lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CN1CC[C@@](c3ccccc3)(C1)N(C)C2
InChIKey: VCNVBJWGFMKAAT-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.43, ALogP 3.24, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: NVRPIFOUCJMRHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2Cl)n1
InChIKey: PAAZUJKETHRPFL-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.31, ALogP 3.53, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: FDOCFVSGUCYSNP-BFRWRHKQSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Inhibition of recombinant rat SK2 expressed in HEK293 cells assessed as decrease in intracellular calcium level at membrane potential -120 mV for 50 ms followed by 400 ms voltage ramp to 60 mV by whole cell patch clamp method
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 3424.19
Compound (SMILES): CN(C)/C=N/c1nc(OC[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)ns1
InChIKey: MUHHBZXGORTQGZ-FTGODIDHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K expressed in Pichia pastoris X-33 using Z-Gly-Pro-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 488.61, ALogP 4.51, HBA 7, HBD 1, PSA 80.07, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cc(C)ccc1NC(=O)N2
InChIKey: NXCQFZYPAWGNKP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.53, ALogP 3.91, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc21
InChIKey: ZURKNWPHYSZGRY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP BRD (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.47, ALogP 4.7, HBA 2, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](C)N2)c1O
InChIKey: MBRIZVKVPRBXJV-ZETCQYMHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 345.81, ALogP 1.51, HBA 6, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): Cc1nnc(C23CCC(Nc4nc(Cc5ccc(Cl)cc5)cc(C(C)(C)O)n4)(CC2)CC3)o1
InChIKey: YHXSCTVXGAMJPK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468, ALogP 5.1, HBA 7, HBD 2, PSA 96.96, QED 0.52
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(F)c3)cccc21
InChIKey: OQRCLCVCYOODBA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.38, ALogP 4.24, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccc(Cl)cc3Cl)n2)nc2ccccc21
InChIKey: IHNURZMDRUOYKZ-NKVSQWTQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 513.63 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.31, ALogP 5.45, HBA 6, HBD 1, PSA 55.1, QED 0.36
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O
InChIKey: CKEICVFLYGXFOP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.91
Compound (SMILES): Cc1nn(-c2ccc(NS(C)(=O)=O)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: IXFLVYJBOMOCRK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.32, ALogP 3, HBA 6, HBD 1, PSA 93.95, QED 0.76
Compound (SMILES): O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ncc3c(N4CCOCC4)n[nH]c3n2)CC1
InChIKey: XPYOCUNKDACBLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of human ERK8 (2 to 544 residues) incubated for 5 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.49, ALogP 2.11, HBA 7, HBD 2, PSA 99.27, QED 0.61
Compound (SMILES): NC[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O
InChIKey: PEFMMVKSJWCZHH-SVRRBLITSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 216.05
Compound (SMILES): CCCCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-BULFRSBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 in HLE cell membranes incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIKey: OEHABLKFQZZGAJ-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 516.57, ALogP 1.01, HBA 12, HBD 4, PSA 169.23, QED 0.11
Compound (SMILES): COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)cc1
InChIKey: SXXWIJHMPKKRQO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 3.58, HBA 4, HBD 4, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(CNc2nc(N3CCOCC3)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: AYRNRZISLFQQNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.55, ALogP 4.82, HBA 7, HBD 1, PSA 59.51, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: FFGRIHMJOIRMRB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 318.31, ALogP 1.79, HBA 5, HBD 2, PSA 131.98, QED 0.56
Compound (SMILES): COc1ccc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c12
InChIKey: JMUSPMIYNUKGOF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 334.73, ALogP 4.41, HBA 3, HBD 3, PSA 74.35, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cccc5[nH]4)c3n2)c1
InChIKey: QXAMZICEFFXTHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.62, ALogP 6.29, HBA 5, HBD 3, PSA 102.59, QED 0.25
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: VPEZYDNNURIHBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.34, ALogP 3.83, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Cc1onc(C(=O)N2CCc3c([nH]c4ccccc34)C2)c1[N+](=O)[O-]
