lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC1CCCC1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: OYHTXBMCDOARTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 538.53, ALogP 5.91, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIKey: ZNKAWHBEDZZJIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.53, ALogP 3.86, HBA 9, HBD 1, PSA 81.21, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccn2)cn2c1nc1ccccc12
InChIKey: MWISIRXEPKXITJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVLOWINKVPGUAP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 603.54, ALogP 6.84, HBA 8, HBD 2, PSA 82.62, QED 0.28
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(Br)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: ITXKVBNCRMALQA-FTKGLCEHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.31, ALogP 3.88, HBA 5, HBD 2, PSA 92.26, QED 0.63
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: OJTMRZHYTZMJKX-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 assessed as inhibition constant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3ncc4nc(C)n(C5CCN(C)CC5)c4c3c2)ccc1O
InChIKey: BCNFMIGYCHWHHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.5, ALogP 4.54, HBA 6, HBD 1, PSA 63.41, QED 0.55
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc21)NO
InChIKey: YGSAACBAYCKNIA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 448.35, ALogP 5.66, HBA 4, HBD 3, PSA 83.36, QED 0.22
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: HNPBVHDWBCFNHZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Activation of N-terminal his-tagged human SIRT5 (34 to 302 residues) expressed in Escherichia coli assessed as fold activation using CPS1-succ537 as substrate in presence of NAD+
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.53, ALogP 3.85, HBA 8, HBD 0, PSA 100.6, QED 0.48
Compound (SMILES): N[C@H]1CC[C@H](NC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: AOKTYMNPAGJHMH-BWHLVSMOSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.57, ALogP 3.15, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc(C(F)(F)F)cc3)cn2)cc1
InChIKey: SUXXPTABOIXEMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.48, ALogP 4.47, HBA 6, HBD 0, PSA 81.62, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: COMBCDCRFAXRAT-QDXQZTBOSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 639.75, ALogP 1.06, HBA 10, HBD 7, PSA 205.1, QED 0.1
Compound (SMILES): CC1(C)c2cc(OCCN3CCCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: PJFDUIVXIFHGSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.25
Compound (SMILES): CC(C)C(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: SLRNOPRTQOXULA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.41, ALogP 2.67, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12
InChIKey: APIGQOKYEQLSCD-FKJUYZFESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Fluorescence Assay (FRET): SARS-CoV-2 3C-like (3CL) protease fluorescence assay (FRET): Recombinant SARS-CoV-2 3CL-protease was expressed and purified. TAMRA-SITSAVLQSGFRKMK-Dabcyl-OH peptide 3CLpro substrate was synthesized. Black, low volume, round-bottom, 384 well microplates were used. In a typical assay, 0.85 μL of test compound was dissolved in DMSO then incubated with SARS-CoV-2 3CL-protease (10 nM) in 10 μL assay buffer (50 mM HEPES [pH 7.5], 1 mM DTT, 0.01% BSA, 0.01% Triton-X 100) for 30 min at RT. Next, 10 μL of 3CL-protease substrate (40 μM) in assay buffer was added and the assays were monitored continuously for 1 h in an Envision multimode plate reader operating in fluorescence kinetics mode with excitation at 540 nm and emission at 580 nm at RT. No compound (DMSO only) and no enzyme controls were routinely included in each plate. All experiments were run in duplicate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.01, ALogP 2.24, HBA 5, HBD 3, PSA 120.6, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1
InChIKey: MFTJBUNPOFWPMH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 540.61, ALogP 5.07, HBA 7, HBD 2, PSA 116.76, QED 0.33
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: LQMKUGPXORLQRW-GJMZJNTJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1193.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3Cl)nc3[nH]ncc23)n[nH]1
InChIKey: FQPRRMPEEHYYNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 668.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.81, ALogP 3.39, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): Cc1ccccc1[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: RVFKLUAKDVBSKD-LNAXGRFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc3c21
InChIKey: LVPRPVNZFJRRNR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.55, ALogP 2.88, HBA 7, HBD 2, PSA 93.42, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cn(C)nc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: CJSKEGHWGHQXBU-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.34, ALogP 5.01, HBA 7, HBD 3, PSA 109.75, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NCc3ccc(OC)c(OC)c3)cn2)cc1
InChIKey: JFUFSEXREKKJTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.45, ALogP 2.86, HBA 7, HBD 1, PSA 99.64, QED 0.53
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14986
Assay: Inhibition of PIP5Kbeta (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2)C(N)=O
InChIKey: BLCVYWUNXXAHGY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 422.37, ALogP 2.02, HBA 8, HBD 1, PSA 110.08, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UUKIPCRYYDMZJF-LVNUPDNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.57, ALogP 2.15, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: REELJZWLLLEQDH-WJOKGBTCSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.19
