lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NC1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(Cl)cc43)/Nc3ccccc3/2)CC1
InChIKey: JLXGGKVBEBWDGZ-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 451.91, ALogP 2.8, HBA 6, HBD 3, PSA 109.05, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: JUMCUPDSIABGSG-VFNWGFHPSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 532.98, ALogP 3.9, HBA 9, HBD 3, PSA 104.54, QED 0.46
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: NULQBKAXJRXMGQ-ICSRJNTNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 430.29
Compound (SMILES): Cc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: AMRQEGPJNBPVHP-VUASXRTNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 383.45, ALogP 4.2, HBA 3, HBD 0, PSA 54.45, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1ccccc1
InChIKey: CFSRLUGJCGONGU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 244.25, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: OYWKHWVAFXYSMV-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.53, ALogP 3.11, HBA 10, HBD 0, PSA 102.16, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIKey: MAACLNKBFOTDTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: SZSUVLBJSWOXIX-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.37, ALogP 6.58, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: QSDAZOGZAFZJKU-VJDACXOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.58, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cnn(-c2ccccc2)n1
InChIKey: XTMNZNHZKMLCFF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 296.31, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12
InChIKey: PCAWJIMDNGAMRA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 274.32, ALogP 2.18, HBA 3, HBD 2, PSA 74.95, QED 0.9
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: CQDGHPGHRDLMBC-KAYWLYCHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.57, ALogP 3.71, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: WADXPQMUTSVGAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): O=c1[nH]c(Cc2cc(O)ccc2Oc2ccccc2Cl)no1
InChIKey: FTXROWZKXDEZKT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.72, ALogP 3.11, HBA 5, HBD 2, PSA 88.35, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: PXKDXQYLENYGCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 494.43, ALogP 5.47, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC=C(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: WLQQISMLFAWNEA-OXQOHEQNSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468, ALogP 3.97, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc3ccccc3c2-c2ccc([18F])cc2)cc1
InChIKey: KOYUROFZGQHJJX-LRFGSCOBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.41, ALogP 3.48, HBA 4, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)c(C3CC3)c2)ccn1
InChIKey: LWAOLQIWVBZQLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.56, ALogP 4.95, HBA 4, HBD 2, PSA 101.73, QED 0.45
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCOCC4=O)cn3)c21
InChIKey: MBDFURBNMPAMJT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 437.41, ALogP 2.77, HBA 6, HBD 2, PSA 96.45, QED 0.65
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FNWJTKORFPPIAM-QTQZEZTPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE in human HCT-116 cells incubated for 1 hr by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.5, ALogP -0.21, HBA 11, HBD 4, PSA 185.04, QED 0.33
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-PALRNTPVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O
InChIKey: YJVJFNNRYTWVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.26, ALogP 1.77, HBA 4, HBD 2, PSA 78.61, QED 0.67
Compound (SMILES): Cc1cccc(C2NCCc3c2[nH]c2ccc(O)cc32)c1.Cl
InChIKey: GVBPCQIHGUTISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: SVLLCBRZYCZYMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.93, ALogP 5.86, HBA 6, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: UXPONYQLKCUMSK-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: NYQOWDCWPBGAEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.56, ALogP 2.9, HBA 6, HBD 1, PSA 65.48, QED 0.72
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: KAEWMUHPVXSHMZ-ODLFYWEKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.84, ALogP 3.29, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)c2c(c1)OCO2
InChIKey: BXGOCWHGJUHMMD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 254.25, ALogP 2.43, HBA 5, HBD 2, PSA 72.06, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)/C=C/C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OARRRJMBVLTHME-OMZBKJOOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1188.48
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: SPVTVHLKNQDYED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: QHVWUQNZLCAIFO-GSDHBNRESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.65, ALogP 3.06, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(NCCCO)nc3c2cnn3-c2ccccc2)c1
InChIKey: ALKLEJFDIFUWAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.45, ALogP 3.66, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: RENPDYVOYXZYRP-SDXCNODLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 assessed as inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1171.27
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O
InChIKey: MVHXINROGSSELN-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.22, ALogP 4.73, HBA 4, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-OAHLLOKOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2CC1CCCCC1
InChIKey: PSVGFVCWRYFXGM-QUCCMNQESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.5, ALogP 2.94, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1)C1CC1