InChIKey: DEWGKIXEMUCREU-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 326.31, ALogP 2.57, HBA 5, HBD 1, PSA 105.27, QED 0.58
Compound (SMILES): Cc1cc(CCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ABPFXMWOQGUVCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.28, ALogP 3.75, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): CO[C@@H]1/C(=N/O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XZPCNXORIOQSOG-SWHIWACISA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.5, ALogP 4.6, HBA 7, HBD 2, PSA 90.01, QED 0.28
Compound (SMILES): CCn1c(Cc2ccc(OC)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
InChIKey: GRKXVCGXOJBBBY-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.86, ALogP 3.38, HBA 6, HBD 1, PSA 77.73, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C#N)Cc2ccccc2)cc1
InChIKey: MHPFCDFXIDXFQK-LCFKAPMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 665.8, ALogP 5.5, HBA 7, HBD 3, PSA 137.72, QED 0.13
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: LBODRFWJLBNQFY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1070.71
Compound (SMILES): CN1CCN(c2cc(-c3cn[nH]c3)c3cc(C#CC(C)(O)c4nccs4)ccc3n2)CC1
InChIKey: QEPOWDQINRSXMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.56, ALogP 3.09, HBA 7, HBD 2, PSA 81.17, QED 0.47
Compound (SMILES): CC(C)CC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: GSXSQCOPBWLZEK-GGYWPGCISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.6, ALogP 4.65, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WZRJDCAJOKOZRD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.05, ALogP 2.72, HBA 10, HBD 2, PSA 128.5, QED 0.34
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nnc(C)o2)cc1
InChIKey: ARCGJZYSIGECIV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1nccs1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: WTLADBZSISBOLY-MHECFPHRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 4.6, HBA 5, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N.Cl
InChIKey: XUCZRJDRBBJCTE-FVGYRXGTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity Biochemical interaction (Binding assay) EUB0000341aCl ADRA1D
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): CC(C)N(Cc1ccc(-c2cccnc2)cc1)C(=O)COc1ccc(Oc2ccccc2)cc1
InChIKey: VVOQORCNWWJDPR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 452.55, ALogP 6.36, HBA 4, HBD 0, PSA 51.66, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QMUZDSKWTICVRY-MWOGZMQZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1241.47
Compound (SMILES): COc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: IZXJIBZFKKYONA-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: ICKSGIYUZRTUTJ-CZIZESTLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 547.66, ALogP 6.39, HBA 5, HBD 0, PSA 62.32, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)SC[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: GXNXSPIPCBMLLA-IDBNAGRESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 624.83, ALogP 3.8, HBA 7, HBD 2, PSA 108.05, QED 0.28
Compound (SMILES): Cc1c(C(N)=O)ccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: PVUNOEJZLPVTPG-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 618.62, ALogP 4.35, HBA 8, HBD 2, PSA 152.87, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: YUNOOMHEHSHBTQ-HFXLYGLKSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1003.28
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)OCc1cnccc1-2
InChIKey: YBOFPWRUNWZIOF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.36, ALogP 3.82, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=c1cc(CO)c2cc(O)c(O)cc2o1
InChIKey: KECFBVXAWGDJEM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 208.17, ALogP 0.7, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C1c2cccc(O)c2C(=O)C1(O)O
InChIKey: WADCFSVAUBQADP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 194.14, ALogP -0.55, HBA 5, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: SHXSRFAYYZWXFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.66, ALogP 5.01, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: OLEJXXJMESMRQJ-BAHAWPTLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.5, ALogP 2.59, HBA 8, HBD 4, PSA 118.11, QED 0.29
Compound (SMILES): CC(=O)NCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: QDSXZCXLJXFHQJ-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): Cc1cc(-c2ccc3[nH]c(N)nc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: QUWWGVAFYRLTLW-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccnc5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: VJRCWRYAORRNAN-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.54, ALogP 5.02, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIKey: SPPBZAVMUBBENC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.49, ALogP 4.59, HBA 5, HBD 0, PSA 67.81, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NCc1c(COP(=O)(O)O)cnc(C)c1O.CCN(CC)CC
