lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QNSVERAEPFELCD-FEUOBOFCSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1137.24
Compound (SMILES): NS(=O)(=O)c1nnc(NCCC2CCCCC2)s1
InChIKey: OMWAOWKSUHCXGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 290.41, ALogP 1.57, HBA 6, HBD 2, PSA 97.97, QED 0.86
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(/C=C/c4ccccc4)c3)CC1=O)C2=O
InChIKey: OLLVCGYXUXFLSS-ZQZXJEMKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 780.8, ALogP 6.5, HBA 5, HBD 3, PSA 110.85, QED 0.19
Compound (SMILES): S=C(Nc1ccccc1)SSC(=S)Nc1ccccc1
InChIKey: ADUGQARJIGMYTO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.53, ALogP 5.16, HBA 4, HBD 2, PSA 24.06, QED 0.58
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cc(OC)cc(OC)c4)n3)n2)cc1
InChIKey: WIKKMZMLKRRSDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 51.28 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.54, ALogP 5.7, HBA 8, HBD 1, PSA 65.5, QED 0.41
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: JPOZVAIFLKWAOY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.88, ALogP 10.97, HBA 7, HBD 0, PSA 83.95, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc3ccccc3c2)CC1
InChIKey: QXTADKACYIMHII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.4, ALogP 2.86, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCCCCCCCC)[C@H](C(=O)NCCCCCCCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCCCCCC
InChIKey: LLGXSAHAOVUTIR-VGUKHLMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 1229.96
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1Cc1cccc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)c1.[Na+].[Na+]
InChIKey: NKCPLXBQXHTXEA-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 738.76, ALogP 4.9, HBA 12, HBD 2, PSA 196.98, QED 0.18
Compound (SMILES): CO[C@@]12Nc3cccc(CC4OC4(C)C)c3[C@]1(O)C[C@@H]1CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]3(C)[C@]12C
InChIKey: WSSPQHFLVBEQBI-FXWBJDMXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 651.84, ALogP 5.1, HBA 9, HBD 3, PSA 114.47, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccccc2)cc1
InChIKey: LGPTWMVPELUJPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): CNC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIKey: AIYGELZPUAYPJS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 466.54, ALogP 1.79, HBA 7, HBD 3, PSA 120.97, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3-c3ncc(Br)cn3)c2cc1OCCOC
InChIKey: FOVXKFDGPCLMFH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 535.38, ALogP 2.36, HBA 13, HBD 0, PSA 132.08, QED 0.21
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4cnc(Cl)cn4)C3=O)cc2)CCC1
InChIKey: CYOMWLMHUQWPLO-QGZVFWFLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.02, ALogP 2.42, HBA 6, HBD 3, PSA 133.39, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIKey: GBDFMYAYBJDFQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 2674.9 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.58, ALogP 3.36, HBA 8, HBD 1, PSA 129.75, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccc(Oc2ccccc2)cc1)OC(=O)CCCCCCCCCCC
InChIKey: ATRLXBIPMFZJOH-GYOJGHLZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 755.12, ALogP 10.49, HBA 8, HBD 2, PSA 116.95, QED 0.05
Compound (SMILES): C=c1c(C(N)c2ccc(C)cc2)cc(=C)c2[nH]c(C)nc12
InChIKey: KYDKDHYQJZTWCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.37, ALogP 2.05, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccccc3)cc2n1Cc1ccccc1
InChIKey: FWKAHZAKJZBPLY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.52, ALogP 5.02, HBA 5, HBD 2, PSA 68.76, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ASHVLCILWPMAKS-WCLCNARLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 885.93, ALogP -0.33, HBA 12, HBD 11, PSA 345.06, QED 0.06
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)cc(Cl)c1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: XSIWFZYGPJBTKA-BPPAMHLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 579.07, ALogP 4.36, HBA 8, HBD 2, PSA 76.99, QED 0.54
Compound (SMILES): CC(C)=CCOc1cc(OCC=C(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KQSSTJGSSRCFGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET-based competitive binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.48, ALogP 6.15, HBA 4, HBD 0, PSA 48.67, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OCC)c1)C(=O)CN(C)C
InChIKey: JIUNLCDZUMCCEQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 235.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 602.78, ALogP 5.21, HBA 9, HBD 1, PSA 115.81, QED 0.18
Compound (SMILES): CCSc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: IJQNEAJXLGLMAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 2.67, HBA 5, HBD 0, PSA 66.64, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)N(CCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)(C)C)c1
InChIKey: YMVNBFLPBKAWRC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 646.83, ALogP 5.23, HBA 10, HBD 1, PSA 125.04, QED 0.12
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: WDAONLCPZDOABF-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.8, ALogP 4.56, HBA 5, HBD 2, PSA 94.94, QED 0.56
Compound (SMILES): O=C(NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)C(O)c1ccccc1