InChIKey: ZGJPEVGMGPUSJY-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 337.78 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.92, ALogP 3.9, HBA 7, HBD 3, PSA 113.83, QED 0.45
Compound (SMILES): CC[C@@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
InChIKey: HPJVZSVEIGCFJP-GOSISDBHSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: ZCJBTVKDUCCWKY-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 664.83, ALogP 3.63, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc1CC2
InChIKey: DCDHLZQZFDFFHL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 345.04 nM (pChEMBL 6.460000038146973)
Descriptors: MW 522.38, ALogP 7.69, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: GGYZEYHYWHBAKR-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 665.8, ALogP 3.94, HBA 10, HBD 3, PSA 131.34, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: YCANDZAEAZGGNT-CKMXMFDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 580.38, ALogP 0.83, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZIQMWXSNQCJESQ-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): O=C(NCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: SBUMQHNOHGSMGP-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 893.1, ALogP 4.75, HBA 7, HBD 5, PSA 177.25, QED 0.09
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HKFLEDCNJFJMQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.53, ALogP 4.06, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): CCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: MMUPSFVFBRAVOH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 598.7, ALogP 4.71, HBA 10, HBD 1, PSA 84.45, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1
InChIKey: IGFXLLZDACGNOA-VURPSTOHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 503.94, ALogP 1.74, HBA 10, HBD 3, PSA 127.3, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: BOHGAMFJXLBMRS-YOBLAHPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3267.66
Compound (SMILES): N#Cc1ccccc1Oc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VLHOIKJZIFODTH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.33, ALogP 4.29, HBA 4, HBD 1, PSA 74.59, QED 0.61
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3ncc(F)cc3F)cnc21
InChIKey: ISRXKAWIPSNRQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 2.76, HBA 7, HBD 3, PSA 132.94, QED 0.48
Compound (SMILES): CC1(C)COc2cc(F)ccc2C1O
InChIKey: HFAUOYIPDOQJFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 196.22, ALogP 2.28, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: CLBDTZNPSUWWJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 497.65, ALogP 4.36, HBA 8, HBD 3, PSA 88.24, QED 0.36
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC12CC2
InChIKey: CPRJDQUHIKJKEF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MCVTXQFMNJUSTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 497.57, ALogP 3.4, HBA 7, HBD 1, PSA 112.12, QED 0.23
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCNC4=O)cc3)c21
InChIKey: SLXXWNWVARCDMA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.41, ALogP 3.01, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)nc2)CC1
InChIKey: WSVXHZUMXANBHW-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.52, ALogP 1.3, HBA 11, HBD 2, PSA 163.1, QED 0.42
Compound (SMILES): Cc1cc(-c2[nH]c3cc(F)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: MFBSGNLSOOTPMO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: ZKQWBIBGYRHIPV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 10.78 nM (pChEMBL 7.96999979019165)
Descriptors: MW 527.63, ALogP 3.95, HBA 8, HBD 2, PSA 106.11, QED 0.28
Compound (SMILES): CC(=O)N1N=C(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(F)cc1
InChIKey: LEMJSYMGTTYKTD-RDYGGXDKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human prostate SRD5A1 incubated for 60 mins by scintillation counter
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 476.64, ALogP 6.34, HBA 3, HBD 1, PSA 52.9, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cc(OC)cc(OC)c4)cc23)cc(OC)c1
InChIKey: DXJLEIVEYFLNDY-AATRIKPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.5, ALogP 6.41, HBA 7, HBD 0, PSA 80.27, QED 0.25
Compound (SMILES): CN(Cc1ccon1)Cc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: JLGFQDAIXIWDPE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.85, ALogP 4.88, HBA 5, HBD 1, PSA 62.39, QED 0.54
Compound (SMILES): O=C1OC(Cc2ccc(C(F)(F)F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: UAGVMICYRSNYFK-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.36, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(=O)NC[C@@H](C)Oc1ccc2ncc(-c3cc4ccc(O)cc4o3)n2n1
InChIKey: UMMWOVSZRFTRPV-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (unknown origin) expressed in Escherichia coli BL21(DE3) using 5-FAM-TATKSGSTTKNRFVV-NH 2 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.38, ALogP 2.75, HBA 7, HBD 2, PSA 101.89, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LBJCFYRWIGIUNI-KQFASMHKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 4704.26
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)cc1
InChIKey: WVYHDFDOBCBKGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.5, ALogP 3.2, HBA 7, HBD 2, PSA 112.28, QED 0.65
Compound (SMILES): CCN1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C)c2C1=O
InChIKey: DGGZIRYFUXUEIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 390.45, ALogP 2.15, HBA 6, HBD 2, PSA 105.62, QED 0.71
Compound (SMILES): COc1ccc(CN2C[C@@H]3OCc4c(-c5ccccc5F)nnn4[C@H]3C2)cn1
InChIKey: DFXPKDVTVWXDDK-WMZOPIPTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 2.44, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): Fc1ccc2[nH]cc(CNCC3(N4CCC(F)C4)COC3)c2c1
InChIKey: RNHPSRLXONDBGQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.37, ALogP 2.21, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cccc(Cl)c2)n1
