lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c(Cc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c[nH]c2c1
InChIKey: GMFZVTMXLMZUKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.43, ALogP 5.42, HBA 3, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CCCCN(CCCc1ccc2ccccc2c1)CCC1CCCCCC1
InChIKey: KMKCXYMLJIFEDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 365.61, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VWXCQCAVLRAQIE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccco1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFNBRURSYGJOHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Antagonist activity at sigma1 receptor (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: HJZVUTWIGFSFAU-FYWFTIDTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 1690.89
Compound (SMILES): O=c1[nH]cc(CCc2ccc3ncccc3c2)[nH]c1=O
InChIKey: BPUPUNPLSNHPCK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 267.29, ALogP 1.4, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: UOWCFPMSEGDWJC-VTGDPKQBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1019.21
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1ccccc1Nc1ccccc1
InChIKey: ULUZMZIGEAYRRK-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.43, ALogP 4.5, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(CO)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AKJXZRVRLGIUGZ-LUEXPKKASA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 79680 nM (pChEMBL 4.099999904632568)
Descriptors: MW 712.78, ALogP 5.3, HBA 11, HBD 3, PSA 174.21, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOC1)NC2=O
InChIKey: MPTVKHPVPLKIIA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 483.45, ALogP 4.57, HBA 5, HBD 2, PSA 89.55, QED 0.57
Compound (SMILES): CC1(C)CC1C(=O)Nc1nc2cc(Oc3ccc(F)c(NC(=O)Cc4cccc(OC(F)(F)F)c4)c3)c(F)cc2s1
InChIKey: ZUJICRJBVQBLHH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 591.56, ALogP 7.43, HBA 6, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(C)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: WYDUAJYTVYZBRM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 566.53, ALogP 6.68, HBA 6, HBD 1, PSA 62.11, QED 0.27
Compound (SMILES): C(#Cc1ncnc2ccccc12)c1ccccc1
InChIKey: ZVBDVBWPZLPSRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.27, ALogP 3.03, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)N3CCN(CC#Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
InChIKey: DCABTPQVQUMNRP-VDPPVSKHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 889.03, ALogP 4.79, HBA 12, HBD 2, PSA 189.19, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2)cc1
InChIKey: SCGWKBMWFSPEHE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 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 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.53, ALogP 5.93, HBA 6, HBD 1, PSA 114.14, QED 0.35
Compound (SMILES): CCC(C)(C)C(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
InChIKey: YCCZLDSNOJPFRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 275.35, ALogP 3.04, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: DKECEPHCYVFFOW-VQHVLOKHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 269.26, ALogP 2.58, HBA 4, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1OCCN1CCNCC1
InChIKey: URLSFBBPBZDSKS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 1.25, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2cc3ccccc3[nH]2)c1C
InChIKey: PBKLFRILAJNBRX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 5518.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 252.32, ALogP 3.98, HBA 1, HBD 2, PSA 48.65, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
InChIKey: QVPHYLGGPUFPEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: WSZZLVNYBNWVDL-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.42, ALogP 4.36, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)nc1
InChIKey: CKJVOQAEXQOUNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.66, ALogP 6.45, HBA 7, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): Cn1nccc1-c1cnc(N)c2c1CCN(C1CCCCC1)C2=O
InChIKey: COAPRSZXUXRWHA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2F)n1
InChIKey: DQFXWKVASMNKLV-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.89, ALogP 2.44, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)nc2)C2CCN(C)CC2)cc1
InChIKey: NLNJPUVDBXPERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.55, ALogP 4.06, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(C)c1c(-c2ccnc(C(F)(F)F)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: AQGAQCUFGPSJCB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.45, ALogP 5.84, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: OKGLBSJVBKAPTH-INIZCTEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.48, ALogP 5.28, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(N)s5)CC4)nn3)nn2)cc1
InChIKey: AXFWQFFIFOXXLH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 2.21, HBA 13, HBD 3, PSA 161.89, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@@H]4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system 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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
InChIKey: PCBKRGDPGXQWHV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 166.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(Cl)cc2)oc1C
InChIKey: SFBUVIPHIDIOPW-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 265.7, ALogP 3.48, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): CC#CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIKey: MUIPDOMCWNPVJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.7, ALogP 5.89, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: XURPJONKVFTNBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccco4)cn3)ncc2Cl)c1
InChIKey: ZPXVVWBRFQBCJI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.81, ALogP 6.29, HBA 6, HBD 2, PSA 75.87, QED 0.39
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C3CC3)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: WPQVOYLMQKBLGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 652.22, ALogP 6.74, HBA 10, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): O=C1c2cc(Cl)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Oc8ccc(OCc9cn(CCCN%10C[C@H](O)[C@@H](O)[C@H](O)[C@H]%10CO)nn9)cc8)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