InChIKey: JWHNUFAVICQFDT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.34, ALogP 5.2, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)cc(F)c2OC1C(F)(F)F
InChIKey: OYFAOYSXNIGVOR-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.14, ALogP 2.91, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1-c1cccc(Cl)c1Cl
InChIKey: UMDIPOISWYLRIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.31, ALogP 3.57, HBA 5, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: VXUMWJIENCDFKX-JRSXUWQBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 566.08, ALogP 5.53, HBA 5, HBD 3, PSA 109.58, QED 0.32
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)NN/C=C\c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: TYSQUUASSKZFBG-KTKRTIGZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.38, ALogP 1.9, HBA 7, HBD 2, PSA 119.16, QED 0.5
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1
InChIKey: OPVRMIYKTBGNKK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 11.78 nM (pChEMBL 7.929999828338623)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)CCCN4C(=O)c3ccco3)cccc12
InChIKey: HDUBITIHJNDUQR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.57, ALogP 4.89, HBA 5, HBD 1, PSA 82.86, QED 0.44
Compound (SMILES): CCCn1c(-c2ccc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2)nc2ccc(C)cc21
InChIKey: MMUHPMBMGAGMFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.61, ALogP 5.4, HBA 5, HBD 1, PSA 81.06, QED 0.37
Compound (SMILES): C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
InChIKey: GMRQFYUYWCNGIN-KWJBEKLWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(-c2ccccc2)cc1
InChIKey: ALWAFPQKUFSFNP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.45, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCCNC(=O)CS)cc1
InChIKey: FYIWSBSEDMXMFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.45, ALogP 1.7, HBA 4, HBD 4, PSA 73.47, QED 0.43
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)n2cccc2)cc1
InChIKey: CSTUFXXWJMXPHW-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) measured after 48 hrs by spectrophotometry analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 265.29, ALogP 1.51, HBA 5, HBD 0, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2Cl)s1
InChIKey: YAJQTZWBTSLGKC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.79, ALogP 4.66, HBA 5, HBD 0, PSA 60.21, QED 0.47
Compound (SMILES): CCCn1sc2ccccc2c1=O
InChIKey: CIZCWSJDCWBINO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 193.27, ALogP 2.47, HBA 3, HBD 0, PSA 22, QED 0.72
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](CC(C)C)C2)c1
InChIKey: JYUCWDGTMYUKIK-FFNNUVKFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.64, ALogP 6.78, HBA 5, HBD 1, PSA 62.24, QED 0.32
Compound (SMILES): CC1C(Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): Cc1c2cccc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: GMUUZFVHYAPQEI-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 407.58, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCC4OCCO4)c3n2)cc1
InChIKey: NELCXEWHJNTFLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.57, ALogP 3.44, HBA 10, HBD 1, PSA 112.86, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HEDMOEAQWTUYFV-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.55, ALogP 3.98, HBA 4, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): O=C(CCCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1)NO
InChIKey: QFYYIKSRHYGYGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.51, ALogP 2.86, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: IHOAJHDGKCNHMA-MMQQLJCSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 476.58, ALogP 2.19, HBA 6, HBD 3, PSA 116.58, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)c1
InChIKey: LKGFCIJGFFTAPD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 32P-labeled 63-mer F-DNA substrate preincubated for 5 mins followed by substrate addition and measured after 45 mins by autoradiography
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.47, ALogP 3.28, HBA 6, HBD 3, PSA 109, QED 0.6
Compound (SMILES): C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3OC)N2C1=S
InChIKey: PKLMMMSBUZKIKA-SIKLNZKXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 433.53, ALogP 3.81, HBA 4, HBD 1, PSA 57.8, QED 0.49
Compound (SMILES): O=S(=O)(NN1CCOCC1)c1ccc(Cl)cc1
InChIKey: GWGKIRZQGGERHS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH using 3-PG as substrate by fluorescence based analysis
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.74, ALogP 0.87, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccccc1S(=O)(=O)n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: MHTZEALPJTYBAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 478.58, ALogP 3.17, HBA 9, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): COc1cc2ccn(-c3ccnc(N)n3)c2cc1C#CC(C)(C)O
InChIKey: VNKYVVIEELPQIE-UHFFFAOYSA-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 120 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 322.37, ALogP 2.13, HBA 6, HBD 2, PSA 86.19, QED 0.71
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3ccccc3)cn21
