lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)s2)cc1
InChIKey: BPLVBRPOOZNKHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.66, ALogP 5.7, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CN1CCN(C(c2ccc(F)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: VKKZYFVJOAVRFF-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 380.47, ALogP 2.39, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VLSUJPZNHYSAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.03, ALogP 2.88, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: MIKLVZKLUYBZGB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 901.31, ALogP 3.96, HBA 14, HBD 3, PSA 216.26, QED 0.08
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnc(Cl)cn2)n1
InChIKey: MTHPFSMVZLXVSR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 555.05, ALogP 3.77, HBA 11, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1
InChIKey: OAXKPMJLQVWBQJ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 4.86, HBA 7, HBD 0, PSA 79.38, QED 0.28
Compound (SMILES): c1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(cnn6CCN6CCOCC6)c5)nn34)cc2c1
InChIKey: BHBTXVDMMYODRO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 71.02 nM (pChEMBL 7.150000095367432)
Descriptors: MW 490.57, ALogP 3.61, HBA 9, HBD 0, PSA 86.26, QED 0.35
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: WFYOJNKCLJVFNG-CRMALEEUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 824.03, ALogP 5.08, HBA 8, HBD 5, PSA 173.19, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: HDZDBBPCPFBOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 572.49, ALogP 3.57, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2ccc(O)cc2s1
InChIKey: LDHPSIYEMKBZIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 298.37, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(N)C[C@H](CCB(O)O)CN(C(=O)[C@H](C)N)C1
InChIKey: GMDAKPPZOVCIFT-HOTUBEGUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.15
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cn3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: KMZQOCKVNKMEPN-OFSOJUDTSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: SLNMWXKDHZOMPJ-HKNISSFBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.65, ALogP 4.55, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCOCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: WYBWXUOSLGZOEG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.55, ALogP 3.23, HBA 5, HBD 1, PSA 48.83, QED 0.84
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: DRGUAWBWMQFXCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 826.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 693.22, ALogP 9.3, HBA 8, HBD 2, PSA 86.76, QED 0.1
Compound (SMILES): Nc1ccc(CN2CCC(CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: ZOCSQAXFSPXIRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): CS(=O)(=O)C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IBYFODJPVIGQDW-FCHUYYIVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.48, ALogP 3.71, HBA 6, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): CC(C)n1ccc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21
InChIKey: OEOXQPSRNGSHKK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 26.22 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.48, ALogP 6.02, HBA 6, HBD 0, PSA 60.9, QED 0.33
Compound (SMILES): CC(C)COc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: DOQXNDPINUQOQZ-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.38, ALogP 3.45, HBA 2, HBD 1, PSA 33.34, QED 0.58
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccn1Cc1ccc(F)cc1
InChIKey: IPNYVNZECJJLDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 4.37, HBA 2, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC3(CC2)CC3)c1
InChIKey: ONOLLRUKRDBGIE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.47, ALogP 3.38, HBA 5, HBD 2, PSA 105.39, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GAQVSVNFPHRENM-LTWDMPRUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 3503.87
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: GRNFGUDOCDQLJM-QXTIUPHPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 783.23, ALogP 3.28, HBA 8, HBD 6, PSA 212.76, QED 0.13
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cc(Cl)cc(Cl)c2Cl)CC1=O
InChIKey: ZRGPEFREVHGPCD-LCYFTJDESA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.71, ALogP 3.7, HBA 4, HBD 1, PSA 49.41, QED 0.36
Compound (SMILES): NC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1
InChIKey: IFBYXIJVNATMHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 12.21 nM (pChEMBL 7.909999847412109)
