lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCO/N=C1\c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIKey: XLOXSIKLUAMDGU-RCCKNPSSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Affinity Biochemical interaction: (enzymatic assay (cleavage of fluorogenic Ub-AMC substrate)) EUB0002565a USP8
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 287.28, ALogP 2.16, HBA 6, HBD 0, PSA 94.95, QED 0.42
Compound (SMILES): CCNNC(=O)c1csc(-c2cccnc2)n1
InChIKey: RRMRRJHOOJCCFB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 248.31, ALogP 1.46, HBA 5, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: MIWWARHIDNFXAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.38, ALogP 2.3, HBA 7, HBD 1, PSA 86.34, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc2[nH]1
InChIKey: MLVVOWKKUORGGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor expressed in CHO cells measured by radioligand binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.23, ALogP 2.3, HBA 3, HBD 2, PSA 78.61, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC2=CC=CC3=[N+]4[N+](=Cc5c(C)cc(C)n5[B-]4(F)F)[B-](F)(F)N23)CC1
InChIKey: HWSGUVGRRBAPDE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 571.24
Compound (SMILES): C=CC(=O)N1CCC(Nc2cccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6cnccc6c5)ccc4C)cn3)c2)CC1
InChIKey: JLONRANGHBAJIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 626.72, ALogP 6.17, HBA 8, HBD 4, PSA 141.24, QED 0.14
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
InChIKey: NLMUWPSPDSKZJC-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.43, ALogP 3.21, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: JCIGJBGCHCAMMB-DGTRGAFGSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1006.11
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccc(F)cc4N)s3)ncn2)CC1
InChIKey: FOYDGOBFRZQHEU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 2.79, HBA 9, HBD 3, PSA 112.3, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: COJPXMUVUSHTLL-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 268.32, ALogP 3.49, HBA 4, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): O=C(CCCCc1cn(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
InChIKey: AZDHPMIXKKYTJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-L-Lys (Ac)-AMC as substrate incubated for 35 mins by microplate reader analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 528.59, ALogP 5.01, HBA 9, HBD 4, PSA 137.57, QED 0.09
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3c(c2)C=CCS(=O)(=O)O3)cc1
InChIKey: YHYXOFUUNFBENI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.27, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc5cccc7ccccc57)NC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(N)=O)CSCCC6=O)nn3)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ITBAUFRJUDRSAF-LLMOLCOVSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Binding affinity to human Nectin-4 assessed as dissociation constant using 1:1 Nectin-4/CD137 by surface plasmon resonance analysis
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 5861.69
Compound (SMILES): Cc1c(O)ccc(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: HDTPGKBMQBCWBG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.8, ALogP 2.92, HBA 6, HBD 3, PSA 120.05, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: OMGNESNLXGMXAS-FHWLQOOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 690.16, ALogP 1.24, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ncccn4)nnn23)cc1
InChIKey: DSPGSHGSYQKWIW-GDBMZVCRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 1.83, HBA 7, HBD 0, PSA 68.96, QED 0.72
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: AJPGJXQUOQMWSL-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of Labeled Tracer Ligand: Table 22: This Example illustrates that exemplary compounds of the present invention bind to SOS1 and prevent a labeled tracer ligand from occupying the S0S1 binding site. The ability of a compound of Formula (I) to bind to SOS1 was measured using a HTRF displacement assay. A recombinant human SOS1 polypeptide (corresponding to amino acids 560-1049, expressed in E. Coli with N-terminal His-TEV-AviTag-SOS1 (MW=59.4 kDa) and lanthanide labeled streptavidin (CisBio) was incubated with an exemplary compound of Formula (I) (in a DMSO stock solution) in buffer (25 mM HEPES pH 7.5, 25 mM NaCl, 1 mM DTT, 0.01% Brij 35, 0.02% BSA, 0.1% DMSO). After a 10-15 minute incubation at room temperature, a solution comprised of a custom-made Cy5 labelled tracer and MAb Anti-6HIS Tb cryptate Gold (Cisbio 61HI2TLA) in buffer was added to the solution containing the SOS1 polypeptide and exemplary compound of Formula (I). After a 1-hour incubation at room temperature, the HTRF signal was measured using Clairostar plate reader (BMG Labtech) according to the manufacturer's instructions. Excitation filter EX-TR was used, and emission 1 was detected at 650-610 nm and emission 2 detected at 620-610 nm. The HTRF ratio was calculated using the formula: [emission 1/emission 2]*10000.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 430.48, ALogP 4.24, HBA 6, HBD 2, PSA 65.97, QED 0.65