InChIKey: ZCWPODACGNYCEE-LJISPDSOSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 0.45, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): CC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: LRXSFNGKRCOHRS-VMRCMBGLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.45, ALogP 3.98, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4C)CC3)cc2)n1
InChIKey: XHGDZUFKZCIHAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.53, ALogP 4.05, HBA 7, HBD 1, PSA 72.01, QED 0.51
Compound (SMILES): Cc1cc2c(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cnn2c1
InChIKey: UHKJKDLQUPJHIT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.35, HBA 6, HBD 1, PSA 79.84, QED 0.7
Compound (SMILES): C#CCNCc1ccc2c(c1)ncn2-c1cc(NC(=S)NCC)ncn1
InChIKey: OQLVHLAXHIVERS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.47, ALogP 1.84, HBA 6, HBD 3, PSA 79.69, QED 0.35
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccccc2O)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: UQZFYWKUHIJIEJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 416.39, ALogP 4.08, HBA 6, HBD 2, PSA 120.98, QED 0.37
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCN(c2ccccc2)CC1
InChIKey: ZKHVRKKJZLTSGJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 511.59, ALogP 4.99, HBA 8, HBD 1, PSA 87.14, QED 0.36
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F
InChIKey: IPULFSRRVIRPQW-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.27, ALogP 5.05, HBA 3, HBD 0, PSA 52.37, QED 0.28
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIKey: MILQZLWYQLCFAQ-LYKQQZMYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 608.78, ALogP 7.16, HBA 7, HBD 1, PSA 131.85, QED 0.05
Compound (SMILES): N#Cc1ccc(CC2Cc3c(cc(Br)c(OCc4ccc(-c5ccccc5)cc4)c3Br)C[C@H]2C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: SEZQYBCMJYQRAZ-VCHQGTEKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of fluorescent-labeled BID-BH3 peptide binding to Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 849.99, ALogP 8.97, HBA 7, HBD 1, PSA 139.4, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: DZHVDZDZKPUXNT-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 407.45, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)c1
InChIKey: NJOXSODFMZIZJD-CCEZHUSRSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RNA as substrate incubated for 3 mins under shaking condition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 212.25, ALogP 4.12, HBA 3, HBD 1, PSA 44.95, QED 0.75
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CC(=O)O)cc3)[C@H](N)C2)c(Cl)cn1
InChIKey: OEIDGWNYRJHLRQ-RKNFKSDXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells incubated for 18 to 24 hrs by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.96, ALogP 3.95, HBA 8, HBD 2, PSA 113.51, QED 0.54
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1
InChIKey: OHKSBENCBXMGAT-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): Cl.Cl.NCCC(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: PVJUMGYLHIZKNH-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.72, ALogP 4.26, HBA 6, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIKey: IBRPHKCUTJQHLB-VWLOTQADSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 777.71, ALogP 9.38, HBA 7, HBD 3, PSA 132.79, QED 0.13
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CC[C@@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-PKHIMPSTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2cccs2)cs1
InChIKey: YFXBEQFXOJAPBF-FQEVSTJZSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 572.69, ALogP 4.59, HBA 8, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): O=C(Cn1cc(COc2ccc(C3Nc4ccccc4C(=O)N3Nc3ccccc3)cc2)nn1)Nc1ccc(Cl)cc1
InChIKey: IERAYXWFGNNNKY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 580.05, ALogP 5.74, HBA 8, HBD 3, PSA 113.41, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1
InChIKey: NNPBSITXCGPXJC-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of GST-tagged HRAS (1 to 166 residues) (unknown origin) assessed as inhibition of mSOS1 mediated nucleotide exchange by [35S]GTPgammaS based liquid scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.32, ALogP 3.97, HBA 6, HBD 3, PSA 122.37, QED 0.29
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCCc3cccnc3)cc21
InChIKey: BXWAZDKQCBMBKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 13910 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.41, ALogP 2.04, HBA 6, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CCCO)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMMUWNZJVRMWCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 344.46, ALogP 2.19, HBA 5, HBD 2, PSA 70.39, QED 0.84
Compound (SMILES): CC[C@H](O)CNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIKey: VCCCSRKBSRKXDC-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 2.57, HBA 8, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3C2CC2)cc1Cl
InChIKey: ZQJCWKHSQYUPQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.78, ALogP 4.17, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: KUKXAXFAUAVGTP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): O=C(CCCn1cc(CNC2CCCCC2)c(-c2ccccc2)n1)NO
InChIKey: JYDCSNUDYUATTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.47, ALogP 3.26, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCC4Cc5ccccc5O4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: IISJOYYXMXFVHK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 588.76, ALogP 3.44, HBA 8, HBD 2, PSA 111.41, QED 0.18