Descriptors: MW 448.96, ALogP 3.12, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): O=C1Nc2cccc(NC3CCOCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: URKFGKBSAOZHMG-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.42, ALogP 3.65, HBA 4, HBD 3, PSA 79.04, QED 0.62
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3ccc(Cl)cc3)o2)CC1
InChIKey: VSWBQSXIFJFSBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 350.87, ALogP 4.04, HBA 4, HBD 1, PSA 59.47, QED 0.91
Compound (SMILES): O=c1nc(NCc2cnccn2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: KADYEGSYPQMNQE-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 1.73, HBA 6, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccco1
InChIKey: CUWLEXFXKIGFNM-GXKYMGBSSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.54, ALogP 4.46, HBA 5, HBD 5, PSA 136.46, QED 0.23
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc3ccccc3o1)NC2(C)C
InChIKey: UATABFBBEPCQQE-IIDMSEBBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.4, ALogP 4.83, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC)c2)c2c(N)n[nH]c(=O)c21
InChIKey: YLKHGJFZHBQBRT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.53, HBA 7, HBD 2, PSA 119.13, QED 0.49
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]cn1
InChIKey: FXLGBDAYYFZUPR-LZOPWLNASA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 876.9, ALogP 3.99, HBA 13, HBD 8, PSA 270.57, QED 0.05
Compound (SMILES): CN1CCC(Cn2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)CC1.Cl
InChIKey: RFBPUJIXDNIFGR-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 146.63 nM (pChEMBL 6.829999923706055)
Descriptors: MW 361.44, ALogP 2.54, HBA 5, HBD 1, PSA 45.98, QED 0.86
Compound (SMILES): COc1ccccc1CCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: KUYIIQGWCIMJHL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.42
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: RSUIEUWUPPVSIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6063 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: PTAIEFODBOPPQN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.35, ALogP 2.18, HBA 4, HBD 3, PSA 87.12, QED 0.51
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)cc1OC
InChIKey: FAYNMSGELVYJGD-WVKUQPHVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 651.17, ALogP 7.27, HBA 9, HBD 2, PSA 110.73, QED 0.14
Compound (SMILES): C[C@](O)(CN1CCC(c2ccc(C#N)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VWCFLIACLBNSGC-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 3379 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.47, ALogP 4.02, HBA 5, HBD 2, PSA 100.15, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCS(=O)(=O)O
InChIKey: MOQSGUOBKDNQHO-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.3, ALogP 1.95, HBA 4, HBD 4, PSA 124.6, QED 0.5
Compound (SMILES): Cc1cn2nc(-c3ccncc3)ccc2n1
InChIKey: TZWLXNVETHMCRY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 210.24, ALogP 2.1, HBA 4, HBD 0, PSA 43.08, QED 0.62
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CWNVIISHYCAUBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.86, ALogP 5.9, HBA 6, HBD 2, PSA 96.28, QED 0.5
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)cc2s1
InChIKey: IWODFXREYSICBW-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.47, ALogP 3.02, HBA 5, HBD 1, PSA 79.53, QED 0.67
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@H]1CCCNC1
InChIKey: NZKYTYHIERLZBG-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COc1cc(SC(F)F)c(OC)cc1CCN.Cl
InChIKey: YSVOKVXGNSOLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 263.31, ALogP 2.52, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3-c3ccccc3)nn2)cc1F
InChIKey: LGQWQWXKDXDARZ-UULHHVIKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 65.45 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.74, QED 0.5
Compound (SMILES): NC1CCCC2(CCCCC2)CC1
InChIKey: ANKSNCOWZMOMMH-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 181.32, ALogP 3.23, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc([C@H]2CC[C@H](N)CC2)c1-c1nn[nH]n1
InChIKey: QLFUPIPMVYHNSD-ZKCHVHJHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 390.39, ALogP 1.52, HBA 6, HBD 3, PSA 140.64, QED 0.73
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cccc(O)c1)c1cc(Cl)ccc21
InChIKey: ZRSIKYXMCALAGB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.78, ALogP 3.72, HBA 5, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: PZKGSVYNVAEKGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 566.59, ALogP 6.46, HBA 7, HBD 2, PSA 103.59, QED 0.22
