lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(-c4cncc(O[C@H]5CCOC5)c4)c(=O)n3Cc3cc(Cl)c(F)cc3F)c(Cl)cc2n1
InChIKey: QAXXWSSOJXQWSU-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.41, ALogP 3.64, HBA 10, HBD 1, PSA 121.32, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc3c(C#N)cn(CC(=O)Nc4ccccc4Cl)c3c2)cn1
InChIKey: VVXMSFRNJLHTFO-UHFFFAOYSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.85, ALogP 4.21, HBA 5, HBD 1, PSA 75.64, QED 0.57
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2C[C@@H](O)CCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: XFCVZKGTDBJYAR-PJOVVWJXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 567.09, ALogP 2.88, HBA 9, HBD 4, PSA 156.76, QED 0.41
Compound (SMILES): Cc1cc([C@@H]2CN(c3cc4c(=O)n(C)c(C(F)F)nc4c(-c4ccc(Cl)cc4F)n3)CCO2)ccn1
InChIKey: QCORCZNWCAMKCD-IBGZPJMESA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.92, ALogP 5.01, HBA 7, HBD 0, PSA 73.14, QED 0.38
Compound (SMILES): COCc1c(O)c(Oc2c(C=O)c(O)cc(C)c2C(=O)OC)c2c(c1O)C(=O)O[C@H]2O
InChIKey: STOMQASIEWTJEI-HXUWFJFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.35, ALogP 1.81, HBA 11, HBD 4, PSA 169.05, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4cccnc4)CC3)C2=O)c(F)c1
InChIKey: FYNCIRXZCMNTRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 489.55, ALogP 3.18, HBA 6, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(N3Cc4c(Cl)cc(CNCC5CCC5)cc4C3=O)c2)C[C@@H](Cl)C1
InChIKey: JPCMZAKLAQOVEZ-DXKIZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 510.47, ALogP 5.21, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: NUJUFUAPUGHGAK-HYVJGQCMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 MPro in presence of TCEP by FRET-based substrate cleavage assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 589.72, ALogP 4.21, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CNCCN(C)Cc1ccccc1Oc1cccc(Cl)c1Cl
InChIKey: GCURTAFSSBAXNO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.27, ALogP 4.44, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(OC(F)F)ccc21
InChIKey: UUHYCRXNFBAPEM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.33, ALogP 2.42, HBA 4, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: XFMGBQHOGJIPCC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.8, ALogP 3.46, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): COc1cccnc1S(=N)(=O)/C=C/c1ncccc1C(F)(F)F
InChIKey: ADPKJKBNEQXYAE-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.33, ALogP 3.58, HBA 5, HBD 1, PSA 75.93, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1
InChIKey: JSOJZFJJUREFCE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 380.45, ALogP 1.73, HBA 5, HBD 3, PSA 84.91, QED 0.56
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(F)cc1
InChIKey: WLAQFHWMYXPUFO-BDUCPHEWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.57, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@H](C(=O)[O-])O[C@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: ICUBMSJENMZZNS-CYUAIIQCSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Binding affinity to recombinant human P-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 834.82, ALogP 0.66, HBA 18, HBD 5, PSA 269.57, QED 0.12
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIKey: GYXKWVJXYABBJD-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.42, ALogP 4.53, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): Cc1cc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2cc1C
InChIKey: CSMCNNCSACKMNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.46, ALogP 2.41, HBA 9, HBD 2, PSA 127.99, QED 0.51
Compound (SMILES): O=CNc1nccc2c1[nH]c1cc(C(=O)NCCC3CCN(Cc4ccccc4F)CC3)ccc12
InChIKey: JOGDCSWZKQIXSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.55, ALogP 4.46, HBA 4, HBD 3, PSA 90.12, QED 0.33
Compound (SMILES): NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: YQXPFFWVDMBTKD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.28, ALogP 0.64, HBA 5, HBD 2, PSA 94.55, QED 0.86
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cn2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)s1
InChIKey: RCOXOOJLPHXVJG-SECBINFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.48, ALogP -0.46, HBA 12, HBD 3, PSA 195.52, QED 0.36
Compound (SMILES): C[C@@H](C[C@H](F)Cn1cc(F)c2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: PFVUYCXFRWFEEB-UWVGGRQHSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 590.43, ALogP 4.55, HBA 8, HBD 2, PSA 128.78, QED 0.29
Compound (SMILES): O=c1cc(C(F)(F)F)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: WJTWVLPVEJSTRF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.16, ALogP 5.15, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccncc4)n[nH]c3c2)c1Cl
InChIKey: PERFAPXWXXHMLZ-ZZXKWVIFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.3, ALogP 6.12, HBA 4, HBD 1, PSA 60.03, QED 0.42
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(N5CCNCC5)nc4)n[nH]c3c2)c1Cl
InChIKey: FBTAUOUBIWNEHE-XVNBXDOJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 510.43, ALogP 5.53, HBA 6, HBD 2, PSA 75.3, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: MYZCDCXIPUAOLR-HXUWFJFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 544.63, ALogP 2.99, HBA 6, HBD 4, PSA 133.99, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: KYSCKYJNMTUJPA-FIBGUPNXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by microbeta2 microplate counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 214.31, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCCc3cccnc3)cc2)cc1
InChIKey: BYRTYGNBDKXIAR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.64, ALogP 4.59, HBA 5, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3F)cc12