InChIKey: YPWXPSNTZOGYSJ-JVMLLWQNSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2170.67
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(C(F)(F)F)cc1
InChIKey: XPBOMFKMOAAQIV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 595.67, ALogP 5.75, HBA 7, HBD 2, PSA 82.34, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(C#N)c3cc(NC(=O)c4cc(=O)[nH]cn4)ccc32)cc1
InChIKey: GRHISBGPVBEJJR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.19, HBA 5, HBD 2, PSA 103.57, QED 0.51
Compound (SMILES): COc1c(/C=C/c2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cnc2ccccc12
InChIKey: WEOVEFLSZNJWGH-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 560.62, ALogP 6.43, HBA 5, HBD 1, PSA 57.7, QED 0.28
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: MKSLCIKUHWNNBM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.48, ALogP 6.28, HBA 4, HBD 1, PSA 76.74, QED 0.32
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccc[n+]2[O-])CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: ZYROPHDCLDVMMH-NEEKEDPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 730.73, ALogP 5.36, HBA 8, HBD 1, PSA 109.49, QED 0.17
Compound (SMILES): Cn1cc(Nc2nc(NC3(C)CC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: JFENAOLGJWVSCK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.39, ALogP 2.53, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIKey: WALAECWNQSIPAM-SJCJKPOMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.93, ALogP 2.99, HBA 10, HBD 2, PSA 152.63, QED 0.46
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1
InChIKey: QSIGJISDQQMQLD-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 505.64, ALogP 1.12, HBA 7, HBD 4, PSA 128.2, QED 0.36
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KMINHKPRVBVGTB-GOAMFRDGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 793.92, ALogP 4.16, HBA 6, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1
InChIKey: MDBWZAGCBGPXST-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.47, ALogP 4.33, HBA 7, HBD 2, PSA 112.5, QED 0.57
Compound (SMILES): CC[Si](C)(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QJWKWXCDGBCZSA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.37
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)c(OC)c4)cc23)C1
InChIKey: IYRCVMXWPLHVMY-AWEZNQCLSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.52, ALogP 3.8, HBA 7, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PVPNFEKZUBZJJP-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.4, ALogP 2.05, HBA 8, HBD 4, PSA 156, QED 0.4
Compound (SMILES): N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccccc1
InChIKey: HQNIFGCWPZXASY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 331.33, ALogP 3.29, HBA 5, HBD 1, PSA 96.1, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3C)CC1)C2
InChIKey: ZWMZOJCZWYACOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.57, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc(F)cc3)cs2)cc1
InChIKey: GUWQPNHZDNMMHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.53, ALogP 5.47, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): N#CC1CCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CB(O)O3)n1
InChIKey: BWQPNCWENITYQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.19
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C(C)(C)C)cc12
InChIKey: HLSIDWWRICRQTA-NYVOZVTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.69, ALogP 2.88, HBA 7, HBD 4, PSA 155.69, QED 0.29
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIKey: WAYUODJKGLZQFI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.59, ALogP 5.37, HBA 3, HBD 1, PSA 66.48, QED 0.36
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1F
InChIKey: XZMMZLFDMWHQTB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.46, ALogP 2.96, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1F
InChIKey: FVCQZDADSCVUOD-QGZVFWFLSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.58, ALogP 4.79, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)c1
InChIKey: KATJSKRLVCHNNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor assessed as inhibition constant
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 379.5, ALogP 3.72, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccnc(-c2ccc3c(c2)c(C#N)cn3C(C)C)n1
InChIKey: QUQJWLNCLBLEFD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.56, HBA 5, HBD 0, PSA 63.73, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2)n(C2CCS(=O)(=O)C2)n1
InChIKey: XPFVAGIHKLBHBE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.31, ALogP 2.33, HBA 6, HBD 1, PSA 90.29, QED 0.79
Compound (SMILES): CCc1cc2ncc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: CEJMJSUDCBTVDD-ROUUACIJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.5, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1F
InChIKey: RKMDRKRDEJNITB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.8, ALogP 5.46, HBA 6, HBD 1, PSA 107.5, QED 0.33
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VPTAKNRDGAVVAF-WQLQHLIKSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) WIN site using 10mer-Thr-FAM probe incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 807.44, ALogP 6.38, HBA 8, HBD 6, PSA 160.93, QED 0.06
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc4c(c3)OCO4)cc2c1=O
InChIKey: FJBTXAJOXJXYPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 475.47, ALogP 4.67, HBA 7, HBD 0, PSA 75.99, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](C)O)cc4)c3n2)cc2c1CCN(CCN1CCOCC1)C2
InChIKey: BGDTZFMUPNTMET-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.72, ALogP 3.74, HBA 7, HBD 2, PSA 97.82, QED 0.33
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3S(C)(=O)=O)n[nH]2)C1
InChIKey: XLKQEANBUUJYHI-GOEBONIOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 448.55, ALogP 2.77, HBA 6, HBD 3, PSA 130.25, QED 0.6
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(C)c1.Cl
InChIKey: VZIOAPCYEDLAAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 310.83, ALogP 4.67, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1
InChIKey: CEDIAVUISYTDCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in human NCI-H1975 cell
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): Cc1ccc(C[C@@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-QGZVFWFLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i 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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.19
