHEWISCISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 658.8, ALogP 7.77, HBA 5, HBD 1, PSA 87.79, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GRANGAXSDHYZNS-YTMVIQSQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2416.85
Compound (SMILES): CCOc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: BTMUHVSFZMDHPK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.43, ALogP 2.61, HBA 6, HBD 1, PSA 101.19, QED 0.73
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: OHVBNWWHXLNGRJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.43, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): CNc1cc(C2(C(=O)Nc3c(F)ccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3F)CC2)ncn1
InChIKey: VQGWHFBGYJKSGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.87, ALogP 5.39, HBA 5, HBD 3, PSA 96.01, QED 0.37
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: HIXLSOVLCVJNQN-VOTSOKGWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.49, ALogP 6.09, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ICJFPXXZDYBDIB-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.74
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: JIWJVZHUIAJNOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(F)c1
InChIKey: XZXOJQVOXJBVFU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.54, ALogP 3.58, HBA 8, HBD 1, PSA 101.72, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCc1ccccc1
InChIKey: XDYMNTWWEDBYRO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 298.43, ALogP 3.75, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: HKSFAGXGJFDWRL-KWGHVAAJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.23, ALogP 0.54, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): Cc1nnc(-c2cc(-c3ccc4[nH]ccc4c3)cnc2N)o1
InChIKey: NYHUATBNBRNLQG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 291.31, ALogP 3.17, HBA 5, HBD 2, PSA 93.62, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)nn1
InChIKey: HENICZDKXPFILD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 222.21, ALogP 1.06, HBA 6, HBD 0, PSA 79.76, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc5ccccc45)cc23)n1
InChIKey: KMDAPIILFLZFRB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.39, ALogP 4.42, HBA 4, HBD 2, PSA 80.48, QED 0.5
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(F)cc2)CC1
InChIKey: OCOUQAJDGFNHSQ-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 355.41, ALogP 3.91, HBA 4, HBD 2, PSA 74.94, QED 0.73
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: ZUCSOBCLXFCURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2nc(CO)c3c(=O)[nH]c(C)nn23)cn1
InChIKey: GUUWRBUMPJDXGJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.37, ALogP 0.99, HBA 8, HBD 3, PSA 134.08, QED 0.49
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: JHSUHETWKPTXFJ-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.27, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Clc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2c2ccccc2)c1Cl
InChIKey: HEFQPPRLVCDKRZ-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 48236 nM (pChEMBL 4.320000171661377)
Descriptors: MW 411.29, ALogP 6.08, HBA 4, HBD 0, PSA 34.06, QED 0.52
Compound (SMILES): C#CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: AANDQVMMLWTRLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 360.37, ALogP 1.5, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): CN(CC/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: LCPWLGAKVMIFMF-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 5.82, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CN(c1ccc(Cl)nc1)c1n[nH]c2cc(C(F)(F)F)ccc12
InChIKey: KLWKVKHHECFXTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.71, ALogP 4.4, HBA 3, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: OMJFPKKWFFRADK-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 701.85, ALogP 3.14, HBA 9, HBD 8, PSA 219.62, QED 0.04
Compound (SMILES): Cl.Cn1c(N2CCNC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: KSFFXVKXPPDTHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.42, ALogP 1.99, HBA 6, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccccc1
InChIKey: YZOHUYCCKLNIMN-AWEZNQCLSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.41, ALogP 1.13, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: NKOZTUDLFMCVOC-WLBNXXAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.59, ALogP 5.17, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): C#CCOc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: SOWWHXMBLYWYSW-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.53, ALogP 3.86, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(F)(F)F)cn4)CC[C@@H]32)C1
InChIKey: AIWVTTHGPMLGPT-UZNJFETESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 452.56, ALogP 5.49, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)c(OCc3cccnc3)ccc12
InChIKey: PMYAFYYQFDZSOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.54, ALogP 4.88, HBA 8, HBD 0, PSA 77.69, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(N(C)C)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: UJZUDKOBJGPFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC
InChIKey: QMFXQLJYFCBVFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.49, ALogP 5.58, HBA 4, HBD 2, PSA 58.92, QED 0.36
Compound (SMILES): C=CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: RLEZBGHMBKBUBW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.39, ALogP 3.48, HBA 7, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1
InChIKey: OUQACONAQJDNGJ-QFIPXVFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 623.13, ALogP 4.73, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MPPAGBZUNANNLA-AQABPWJSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 2151.64
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCN(Cc1ccccc1)C2=O
InChIKey: UQFPBBSPMHMAFE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FCQNHMZSBNMKMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.66, ALogP 5.02, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): N#Cc1c(-c2cccc3ccccc23)cc(-c2cc3c(ccc4ccccc43)oc2=O)[nH]c1=O
InChIKey: VXEAHDVCYYLOAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 440.46, ALogP 5.99, HBA 4, HBD 1, PSA 86.86, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(CNC(Cc2ccccc2)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: XJYGFGMCDYQRRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 587.47, ALogP 4.24, HBA 8, HBD 3, PSA 112.91, QED 0.3
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC2CCCC2)c1
InChIKey: NJYVMMACYXUWLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 65950 nM (pChEMBL 4.179999828338623)
Descriptors: MW 379.46, ALogP 2.37, HBA 6, HBD 2, PSA 91.34, QED 0.79
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: FLNCMMCXVVJPKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.5, ALogP 5.39, HBA 4, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ncccc21)NCc1ccccn1
InChIKey: ACIJUAXTIRFXDI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
InChIKey: WSPLOCBXBHAPIN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 599.63, ALogP 7.45, HBA 8, HBD 1, PSA 97.92, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: SZRPQGHTPYYAMI-GVLRDWILSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 971.26, ALogP -0.18, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: OPCANNYHFFOORH-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.46, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: FCCSDYKLOXTQPP-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 654.6, ALogP 5.91, HBA 8, HBD 1, PSA 103.37, QED 0.28
Compound (SMILES): O=C(CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1)NO
InChIKey: KQFHNFAHZNOHBU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.4, ALogP 1.52, HBA 6, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): COC(=O)c1c[nH]c2ncc(-c3ccncc3)cc12
InChIKey: FNFXTMMVVUNWTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 253.26, ALogP 2.41, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)(F)F)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: AABPDGGGCNSJFP-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.82, ALogP 3.2, HBA 9, HBD 3, PSA 151.19, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)ccn1
InChIKey: RJDUDNJPUMXPBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 442.42, ALogP 6, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(F)(F)F)cc1
InChIKey: RXGICOIARFRZPM-NBVRZTHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 488.53, ALogP 5.64, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(-c2cnn(CC#N)c2)n1)C1CC1
InChIKey: VJOIZFPFILRHQK-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.45, ALogP 2.61, HBA 10, HBD 1, PSA 145.22, QED 0.5
Compound (SMILES): Cc1cc(COc2cc(OS(=O)(=O)[O-])cc3oc(-c4ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c4)c(OS(=O)(=O)[O-])c(=O)c23)c(C)cc1COc1cc(OS(=O)(=O)[O-])cc2oc(-c3ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3)c(OS(=O)(=O)[O-])c(=O)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ACGYSWJGWYYGDN-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1375.18
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QMFFCYDQVJUDBI-HVUWTQPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 492.57, ALogP 2.58, HBA 7, HBD 3, PSA 106.61, QED 0.55
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(OC)c1
InChIKey: QOYSJRGYFROFDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 578.63, ALogP 4.01, HBA 9, HBD 1, PSA 117.27, QED 0.32