InChIKey: UQCZZQZWIHCFBS-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IWDJBRBANZAREQ-HCUDCNGOSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Binding affinity to DC-SIGN CRD (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 5719.11
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)n1
InChIKey: PDUDPXZEQCFLNN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.34, ALogP 3.89, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=c1[nH]c(NCC2CCOCC2)nc2cc(OCC3CC3)cc(F)c12
InChIKey: APJYWIPVBAOSET-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 347.39, ALogP 2.69, HBA 5, HBD 2, PSA 76.24, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIKey: HOPDQXHLDOEUIQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.77, ALogP 3.15, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Oc1cc(CCc2cccc(C(F)(F)F)c2)nc(OCC2CCCCO2)c1
InChIKey: CESGHSMJEWKAGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1CCCN(C)C
InChIKey: OJWKYIGIVDLVLT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 394.45, ALogP 2.99, HBA 5, HBD 3, PSA 103.69, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cncs4)c(-c4cnc(N5CC(O)C5)s4)n3)cc2)CC1
InChIKey: CPUROXROFQDVOH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 506.66, ALogP 3.4, HBA 11, HBD 2, PSA 93.54, QED 0.41
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)C1CC1)CO2
InChIKey: WEFARBCOTCXKMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.43, ALogP 3.65, HBA 5, HBD 1, PSA 89.21, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: ZVWATDICHUQBKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 412.32, ALogP 5.32, HBA 4, HBD 2, PSA 58.53, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)c1cccc(N2CCOCC2)c1
InChIKey: VCVBJQXZKKXENS-MQNHUJCZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): c1ccc(CN2CCCC[C@@H]3NCC[C@@H]32)cc1
InChIKey: MVQSUYJXDXHSTL-GJZGRUSLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET receptor (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCc4cnn(C)c4)nc3c2)CC1
InChIKey: KTOQMJBANQOBOG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.47, ALogP 2.05, HBA 7, HBD 2, PSA 105.14, QED 0.62
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCOCC3)nc2cc1OCCCN1CCCCC1
InChIKey: HYBSFHNUTGOLRK-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 554.78, ALogP 4.43, HBA 9, HBD 0, PSA 66.43, QED 0.4
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: GSMXZXYVWJAMEH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 433.46, ALogP 5.11, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2[nH]ccc2cc1Cl
InChIKey: MLLUCXZVVXQWIU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): COc1cc(Nc2ncc(-c3cnco3)c(-c3cnc(N4CC[C@H](F)C4)s3)n2)ccc1N1CCN(C)CC1
InChIKey: AZQKRESRHGWADP-KRWDZBQOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.64, ALogP 4.31, HBA 11, HBD 1, PSA 95.68, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: JQCXAUTUKXNIEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.57, ALogP 3.65, HBA 5, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C1CC([2H])([2H])N(C)C1([2H])[2H]
InChIKey: GIUCRWSFDBHBDT-RZLULAIMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by microbeta2 microplate counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 200.28, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C#Cc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: CLTNLSVYJMQWGN-VQHVLOKHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HDZMTCWNBLZKOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 916.09, ALogP 4.42, HBA 14, HBD 2, PSA 184.68, QED 0.08
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)n(C)c4)CC3)C2)C1
InChIKey: QGNKTRVGKDRABY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2c1O
InChIKey: CZHGUHAYUZIRJO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.33, ALogP 4.9, HBA 5, HBD 2, PSA 72.06, QED 0.61
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CC3NC(=O)NC3=O)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: UGUJLULIPSNSKS-ZCIFPDDUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 710.83, ALogP 2.39, HBA 11, HBD 4, PSA 174.65, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: HQBANERCERRPEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): C#CCOc1c(CN2CCOCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: STRXWCGIRKOBGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.45, ALogP 3.31, HBA 6, HBD 0, PSA 61.14, QED 0.59
Compound (SMILES): CCCN1C[C@H](C(=O)N2[C@@H](C)C[C@@H]2C)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: NAOKBQSPMHMAAP-QSLMVLCRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 363.51, ALogP 3.83, HBA 2, HBD 1, PSA 39.34, QED 0.9
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)n3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: OZVFGJJVSMIDKS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 484.52, ALogP 3.92, HBA 8, HBD 2, PSA 124.04, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)cn1
InChIKey: TZRMWSCRZQGAKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 1 hrs by fluorescence microplate reader
Measurement: IC50 = 44750 nM (pChEMBL 4.349999904632568)
Descriptors: MW 500.56, ALogP 3.63, HBA 7, HBD 3, PSA 111.97, QED 0.35
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: KCOGRWOKCHRBNP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1
InChIKey: DJZRDKBRTCDKMO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 526.68, ALogP 5.21, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CCNNC(=O)c1c(F)cc(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: GWTFCTAWFZHKKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCc2ccccc2)n1
InChIKey: QLHJWBLHCAQIAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 327.47, ALogP 5.66, HBA 3, HBD 1, PSA 42.35, QED 0.54