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YGCCORMQECCDMI-KWHBQZNLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 684.84, ALogP 1.85, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): CN(C)C(=O)c1ccc2cccccc1-2
InChIKey: CJMSEGFRPRGPCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.25, ALogP 2.49, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccccc2Br)CC1
InChIKey: BXWAJIMIRTUNLO-ROUUACIJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cc1nc(-c2cnc(N3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GZEZKJFDRQXFTI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C(C)C)C4)ncnc3s2)cnc1OC
InChIKey: UDSGAEUQLWBUJK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.53, ALogP 3.44, HBA 8, HBD 1, PSA 89.47, QED 0.64
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c(C(F)(F)F)n1
InChIKey: GZVUIQOVZOSFQW-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.4, ALogP 4.77, HBA 6, HBD 0, PSA 51.25, QED 0.42
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FHYRHQXTHUGBJV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 451.5, ALogP 3.73, HBA 6, HBD 2, PSA 88.29, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3cnn(C)c3)nc3ccsc23)CC1
InChIKey: XSBUIPXEPFHKDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 196.02 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.47, ALogP 2.72, HBA 8, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): O=C(NCCCCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: NOOXCDZBKQVHQE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.59, ALogP 4.18, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: CMKIINXZAKTAGE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 317.35, ALogP 4.08, HBA 5, HBD 3, PSA 88.85, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl)B(O)O
InChIKey: IFHQKFRCKDZQNV-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.16
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: OJTKHYDQGCGNAT-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 316.38, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): C#CCN(C)C1CCc2ccccc2C1
InChIKey: RMYGVMSRTANHJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAOA using kynuramine substrate by fluorescence spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 199.3, ALogP 2.11, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: XCRIZPKSGZTUPC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 787.02, ALogP 7.37, HBA 10, HBD 3, PSA 133.72, QED 0.08
Compound (SMILES): CCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPGOUKRVZRGTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 502.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.5, ALogP 3.27, HBA 7, HBD 2, PSA 111.38, QED 0.51
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: KHSGGNATXZXDTA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.17, ALogP 2.56, HBA 3, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2sccc12
InChIKey: USFOWTIMQWOQMO-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): COCCn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: WVRDRCYJXTWAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 2.31, HBA 6, HBD 1, PSA 83.46, QED 0.61
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(OC)c2)ccn1
InChIKey: WHMVCLXEHITTAR-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 108.59, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(OC)cc2)n1
InChIKey: NRZKNRHRBIWCCU-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 353.38, ALogP 2.09, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: YDXNAHGNJVBWFQ-OCOZRVBESA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.68, ALogP 8.7, HBA 2, HBD 1, PSA 54.37, QED 0.12
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ICNXQGIQKLFLOX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 588.69, ALogP 5.79, HBA 9, HBD 3, PSA 141.87, QED 0.1
Compound (SMILES): C[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2[C@@]1(C)C[C@H](O)C1=CC(=O)OC1O)OC1(CC3)C(=O)CC[C@@H]2[C@@](C)(C[C@H](O)C3=CC(=O)OC3O)[C@H](C)CC[C@]21C
InChIKey: CFENWGFHJZHHEX-IWCCXLCRSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to His6-tagged ENL YEATS domain (unknown origin) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 696.88, ALogP 5.17, HBA 10, HBD 4, PSA 159.82, QED 0.27
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccccc4)cc3)c2c1
InChIKey: HMMYZLXVHNXFOU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.35, ALogP 4.45, HBA 4, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CC(F)(F)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: FXBLRKJCYSRWFG-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.71, ALogP 5.81, HBA 5, HBD 2, PSA 79.26, QED 0.37
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: INVLGYOOKHRPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)n1
InChIKey: BKSVBMZEXVBOKL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.9, ALogP 4.71, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CC(C)(C)Oc5ccccc54)cc32)C(=N)N1
InChIKey: ZSZSSSHEMYULPX-FCHUYYIVSA-N
Target: Plasmepsin IX (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILG2
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMIX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 504.63, ALogP 4.86, HBA 5, HBD 3, PSA 103.75, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: RYGQVUMXCKBWTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 548.57, ALogP 4.16, HBA 7, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CC1CC[C@@](CF)(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: PYPTULRVNAIRKK-RXUIWSPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.36, ALogP 4.16, HBA 5, HBD 1, PSA 69.73, QED 0.79
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC=O)cc1