InChIKey: LUYFMJAPJIUXRA-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 536.9, ALogP 2.3, HBA 10, HBD 3, PSA 131.34, QED 0.33
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: JGKXAVJTPQOZET-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 4.6, HBA 8, HBD 1, PSA 103.18, QED 0.52
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1(F)F
InChIKey: LTHRPAUWMGWLEQ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.35, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccccc4)C[C@H]2CCC(=O)N13
InChIKey: XJYVCBMQCHHPSW-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.46, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2n1
InChIKey: NWDCVIJLQIDCBY-ULQDDVLXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.59, ALogP 2.38, HBA 10, HBD 2, PSA 127.68, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: LZAAIKZDZIQENI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 572.73, ALogP 7.35, HBA 6, HBD 0, PSA 81.35, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HUAZIQKZKFNJLA-YSEMLTDISA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 986.16, ALogP 0.63, HBA 12, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): C#CCN(C)CCCOc1ccc(NC(=O)CCCCCCC(=O)NO)cc1Cl
InChIKey: YZQSYKHLPBHLSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): Cc1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: PMKDNYIAXGCHEA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 305.79, ALogP 3.97, HBA 5, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4ccncc4)c3)cc2)cc(C)c1Cl
InChIKey: XMBWBGFPDGLWAW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)cc1
InChIKey: YEEQWZJTQYWXKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 336.27, ALogP 4.1, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: FNCLKJPMEFPXOR-QFACEVIFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human N-terminal domain of Galectin-9 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 533.33, ALogP 2.29, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: WHEOROSMGIWJSB-XMMPIXPASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.55, ALogP 4.82, HBA 6, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCS3)c1
InChIKey: VPSPBDWFZHKYBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M mutant expressed in baculovirus expression system using CAGAGAIETDKEYYTVKD as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 589.72, ALogP 5.87, HBA 9, HBD 2, PSA 97.2, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)c(Cl)c1
InChIKey: NGJQYQBMVLBYEG-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 462.85, ALogP 1.45, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1
InChIKey: NAYXGFSGXGZZCZ-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.34, ALogP 2.38, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): Cn1ccc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c1
InChIKey: XQSIJYWHJXLYDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.84, ALogP 6.3, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(-c2nnn[nH]2)c1
InChIKey: GVHWWWYNDRLVMD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.69, ALogP 3.02, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): Nc1nc(Nc2ccco2)nc2sc(Cc3cccnc3)nc12
InChIKey: JQEUVIGFWWXQIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human A2A receptor assessed as inhibition of selective agonist-induced cAMP production
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 324.37, ALogP 2.99, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): Cc1cc(Br)c(F)cc1[C@H]1C[C@H]1N
InChIKey: PTHUNDRPMGKZPH-GMSGAONNSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 244.11, ALogP 2.71, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2cc3ccccc3o2)cc1OC
InChIKey: PHCDGYQTXVZSOO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.46, ALogP 3.7, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): CCO[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21.[Cl-]
InChIKey: LMPBSQPFNJARHJ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.43, ALogP 3.81, HBA 2, HBD 0, PSA 16.35, QED 0.66
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: FGGVZLMILAHJIQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 525.03, ALogP 7.43, HBA 7, HBD 2, PSA 71.45, QED 0.26
Compound (SMILES): Cc1cccc2c(CNCC3(N4CCCC4)COC3)c[nH]c12
InChIKey: PMQDWDIYBSIPSN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1
InChIKey: FQGJJTLZMYEHRS-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.53, ALogP 3.18, HBA 11, HBD 4, PSA 165.74, QED 0.21
Compound (SMILES): COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)C(C)Cc3nn(C)c(-c5ccccc5)c3-4)n2)CC1
InChIKey: KUQOZTZPJMJBMT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse IGF1R knockout MEF cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.68, ALogP 3.41, HBA 10, HBD 1, PSA 89.16, QED 0.35
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(Cl)cc1Cl
InChIKey: RZGVUGDKIXTIMM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to LPA2 receptor (unknown origin) by free solution assay-compensated interferometric reader (FSA-CIR) technique
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.25, ALogP 4.28, HBA 7, HBD 3, PSA 121.83, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN1C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: ZNLFZOQWYGJORW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.48, ALogP 1.36, HBA 10, HBD 3, PSA 162.24, QED 0.48
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: LSANYLYYQMSXQA-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.33, ALogP 1.86, HBA 4, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): N#Cc1ccc(-c2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
InChIKey: DHPIMHFFFCMLQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4.03, HBA 4, HBD 0, PSA 49.03, QED 0.71