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cc1F)COC3
InChIKey: RUFSLGUPQVHJMD-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 512.47, ALogP 4.59, HBA 7, HBD 1, PSA 107.12, QED 0.39
Compound (SMILES): COc1ccccc1CCNc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: HIJNRPAQTVNKBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: HNXITMUSURZDEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.69, ALogP 5.03, HBA 10, HBD 3, PSA 120.95, QED 0.33
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1
InChIKey: CXGRVYASSPUCIL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.59, ALogP 3.88, HBA 6, HBD 1, PSA 98.14, QED 0.57
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-PMACEKPBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCNC(=O)N[C@H]3CC[C@H](NC(=O)NCOCCOCCNC(=O)CCCCCN4CCC(CNC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CC3)CC2)c2c1CCO2
InChIKey: FTNURFQTQIRORS-OORCAYSHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1246.39
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: OUZHXPJJWTVTAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 585.61, ALogP 3.6, HBA 8, HBD 2, PSA 126.45, QED 0.35
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCC2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: LUAHBRXGHLTXQU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.62, ALogP 4.95, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1)C(=O)O
InChIKey: MJSCILQRHQCPIX-KOMQPUFPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 514.47, ALogP 5.48, HBA 5, HBD 3, PSA 106.12, QED 0.4
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1CN1CCCCC1
InChIKey: GJVZRJZSQMLPEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3ncccn3)ccc2N1
InChIKey: VPHPLBQARMQQHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 313.38, ALogP 2.73, HBA 5, HBD 1, PSA 71.95, QED 0.53
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: CFKMKGYZQXHXDA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O=C(NCCc1cccs1)c1cc(Oc2ccc(NC(=O)c3cn(-c4ccc(F)cc4)c4ccccc4c3=O)cc2)ccn1
InChIKey: MZMDWVKYMGVLMI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human c-KIT assessed as dissociation constant by SPR analysis
Measurement: Kd = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 604.66, ALogP 6.6, HBA 7, HBD 2, PSA 102.32, QED 0.19
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: OOGOBUUIANYZRM-ALOJWSFFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 594.51, ALogP 7.64, HBA 6, HBD 3, PSA 73.31, QED 0.26
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1Cl
InChIKey: KCBAZUFYTASRQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.91, ALogP 3.96, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): COc1cccc(N2CCc3ccc(-c4ccnc5[nH]ccc45)cc3CC2=O)c1
InChIKey: AQTBUFAVKFYOEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.45, ALogP 4.37, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: ZNJDBHUMAZLEAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 408.44, ALogP 5.68, HBA 3, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BBWXDPXKFOUOQW-XPJNUEMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 378.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.47, ALogP 3.76, HBA 5, HBD 2, PSA 79.6, QED 0.64
Compound (SMILES): COc1cccc(-c2cc3[nH]nc(/C=C/c4cnn(CCO)c4)c3cc2C)c1F
InChIKey: KJSQQPHUYYKDKU-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.43, ALogP 4.05, HBA 5, HBD 2, PSA 75.96, QED 0.52
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccc(F)cc2)c1
InChIKey: FQKVTDKIHKZSHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.46, ALogP 4.87, HBA 5, HBD 1, PSA 89.73, QED 0.68
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: KQSSYEAHXRZINH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.96, ALogP 5.3, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): CC(C)(CO)CN1CCCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
InChIKey: KQCNKQHCVUWKBH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.66, ALogP 5.9, HBA 6, HBD 2, PSA 95.42, QED 0.41
Compound (SMILES): COc1ccc2ccc(OC)c(/C=C/[N+](=O)[O-])c2c1
InChIKey: UEGPKYYDLSJMDF-BQYQJAHWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 259.26, ALogP 3.1, HBA 4, HBD 0, PSA 61.6, QED 0.62
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2c([N+](=O)[O-])cccc12
InChIKey: PZIPYFLRKHZIJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.14, ALogP 3.26, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)cc(C)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: OSRYJUIRSKYLGT-GNFJTHHVSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1206.52
Compound (SMILES): C[C@H](O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: YBEUSBIJHJENDG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.49, ALogP 1.56, HBA 11, HBD 3, PSA 157.45, QED 0.35
Compound (SMILES): CCCC(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: FGHHUZUGKCWJHZ-WCRCJTMVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.34, ALogP 1.87, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): O=C1CN(c2c(O)cc(CNC3CCCCC3)cc2F)S(=O)(=O)N1
InChIKey: WTUJFUVFAUWDNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.41, ALogP 1.13, HBA 5, HBD 3, PSA 98.74, QED 0.75
Compound (SMILES): Cc1cc(Cl)c2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: ARDCWXJJOMOWKP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 342.76, ALogP 3.75, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): C=CC(=O)Oc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: RVUHIABFCDERTR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ocnc45)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: IODHFJUHYZGGAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.44, ALogP 4.44, HBA 7, HBD 0, PSA 89.94, QED 0.36