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn1)CC2
InChIKey: QKTPNXWLDUSRAW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition of triglyceride synthesis incubated for 20 mins followed by 13C-addition of 13C-oleic acid pre-complexed with BSA for 120 mins by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 525.56, ALogP 6.05, HBA 7, HBD 3, PSA 130.24, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN(C)C)c4)c4ccccc43)cn12
InChIKey: PPZSTJQLZOPKBO-LGXAAPQCSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human full length His-tagged p38beta expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 679.87, ALogP 6.13, HBA 11, HBD 2, PSA 122.67, QED 0.19
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3N)ccc2N2CCOCC2)cc1O
InChIKey: DASFUHPVLAUFCK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 28045 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.53, ALogP 3, HBA 7, HBD 4, PSA 126.15, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Br)c(OC)c1OC
InChIKey: GWNQGNBUWFEIQD-XYOKQWHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.27, ALogP 4.6, HBA 6, HBD 0, PSA 87.9, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Cl)c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: KNDZHBUVHLWPPU-CIEYIMOZSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 367.84, ALogP 3.89, HBA 4, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1Br
InChIKey: WRGLRCQOQDVMSQ-MDZDMXLPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.Background activity obtained using 50 μM of (R)-1-(2-((S)-1-(4-Chloro-1H-pyrazol-1-yl)ethyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone (WO 2013150416, Example 196-A) for complete inhibition of DGAT2 was subtracted from all reactions. Inhibitors were tested at eleven different concentrations to generate IC50 values for each compound. The eleven inhibitor concentrations employed typically included 50, 15.8, 5, 1.58, 0.50, 0.16, 0.05, 0.016, 0.005, 0.0016, and 0.0005 μM. The data were plotted as percentage of inhibition versus inhibitor concentration and fit to the equation, y=100/[1+(x/IC50)z], where IC50 is the inhibitor concentration at 50% inhibition and z is the Hill slope (the slope of the curve at its inflection point).
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCCN4CCCCC4)ccc3c2)cc1
InChIKey: VUQMLDKRXLNRBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 4.76, HBA 5, HBD 0, PSA 58.38, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: HCZRQODWRFVEDA-ZDCXKQOISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 629.73, ALogP 6.76, HBA 7, HBD 2, PSA 123.27, QED 0.28
Compound (SMILES): Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-CBINBANVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1
InChIKey: GGDYDLLLKOBJEX-BCRBLDSWSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 820.84, ALogP 3.49, HBA 8, HBD 2, PSA 140.83, QED 0.16
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: IYRKHMONMSFYSC-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 398.45, ALogP 3.84, HBA 5, HBD 2, PSA 94.62, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cccc(S(C)(=O)=O)c4)cc23)C1
InChIKey: LUISUWIZDPMSLR-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.56, ALogP 3.18, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: CNTRCGCSHPFXBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 183.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MVSVAZZUVKTDED-RSAXXLAASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.42, ALogP 0.2, HBA 6, HBD 6, PSA 197.69, QED 0.14
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c3oc(SCc4nnc(-c5cccc(C)c5)o4)nc3c2)c2oc(SCc3nnc(-c4cccc(C)c4)o3)nc2c1
InChIKey: ZDNUEZVZJZFOSF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) assessed as inhibition constant incubated for 15 mins by dixon plot analysis
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 724.87, ALogP 10.39, HBA 12, HBD 0, PSA 129.9, QED 0.08
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cccc(F)c4)cc23)cc(OC)c1
InChIKey: SVFJYZVSHWUWHU-VOTSOKGWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.44, ALogP 6.53, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c2n1-c1ccc(F)cc1
InChIKey: LAKQAGYHGGECLQ-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 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.39, ALogP 7.73, HBA 3, HBD 0, PSA 30.71, QED 0.24
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: ZELWSNMQBCKLQN-MVRBIKRMSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1219.15
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(C#N)nc4)cc23)C1