InChIKey: IRDCOKJJQJXCMQ-XQQBDHJTSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 610.62, ALogP 4.89, HBA 8, HBD 7, PSA 198.9, QED 0.05
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCN1CCCCC1
InChIKey: YXGKVGCKFWARNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.42, ALogP 2.33, HBA 6, HBD 1, PSA 58.33, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: YDTAQIMOGCCTEA-MWCICDNOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 845.06, ALogP -0.49, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIKey: ACZLSQSBDOPRBQ-WCGPTHBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.69, ALogP 0.45, HBA 10, HBD 5, PSA 189.15, QED 0.27
Compound (SMILES): O=C1N=C(NCC2CC2)S/C1=C\c1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: CLGREUJBBIWZJS-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.46, ALogP 4.68, HBA 6, HBD 1, PSA 63.58, QED 0.71
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)C4CCCC4)CC3=O)cc2n1
InChIKey: OTKQBQYAOJNCKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.72, ALogP 3.79, HBA 9, HBD 0, PSA 96.69, QED 0.35
Compound (SMILES): O=C(O)C1CCN(C(=S)SSC(=S)N2CCC(C(=O)O)CC2)CC1
InChIKey: YSPRXHVWQJWIQJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.59, ALogP 2.53, HBA 6, HBD 2, PSA 81.08, QED 0.53
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(NC(=O)C(C)C)c4)snc3c2)ccc1N
InChIKey: WZLSFXBSGWJTMV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 418.52, ALogP 5.21, HBA 6, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(C)c2C)c(C)c1
InChIKey: IDQLSXBSTCSGSO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 492.64, ALogP 5.07, HBA 4, HBD 1, PSA 77.92, QED 0.5
Compound (SMILES): N#Cc1ccc(C(=O)N(CC2CCOC2)C2CC2)cc1
InChIKey: JPZDEPRCOUWPRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 270.33, ALogP 2.2, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: CCOPBVQTBWBCIK-DYEJEPNJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 469.5, ALogP 3.1, HBA 7, HBD 3, PSA 97.88, QED 0.35
Compound (SMILES): CN(CC[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: SVOHZRILCGNYEQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 514.61, ALogP 5.18, HBA 3, HBD 0, PSA 46.61, QED 0.39
Compound (SMILES): Cc1ccc(/N=N/c2ccc(N)c3cc(O)ccc23)cc1S(N)(=O)=O
InChIKey: BHTMNUWTKQFBPP-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.41, ALogP 3.5, HBA 6, HBD 3, PSA 131.13, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCCO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: CBEUWYBLXVRHHI-HGUCRSPMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 56423 nM (pChEMBL 4.25)
Descriptors: MW 1107.23
Compound (SMILES): c1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: AQUGDAJVVDHBAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 239.24, ALogP 2.27, HBA 6, HBD 1, PSA 76.73, QED 0.76
Compound (SMILES): C=C(C)COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: OGHDGEGNAGESEA-STEACBGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.33, ALogP 3.45, HBA 3, HBD 1, PSA 48.39, QED 0.83
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCCC(c2ccnc3ncnn23)C1
InChIKey: AQNSWPDLHVQTBY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.51, ALogP 3.47, HBA 6, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: WQLTXMPNLBVXFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): O=S1(=O)CCc2c(C3CC3)nn(-c3cccc(Cl)c3)c2O1
InChIKey: STLYXQDWVKOWNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.79, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): Fc1ccccc1-c1nccc2[nH]c(-c3n[nH]c4cnc(-c5cn[nH]c5)cc34)cc12
InChIKey: FKZIPAJKBCDTDE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.4, ALogP 4.7, HBA 4, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)n3C)c1
InChIKey: RZHJZBBIMVLIEA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.96, ALogP 4.57, HBA 7, HBD 2, PSA 113.22, QED 0.41
Compound (SMILES): Cc1ccc(/N=N/c2sc(N/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)nc2C)cc1
InChIKey: XTCYCQRFOBDPJH-GWDBHANASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.02, ALogP 7.19, HBA 7, HBD 1, PSA 82.31, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cnc(Cl)c(Cl)c1
InChIKey: NMAWHURGQUSRJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.14, ALogP 2.74, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cccc(OC)c3)nc2c1
InChIKey: FDJVGIRRTPMYQG-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.31, ALogP 4.07, HBA 5, HBD 0, PSA 61.56, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2ccc(F)cc2)n1
InChIKey: IQGSOJXFCBPGNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.46, ALogP 4.51, HBA 4, HBD 3, PSA 87.63, QED 0.47
Compound (SMILES): Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2C
InChIKey: BWDDSEHIWXKJRB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.48, ALogP 5.42, HBA 6, HBD 1, PSA 91.97, QED 0.48
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)cc(F)c2nc1N)c1ncc(F)cc1-n1cccn1
InChIKey: ICLFNQZXPXCTBO-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.38, ALogP 2.91, HBA 7, HBD 2, PSA 121.94, QED 0.52
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(=O)[nH]cnc21
InChIKey: OJGWXZOWVDGHDH-VEQUCWRQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING-CTD (139-379) expressed in Escherichia coli BL21(D Escherichia ) cells by isothermal titration calorimetry
Measurement: Kd = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C2CC2)c1
InChIKey: PWNGRYBTVXPJDI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.63, ALogP 4.62, HBA 8, HBD 1, PSA 107.36, QED 0.43
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccc(Cl)cc4)cc3)ccc2c1.[Cl-]
InChIKey: GAIBVOYCWRENOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.89, ALogP 5.09, HBA 2, HBD 1, PSA 42.21, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: YGYNWYGGDMZENM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.38, ALogP 4.72, HBA 3, HBD 2, PSA 40.29, QED 0.6
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccc2cccnc12
InChIKey: FMALHFGGWXYUHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 331.42, ALogP 4.02, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1Cc1csc(-c2ccco2)n1
InChIKey: HXAFEBHSOFJVNI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 343.8, ALogP 3.81, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C#N)c2)nc(-c2ccccc2)n1
InChIKey: IJFNBSAYLVYVEV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 311.35, ALogP 3.94, HBA 5, HBD 1, PSA 85.39, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: LHOJYKIPUQUFQR-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: ZBKQXBZXZYIRIU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.24, ALogP 4.75, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): O=C(Cn1cc(C2CC2)nn1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: BWPAZBCJCJMBGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli BL21 using L-tryptophan as substrate incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.36, ALogP 3.61, HBA 7, HBD 1, PSA 77.11, QED 0.48
Compound (SMILES): CCN(CC)c1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: XKFXZHBSOWUDMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.48, ALogP 3.06, HBA 6, HBD 2, PSA 89.79, QED 0.82
Compound (SMILES): CCCCCC1COC1
InChIKey: BSNGRUGHNYZZFP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 128.22, ALogP 2.21, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: HFGYQULTQNUWDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.47, ALogP 2.12, HBA 8, HBD 2, PSA 137.41, QED 0.55
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: PKMKFRACKIHNRN-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fluorescence method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 510.44, ALogP 2.97, HBA 10, HBD 2, PSA 197.71, QED 0.27
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(F)cc(Cl)c2)N1
InChIKey: LXJHGKWRADEMRJ-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 302.76, ALogP 2.04, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNCC(C)(C)O)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIKey: ZGZLNMZYTZDTFZ-ZSQPVGNWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR transfected in human HepG2 cells co-transfected with CYP3A4-Luc plasmid incubated for overnight by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 744.95, ALogP 8.24, HBA 9, HBD 3, PSA 117.79, QED 0.17
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: HULMMJVTYCFFQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.53, ALogP 5.22, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)cc3n(C(C)C)c2=O)nc1
InChIKey: FSPSTBVKYLLGIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.63, ALogP 3.52, HBA 11, HBD 1, PSA 141.85, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: NVMYFIZDBQFMRX-HKEQXEGOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-neurotensin from NTS1 in human HT-29 cell membrane incubated for 20 mins by liquid scintillation counter analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 881.05, ALogP -1.1, HBA 10, HBD 11, PSA 327.13, QED 0.06
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccco3)cc2)[C@H]1NC(C)=O
InChIKey: YRJMMPMXPGFADE-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43