Compound (SMILES): COc1ccnc(Nc2nn3c(C)cc(C)nc3c2C#N)c1
InChIKey: MWJHAGJIVBGATF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.32, ALogP 2.37, HBA 7, HBD 1, PSA 88.13, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc3cccc(OCc4ccc(F)cc4)c3n2)cc1
InChIKey: TYJQMXUZTVSEOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.45, ALogP 4, HBA 5, HBD 3, PSA 100.55, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(c3ccccc3)CC2)sc1C(=O)NCC(=O)O
InChIKey: LTRSIWZLHCNPNE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.53, ALogP 2.44, HBA 5, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): CC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCC1
InChIKey: MDRXKDQIWUGFQV-OAHLLOKOSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 401.42, ALogP 4.13, HBA 5, HBD 3, PSA 103.79, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2-c1ccccc1
InChIKey: HMWKWNLDAUQIGF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.45, ALogP 5.23, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4ccc(F)cc4)cc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: ZKXAOEZFHYBNIV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.46, ALogP 5.81, HBA 6, HBD 1, PSA 109.94, QED 0.3
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: JLKKIAYYHXNZIY-ABYGYWHVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 574.73, ALogP 5.2, HBA 5, HBD 1, PSA 77.92, QED 0.39
Compound (SMILES): COc1cc(OC)cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1
InChIKey: XVHOISGMBVMCAI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.34, ALogP 1.58, HBA 9, HBD 1, PSA 108.84, QED 0.68
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCCCN3CCOCC3)cc21
InChIKey: DWPUQXBHEOKVAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.45, ALogP 1.12, HBA 7, HBD 1, PSA 80.87, QED 0.65
Compound (SMILES): COc1ccc(C2CNC(c3c(F)cccc3F)OC23CCCCC3)cc1
InChIKey: AZRZFJCKUHGMNS-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 373.44, ALogP 5.08, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCn1c(N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)nc2cc(F)ccc21
InChIKey: HKWPAJSNZCTJSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRMP8 incubated for 24 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.48, ALogP 5.61, HBA 4, HBD 0, PSA 55.2, QED 0.34
Compound (SMILES): CCCNCCCNC(=O)CNC(=O)[C@H](CC(Br)C(Br)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCNCCC)NC(=O)OCc1ccccc1
InChIKey: YNELDCFOTDEPEA-TYBYDDOHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 940.78, ALogP 3.13, HBA 10, HBD 8, PSA 217.12, QED 0.04
Compound (SMILES): CCCCNc1cc(C(=O)Nc2ccncc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: RCIZFBNMFJHPFE-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Inhibition of human AQP1 water channel expressed in Xenopus laevis oocytes assessed as inhibition of AQP1-mediated osmotic swelling incubated for 1 to 2 hrs by videomicroscopy analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 3.99, HBA 6, HBD 3, PSA 123.41, QED 0.43
Compound (SMILES): CC(C)C(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: JIOMSJAFXSIVFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 265.31, ALogP 3.49, HBA 4, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC1(CCCNC(=O)/C=C\C(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NN1
InChIKey: RRQVNQVJXRJZBW-KTKRTIGZSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 542.55, ALogP 2.88, HBA 9, HBD 6, PSA 178.07, QED 0.11
Compound (SMILES): O=[N+]([O-])C1=Cc2c(Cl)cccc2OC1C(F)(F)F
InChIKey: DMRMJQAOCUNERW-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: RQJGBVDTAFXEIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3cccc(N)c3)nc2)CC1
InChIKey: ARVAZIICKRXSCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): N#Cc1cc(F)ccc1N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl
InChIKey: WMTCRPQCPOPFMA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.84, ALogP 5.78, HBA 4, HBD 0, PSA 66.22, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccccc3C(F)(F)F)cn21
InChIKey: ZOVMMPALDCRQAJ-RFQIPJPRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.33, ALogP 1.08, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): Nc1ccc2c(c1)C(Cc1ccccn1)C(=O)N2
InChIKey: NEVODZRTVWIECK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.28, ALogP 1.94, HBA 3, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): CCC(C)N(Cc1cn(CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XQVUMIZAUSGCLY-JNUPWONPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 631.75, ALogP 1.28, HBA 11, HBD 4, PSA 176.34, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JKQDVLRBURTIIP-BWAHOGKJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.94, ALogP 6.98, HBA 4, HBD 0, PSA 58.7, QED 0.26
Compound (SMILES): CCC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: XQPANGQQARNCGG-CZPFUSMVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 61.94 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.47, ALogP 4.29, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(OCCOCCOc4ccccc4)ccnc23)cn1
InChIKey: BGZNUGKGEWEOSK-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 609.66, ALogP 5, HBA 8, HBD 2, PSA 136.94, QED 0.15