InChIKey: IMJRWOZBSNKQHK-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 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.46, ALogP 3.05, HBA 7, HBD 1, PSA 94.8, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: XSCPRDRGAAQQDB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 554.02, ALogP 6.02, HBA 7, HBD 2, PSA 110.86, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N(C)C)C[C@@H]5C)nc34)cn2)CCN1
InChIKey: RWYJMMHOMKOPEY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.61, ALogP 1.79, HBA 8, HBD 2, PSA 109.41, QED 0.59
Compound (SMILES): O=C(NCCC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: VPJQBUQKSKXOTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.52, ALogP 6.4, HBA 4, HBD 3, PSA 90.12, QED 0.23
Compound (SMILES): O=C1CCCc2[nH]c(-c3ccncc3)cc21
InChIKey: FQYKIBPUNQVZRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ULZGIJQWFIUBKB-VZVHPENPSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 508.62, ALogP 2.13, HBA 5, HBD 6, PSA 157.54, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YJIZPPMGNLQGOZ-PZFBUYMYSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 726.92, ALogP 2.87, HBA 7, HBD 5, PSA 171.96, QED 0.13
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nc(C)no2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FIYQTETWNXSHTR-GRZKKUKKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.57, ALogP 5.4, HBA 5, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: QMVLDDIBAIRUIH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 589.74, ALogP 5.49, HBA 10, HBD 3, PSA 126.66, QED 0.08
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIKey: ZVHTWRPQYTXGOD-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 428.47, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: WGYQKUCNLSQDGY-SSEXGKCCSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as receptor internalization
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 932.56, ALogP 6.68, HBA 14, HBD 2, PSA 212.61, QED 0.03
Compound (SMILES): CC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1O
InChIKey: JGBBZAGIHQLINE-UHFFFAOYSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 320.41, ALogP 1.87, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: QNLUIKJYTCLSEQ-KRORINPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 781.86, ALogP 5.11, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]ccc12
InChIKey: KJBWMFFJQNBOLJ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 474.93, ALogP 5.18, HBA 6, HBD 1, PSA 79.7, QED 0.39
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZZDDLWVPLCUTER-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 388.54, ALogP 2.46, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: RWCWONWFSWXBCW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.4, ALogP 6.4, HBA 4, HBD 1, PSA 71, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ORRALXXDFMZZIR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 434.41, ALogP 3.21, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccncc21
InChIKey: JWOBKYFDOWFQBI-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.82, ALogP 3.06, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: ISBMADSLCINRLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.58, ALogP 3.36, HBA 7, HBD 0, PSA 114.5, QED 0.25
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(C)(=O)=O)c2C1=O
InChIKey: NLRPOLHEDYFDBC-LBPRGKRZSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 494.58, ALogP 2.03, HBA 8, HBD 2, PSA 139.76, QED 0.53
Compound (SMILES): CCCn1c(=O)c(-c2ccc(C(=O)NCc3cccnc3)cc2)nc2ccccc21
InChIKey: DBCAYKIMDWJZJD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human NAMPT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.47, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OZYGKRYWCXSGQB-HHWSKMPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2981.55
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: YAQDQTRKZQGBQQ-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.65, ALogP 1.58, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: OEOMRGLCJZQANT-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 485.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.61, ALogP 4.41, HBA 7, HBD 1, PSA 109.98, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZIKBROOIDUARGQ-YXKTVTGNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 962.12, ALogP -0.78, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: CLMKFAVBRRFUGX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)C1CCC(Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-HZMBPMFUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.12
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: MCEWMWAJAOMTBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) measured by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.56, ALogP 5.26, HBA 8, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1)OC1CC1
InChIKey: WNBYRVPKAWRQRZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 504.38, ALogP 6.15, HBA 4, HBD 1, PSA 71, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: SKWNFPHJLWSLJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 569.45, ALogP 6.28, HBA 8, HBD 2, PSA 103.71, QED 0.23
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: HDOBFJAGHGMUMY-NBUBIBOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): C=CC(=O)N1CC2CC1CN2c1nc(NC)nc(Nc2cc[nH]n2)n1
InChIKey: SPHKBXQHNWCHBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 698.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.38, ALogP 0.36, HBA 8, HBD 3, PSA 114.96, QED 0.67
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(Cl)cc1
InChIKey: JTOZXIOBQJXFLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.77, ALogP 3.23, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HSKMGPMYKVEFJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.58, ALogP 7.73, HBA 7, HBD 3, PSA 91.83, QED 0.19
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: VWKFOTZXLJZXCE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.75, ALogP 2.98, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: DIOZHQJSKRSLSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 574.58, ALogP 6.48, HBA 7, HBD 2, PSA 102.93, QED 0.22
Compound (SMILES): COc1ccc([C@@]2(CO)NC[C@H](O)[C@H]2O)cc1
InChIKey: ZIJKOKJAWVSURB-QJPTWQEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 239.27, ALogP -0.79, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): Clc1cc(Cl)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: DWNKUUCRZQVTHP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.42, ALogP 5.8, HBA 4, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: JSKADPJHPCAFPT-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 514.51, ALogP 5.46, HBA 6, HBD 1, PSA 77.11, QED 0.32
Compound (SMILES): Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1
InChIKey: IDOYZDKYHYCQEW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 568.1, ALogP 5.65, HBA 7, HBD 4, PSA 132.11, QED 0.23
Compound (SMILES): CNc1ncc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: BUYRHXGIDVEOCB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.46, ALogP 0.75, HBA 10, HBD 3, PSA 134.5, QED 0.38
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCc1cn(Cc2ccccc2)nn1)Cc1ccccc1
InChIKey: MHHANVFFZKSSTL-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.67, ALogP 5.01, HBA 6, HBD 1, PSA 97.19, QED 0.25
Compound (SMILES): O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: QZBSALDEUVKOGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.43, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
InChIKey: PPMFZQWMHKWFPZ-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3443.3 nM (pChEMBL 5.460000038146973)
Descriptors: MW 535.96, ALogP 4.54, HBA 7, HBD 3, PSA 113.83, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIKey: FAUBXPJKRZBEGW-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 expressed in COS cells assessed as glutamate uptake
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.62, ALogP 4.7, HBA 8, HBD 1, PSA 92.17, QED 0.28
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)cc1.O=C(O)C(F)(F)F
InChIKey: WEYBFNKYMNSUKQ-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.37, ALogP 0.87, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-c3cn(-c4ccc(OC(C)C)c(Cl)c4)nn3)cc2)C1
InChIKey: OXYWVGALKMSARL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 440.93, ALogP 3.98, HBA 7, HBD 0, PSA 69.48, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2C[C@@H](N)[C@H](O)C2)c1
InChIKey: JJMMEOSKTMMFRC-UYAOXDASSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.44, ALogP 2.81, HBA 6, HBD 3, PSA 114.85, QED 0.47
Compound (SMILES): CC(C)Cc1nc2c(N)nc3ccccc3c2n1CC(C)O
InChIKey: DWVGWUPXNPCQRM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.39, ALogP 2.75, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCCc2ccccc2)nc1
InChIKey: DDAMDJOJXKOHBK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 3, PSA 78.94, QED 0.43
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CCCC)C(=O)O)c1
InChIKey: BMRCIIZGJWUFPB-IAPPQJPRSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 644.74, ALogP 4.9, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): CCC(=O)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZOZPISMNSLEFMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3ccc4c(c3c12)CN(C1CCCC1)CO4
InChIKey: QCLAVDQVXLANOP-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE expressed in Escherichia coli BL21(DE3) pLysS
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.4, ALogP 4.49, HBA 6, HBD 1, PSA 76.05, QED 0.49
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](CO)CC1
InChIKey: VYYJXVQJCSGHTK-CZIWCDLHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 456.37, ALogP 6.3, HBA 5, HBD 2, PSA 71.17, QED 0.38