InChIKey: NBSWPCOVWWWQAK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 587.08, ALogP 3.98, HBA 9, HBD 2, PSA 118.42, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: OMGOBWUVBBDSDY-PTPGRJQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 699.81, ALogP 0.74, HBA 8, HBD 8, PSA 234.84, QED 0.17
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: GDDSKZQKRFOXKP-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.65, ALogP 1.6, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C(C)(C)C)CC3)nc12
InChIKey: TYEZOYJRIMAXMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIKey: DOGAIAZHLPAWOB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.57, ALogP 4.4, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC)ccc5n4C)CCN(C2)[C@@H]13
InChIKey: GZIPIZQXYGKJCX-MKKLKVPQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 324.47, ALogP 3.95, HBA 3, HBD 0, PSA 17.4, QED 0.83
Compound (SMILES): Cc1nc(-c2cnc(N3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBZDXFVDMRJXON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 445.48, ALogP 2.56, HBA 9, HBD 1, PSA 111.05, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: PEKRIZLXBVWBIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PETRJICRTJMLFG-XMLDZNDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 375.45, ALogP 3.96, HBA 4, HBD 0, PSA 54.45, QED 0.35
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: YZQYLOVOGNHZCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 421.59, ALogP 4.98, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: SXOIUDJAEULCBB-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 544.57, ALogP 1.22, HBA 11, HBD 5, PSA 167.79, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: UYTFDTBLSZRMME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 27660 nM (pChEMBL 4.559999942779541)
Descriptors: MW 444.54, ALogP 2.92, HBA 8, HBD 3, PSA 108.22, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: WNBOTPDRPIQGEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 515.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.81, ALogP 3.39, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)N2CC(O)C2)C1
InChIKey: WPXKEUOWZWLSTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 330.39, ALogP 0.22, HBA 6, HBD 2, PSA 88.59, QED 0.84
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2ccc(Br)cc21)NO
InChIKey: HMFZAXPQDFTGRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 516.48, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: KMCWQXGRNJJTRS-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) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.44, ALogP 5.89, HBA 4, HBD 0, PSA 47.78, QED 0.36
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H]2C[C@@H]2C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KBKHULLGXKATKS-CEXWTWQISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.99, ALogP 2.62, HBA 6, HBD 2, PSA 90.46, QED 0.68
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ZYSKXRAGBGLELB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.218 nM (pChEMBL 9.65999984741211)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4cccnc4)cc3)c2c1
InChIKey: RRTWLPROTHIDRO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: KRRLVHYAVVYHJV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCC(C)(C)C(=O)O)c1
InChIKey: FJURNNBMSYICGH-XMMPIXPASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 573.66, ALogP 5.25, HBA 7, HBD 4, PSA 151.62, QED 0.1
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCCO6)CC5)CC4)cc3)n2)cc1
InChIKey: INLABPUOFFOHBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.7, ALogP 4.75, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: AWZWOMPLEBTAGQ-VMPITWQZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)benzamido)benzamido)pyrimidin-2-ylamino)phenylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide binding to BLK in human NAMALVA cells preincubated for 1 hr followed by compound washout for three times and treated with probe for 1 hr by competitive labeling assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 683.82, ALogP 6.1, HBA 9, HBD 4, PSA 144.48, QED 0.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFRBABAIJRXKHS-IMNFJDCFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 662.74, ALogP -0.23, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cnc(-c2ccc(O)cc2)s1
InChIKey: BXHYNPCCNPFLSI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as substrate in presence of NAD+ measured after 10 mins by HPLC method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.41, ALogP 4.1, HBA 4, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: MVGXOKWCDIKZOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.91, ALogP 2.95, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): c1ccc2c(-c3ccc4nonc4c3)c[nH]c2c1
InChIKey: SQLLPCSWBAPKAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in potassium phosphate buffer at pH 6.5 using L-tryptophan as substrate incubated for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: KOWAAWFHZDQRRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.1, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1067.16
Compound (SMILES): CC1CCC(C(=O)NCC#N)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: JIKAHDKEZWAJKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 361.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): Cc1nc2cnc3cc(F)c(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: ORLGGOMJKNXZFK-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) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.52, ALogP 6.37, HBA 5, HBD 1, PSA 83.18, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: NJYJBYPNDWNZAH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.39, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.65