Compound (SMILES): CCCCC(CCCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: RQTZMKDLVJQOEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.44, ALogP 7.92, HBA 3, HBD 2, PSA 53.6, QED 0.22
Compound (SMILES): CCOC(=O)Nc1ccc(OCC)c(C(=O)NC(C)c2cccc(-c3nccs3)c2)c1
InChIKey: WJGRXOPWLPMRTM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.54, ALogP 5.27, HBA 6, HBD 2, PSA 89.55, QED 0.5
Compound (SMILES): COc1cc(-n2cnc3ccc(-c4ccc(C)c(O)c4)nc32)cc(OC)c1OC
InChIKey: MSYRSQWOQJFQAX-UHFFFAOYSA-N
Target: Katanin p60 ATPase-containing subunit A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75449
Assay: Binding affinity to C-terminal human Katanin p60 (111 to 491 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.43, ALogP 4.13, HBA 7, HBD 1, PSA 78.63, QED 0.55
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N1CCN(C)CC1)OC2
InChIKey: KPRIDMWSBUQNOK-TWFHBBFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.64, ALogP 1.37, HBA 7, HBD 2, PSA 99.54, QED 0.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cccc3=O)C2)c2nc(C)c(C)nc21
InChIKey: QZKCNMPFOPTCFJ-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 458.52, ALogP 2.76, HBA 8, HBD 2, PSA 119.27, QED 0.48
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1[N+](=O)[O-]
InChIKey: FUZFZINBVQYZMV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 459.52, ALogP 2.54, HBA 7, HBD 0, PSA 116.05, QED 0.27
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C
InChIKey: QJIKFSSGNBZNAI-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of YTHDC1 (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 197.63, ALogP 1.06, HBA 5, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@H](c2ccccc2)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C=C12
InChIKey: WVTHDNLPAQSIKW-NWZCAPDESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.61, ALogP 5.72, HBA 6, HBD 4, PSA 115.06, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: FYNVHUPHQZPMHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 332.45, ALogP 5.4, HBA 3, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1
InChIKey: VRZYWQDMGPXURI-ZIMIRHEFSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.78, ALogP 6.76, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCOCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: LPNYPGSVVFRVQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 562.12, ALogP 4.36, HBA 9, HBD 2, PSA 111.19, QED 0.26
Compound (SMILES): O=C(NCC1CCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: VBNXLWRIIKQGBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.45, ALogP 4.47, HBA 4, HBD 2, PSA 85.51, QED 0.51
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4c[nH]c5ccccc45)N=C3c3ccccc3)cc2)no1
InChIKey: LFAIYAXLCGLIPA-XYGWBWBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.57, ALogP 5.1, HBA 6, HBD 2, PSA 120.66, QED 0.3
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2cccc(C(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: GWLBPDFZHXLZCS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.49, ALogP 3.93, HBA 6, HBD 2, PSA 109.9, QED 0.44
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(CO)c3)cc12
InChIKey: LWQCQOGXFTTXLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: QIHDDFHFGLLIJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.4, ALogP 4.25, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1
InChIKey: LBYOFCUCYJBWCX-ZXIXUEFNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.53, ALogP 1.48, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1cc(-c2nc(NC3CCOCC3)ncc2Cl)cs1
InChIKey: SOFJFSPODDIQOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 481.38, ALogP 5.17, HBA 6, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ccncc13)NC2(C)C
InChIKey: PQNYPKCHNNNVEP-SUMDDJOVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2cc(=O)[nH]c3c(C)cccc23)n1
InChIKey: PXVHAAVSYGMGOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his6-tagged EGFR (unknown origin) (641 to 1186 residues) expressed in baculovirus Sf9 cells incubated for 1 hr in presence of ATP and MgCl2 by DELFIA/Time-Resolved fluorometry analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 253.31, ALogP 2.64, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2nnc(-c3ccccc3)o2)cc1F
InChIKey: XUYJMRAXNLDXQI-MELYUZJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 106.86 nM (pChEMBL 6.96999979019165)