Compound (SMILES): Br.Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCCN1CCOCC1
InChIKey: OFXKPOFBKPYJJU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human recombinant GLS-1 by measuring glutamate production incubated for 1 hr by fluorescence based multimode plate reader method
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.59, ALogP 5.56, HBA 6, HBD 1, PSA 58.97, QED 0.31
Compound (SMILES): C[C@H](O)c1nc2ccccc2[nH]1
InChIKey: XZHWEHOSQYNGOL-LURJTMIESA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 162.19, ALogP 1.62, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NNCCC(=O)c2ccccc2)cc1
InChIKey: GUBBLYPUWQFMMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.39, ALogP 1.52, HBA 5, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LKGBPIGPMZZXRO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.37, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VRVDYUWSVHOTGX-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 897.09, ALogP 5.44, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: HVVMTMJHTVAIOM-KRWDZBQOSA-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 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.44, ALogP 4.04, HBA 7, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(F)(F)F)CC2=O)c(C)c1
InChIKey: GEIMAPPZPZOTHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.51, ALogP 2.68, HBA 6, HBD 0, PSA 78.87, QED 0.5
Compound (SMILES): Nc1ccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc1
InChIKey: BFTIMWRGRPQQBT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.47, ALogP 2.63, HBA 5, HBD 3, PSA 100.35, QED 0.58
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)C1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JHJRUXZPHLVEIG-JWNBQHQMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 886.07, ALogP 7.26, HBA 7, HBD 3, PSA 137.15, QED 0.11
Compound (SMILES): 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: BLKMQORFEGZMPK-ZPBGSLHZSA-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 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 698.87, ALogP 2.24, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: ZPULEGGSRCNANN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 241.47 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.52
Compound (SMILES): CS(=O)(=O)NCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: XYCGPVCHBXNNAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.57, ALogP 4.33, HBA 5, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: LOOFBLJETYWAIL-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.66, ALogP 1.84, HBA 5, HBD 4, PSA 133.47, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZVGUJQCUVQDHDC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.58, ALogP 4.34, HBA 9, HBD 2, PSA 114.63, QED 0.23
Compound (SMILES): N=C(N)c1ccc(OC2CCCC(Oc3ccc(C(=N)N)cc3)C2)cc1
InChIKey: AFSXUHKGYUUYKN-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 3.02, HBA 4, HBD 4, PSA 118.2, QED 0.47
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: CXYVYGXMFQSTKH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.69, ALogP 4.45, HBA 6, HBD 1, PSA 98.56, QED 0.44
Compound (SMILES): CN(C)CCNc1ncnc2c1[nH]c1ccccc12
InChIKey: KZFHGBQJNVSGMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cell membrane vesicles using phospholipase C-gamma-1 as substrate incubated for 10 mins by scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.08, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): Cn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: IRRZWWOOMULOIA-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 5.52, HBA 5, HBD 1, PSA 64.32, QED 0.29
Compound (SMILES): CNc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: GNVGZNTWMDXJQD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.46, ALogP 3.47, HBA 7, HBD 3, PSA 100.66, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RYJNFZHRIUROTH-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1598.79
Compound (SMILES): O=C(O)CCOc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12
InChIKey: UEGGALCZLOFABG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.41, ALogP 4.3, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIKey: ZWTUBJWWGBYCRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.66, ALogP 5.49, HBA 4, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CC(C)(C)/C=C(\C#N)C(=O)Nc1cccc(-c2nn(C(C)(C)C)c3nc[nH]c(=O)c23)c1
InChIKey: JDRWCDDIVRJHHC-RVDMUPIBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.5, ALogP 3.98, HBA 6, HBD 2, PSA 116.46, QED 0.49
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncccn5)c(C)nc4N3)C2)c(Cl)cn1
InChIKey: AHFRNFYONJRGRW-BZQUYTCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.98, ALogP 4.04, HBA 7, HBD 1, PSA 93.13, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: XJAJDOWMQVDEOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 619.05, ALogP 7.33, HBA 6, HBD 2, PSA 86.52, QED 0.22
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(F)c(F)c3)CC2)c2ccccn12
InChIKey: ICHQZOZDZUGUJC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 477.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.43, ALogP 4.1, HBA 4, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): Cc1ccc(Nc2cccc(Cl)c2C)c(C(=O)NCc2ccc(O)c(F)c2)c1
InChIKey: OUVQSNGVGHZLSN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.87, ALogP 5.48, HBA 3, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccsc12
InChIKey: QLKDLZBJSBFRQN-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-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCCCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: RJKMVXBYJRMIEM-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.53, ALogP 5.64, HBA 6, HBD 1, PSA 86.73, QED 0.45
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: LOKRCIGUPSXJKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.5, ALogP 4.59, HBA 6, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CN(C)C5)cc4)cc3c21
InChIKey: GLDOIQOWWCUGGF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 460.54, ALogP 2.64, HBA 7, HBD 2, PSA 93.42, QED 0.46
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: PMFPCFLSCIWUQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 695.6, ALogP 5.92, HBA 11, HBD 2, PSA 117.63, QED 0.19