Descriptors: MW 327.33, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(Cl)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HJTOLIIILLCOFK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 559.05, ALogP 7.06, HBA 5, HBD 2, PSA 71.03, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(-c5cc(F)cc(F)c5)cc34)cc2)CC1
InChIKey: JXBYMSJXSSTRRP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.49, ALogP 4.51, HBA 4, HBD 2, PSA 64.26, QED 0.48
Compound (SMILES): CCC(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UXMQDEVKUHYBOL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.65
Compound (SMILES): COc1cc2c(N3CCCC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: NSYWTHDIYHKYNV-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.49, ALogP 2.69, HBA 7, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CN(C)C2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MCWDSZVOAIIAOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 612.78, ALogP 4.04, HBA 8, HBD 2, PSA 104.6, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCCCC1
InChIKey: CMPBIALPWFHSMB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 421.5, ALogP 6.04, HBA 4, HBD 0, PSA 50.75, QED 0.36
Compound (SMILES): CCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: JXHGCZANSJQILZ-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 648.21, ALogP 6.87, HBA 9, HBD 1, PSA 93.98, QED 0.16
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: FEQUYKBTEQXJQA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.95, ALogP 2.7, HBA 7, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: RCNGQOHVHFXGHM-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.41
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C#Cc2ccccc2)c2oc3ccccc3c12
InChIKey: MFRKHXAESYMEHF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.3, ALogP 5.21, HBA 2, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): COc1cc2c(c(OC)c1)CN(C(=O)c1cc(O)c(O)c(O)c1)C(c1ccccc1)C2
InChIKey: XVLFVQPIHOGADN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 421.45, ALogP 3.76, HBA 6, HBD 3, PSA 99.46, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)cn1
InChIKey: QRWZVHNITMVUJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.89, ALogP 3.72, HBA 9, HBD 1, PSA 109.56, QED 0.46
Compound (SMILES): O=C(NCCO)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(O)cc1
InChIKey: LJMIZTSHKOKOFB-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.07, HBA 4, HBD 3, PSA 89.87, QED 0.78
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)CC#N
InChIKey: CVCKCULRALGZGZ-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 188.27, ALogP 2.07, HBA 2, HBD 0, PSA 27.03, QED 0.68
Compound (SMILES): N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIKey: AIDJSSPSMPDBMV-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of recombinant wild type UCH-L1 (unknown origin) by fluorescence based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.35, ALogP 2.93, HBA 4, HBD 1, PSA 76.02, QED 0.82
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1F
InChIKey: GKAAMYUEJAVTIU-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(-c2n[nH]c3c(CN4CC[C@H](F)C4)cc(C(F)(F)F)nc23)c1
InChIKey: GOWDNSPFZXUODG-KDOFPFPSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.51, ALogP 4.66, HBA 6, HBD 1, PSA 75.52, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: FHWXAQUFULYNLN-OTTJVQKVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1454.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3cc4oc(=O)ccc4cc3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DBNAXLZPNNUGCG-LLZFYDFRSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 911.1, ALogP 4.71, HBA 15, HBD 7, PSA 235.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](/C=C1\CCOC1=O)C[C@H]1CCCO1
InChIKey: MSFOIQNYTTYSCY-FOCGDEPCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.72, ALogP 4.12, HBA 7, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1.Cl.Cl
InChIKey: FREDFJUZUAJAMU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.94, ALogP 4.43, HBA 5, HBD 1, PSA 51.38, QED 0.62
Compound (SMILES): CCOc1cc(CN2CC(CNc3ccc(C(=O)O)cc3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: DNLQWOYSRGUZIX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.56, ALogP 5.53, HBA 5, HBD 2, PSA 71.03, QED 0.38
Compound (SMILES): CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(C(=O)NCCOCCOCCOCCOCCOCCNc3ncc(-c4ccc5c(n4)N(Cc4cccnc4C#N)C(C)(C)C5=O)cn3)c2)nc1)C(=O)O
InChIKey: VUAHTPRUPPSYTP-QLKFWGTOSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1017.15
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc3c2)cs1
InChIKey: WDVHPSQMJIPJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.41, ALogP 6.27, HBA 3, HBD 2, PSA 57.78, QED 0.35