lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: IEDYKXIAONMXIM-JNHBBQSGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 656.63, ALogP 8.21, HBA 5, HBD 3, PSA 90.9, QED 0.22
Compound (SMILES): CC(c1ccccc1)n1cc(-c2c(-c3ccc(Cl)cc3)nc3ccccn23)nn1
InChIKey: TULZNKYLQVYWRL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.89, ALogP 5.52, HBA 5, HBD 0, PSA 48.01, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BUWYZXFXRHFQHC-IOTRMSRUSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 594.15, ALogP 2.57, HBA 8, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): Cc1c(Cn2ccnc2)ccc2ccc(F)cc12
InChIKey: XXCINRAXQGOFNS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.28, ALogP 3.53, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@](C)(O)CC2)s1
InChIKey: CVACBMQSEZTEFV-NHPVSCMHSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 534.44, ALogP 4.4, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1nc2cc(-c3cc(N)ncn3)ccc2s1
InChIKey: NUAFQODJAZYOPI-UHLUBPPHSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP -0.15, HBA 10, HBD 4, PSA 174.18, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cn1
InChIKey: XYJDQROXNKZEOX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.47, ALogP 3.69, HBA 8, HBD 2, PSA 121.09, QED 0.51
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCS(=O)(=O)CC4)C3)c(F)c2)ccn1
InChIKey: WMOGDWORLOIQCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.56, ALogP 4.44, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1c(F)cccc1Nc1c(-c2ccncc2OCC(C)(C)OC)[nH]c2c1C(=O)NCC2
InChIKey: ZOEVXMKZJWZLFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay: Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a black low volume 384 well microtiter plate or a black 1536 well microtiter plate (both Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of EGFR in aqueous assay buffer [50 mM Hepes pH 7.0, 10 mM MgCl2, 1 mM dithiothreitol, 0.5 mM EGTA, 0.3 mM activated sodium ortho-vanadate, 0.005% (w/v) bovine serum albumin, 0.005% (v/v) Tween-20] were added and the mixture was incubated for 15 min at 22° C. to allow pre binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μL of a solution of adenosine tri phosphate (ATP, 3.33 mM=>final cone, in the 5 μL assay volume is 2 mM) and substrate (1.67 μM=>final cone, in the 5 μL assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 30 min at 22° C. The concentration of EGFR was adjusted depending of the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical concentration was 15 pg/μl. The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (83.3 nM streptavidine-XL665 [Cisbio Bioassays, Codolet, France] and 1.67 nM PT66-Tb-Cryptate, a terbium-cryptate labelled anti-phospho-tyrosine antibody from Cisbio Bioassays [instead of the PT66 Tb cryptate PT66 Eu Chelate from Perkin Elmer can also be used]) in an aqueous EDTA-solution (133.3 mM EDTA, 0.2% (w/v) bovine serum albumin in 50 mM HEPES pH 7.5).
Measurement: IC50 = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 454.5, ALogP 4.06, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1)C1CCCNC1
InChIKey: QXVCQMWZJWORBA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.98, ALogP 4.69, HBA 7, HBD 3, PSA 99.25, QED 0.39
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: SLWLHSUYZWZGEI-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-I/PD-L1 interaction (unknown origin)
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 580.64, ALogP 5, HBA 8, HBD 3, PSA 130.27, QED 0.21
Compound (SMILES): CCCN1CCN(c2cc(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4C)c4ccccc34)ccc2OC)CC1
InChIKey: RKLYMSWVGGEUKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.73, ALogP 5.74, HBA 6, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): COc1cc(Cl)cc(CNc2nc(NCCN)nc3c2cnn3C)c1
InChIKey: QEKMEDJUVVTOMI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3525 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.84, ALogP 2.01, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cncnc2)c(F)c1
InChIKey: LKTIRPQROJRUNF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.27, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(C)=O)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: RNPAVNUNUSEGKY-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.4, ALogP 0.74, HBA 10, HBD 3, PSA 148.84, QED 0.55
Compound (SMILES): Cn1ncc2c(NCC(F)(F)F)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: WOWHSALJLYMUGY-GFCCVEGCSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 365.36, ALogP 2.45, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1O
InChIKey: DQCIJCWJTRSUKT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.22, ALogP 5.74, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(C(=O)N4CCOCC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: UJXHTURMFIAMLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 500.56, ALogP 2.2, HBA 8, HBD 2, PSA 119.05, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)N1CCC2(CCN(CCc3ccccc3)C2)C1
InChIKey: KMMIROYTOHLSLE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.49, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cccc(CCCN2CC3(CC(=O)N(c4ccccc4)C3)C2)c1
InChIKey: XCQXMVJGMWUKGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: CUEJGIDEYWJGCM-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.53, ALogP 5.49, HBA 5, HBD 2, PSA 87.9, QED 0.36
Compound (SMILES): CC(C)(O)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: YUPMRFKAPIAZLT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.59, ALogP 5.47, HBA 5, HBD 2, PSA 73.87, QED 0.42
Compound (SMILES): N#Cc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: IBNAPOUBCCZRIQ-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 2.6, HBA 5, HBD 2, PSA 107.35, QED 0.62
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc2c(c1)CCC2)c1cncc(C(F)(F)F)c1
InChIKey: CWIILOJJCNQWIS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.42, ALogP 3.95, HBA 6, HBD 2, PSA 96.87, QED 0.65
Compound (SMILES): Fc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: BKKQXLKJWBUHTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XMWUWJGAWGUCMR-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.55, ALogP 7.6, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(=O)O)c(F)c4)cc23)c1
InChIKey: VQCCGACEMGECKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.42, ALogP 4.41, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CN(C)c1cccc(-c2cc(O)c3nc[nH]c(=O)c3c2)c1
InChIKey: IDIJTARQCRIWQF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 281.32, ALogP 2.36, HBA 4, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3cc(OC)cc(OC)c3)c2)c1
InChIKey: TUNOATRUPGVURB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.4, ALogP 4.45, HBA 5, HBD 0, PSA 49.81, QED 0.66
Compound (SMILES): C/C1=C/C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-KWPPTZIYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3ccc(NC(=O)COc5cccc(Cl)c5)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: FWYFRBAYAJMYIU-RZCPZBNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) assessed as dissociation constant by biolayer interferometry analysis
Measurement: Kd = 3328 nM (pChEMBL 5.480000019073486)
Descriptors: MW 716.14, ALogP 5.87, HBA 11, HBD 1, PSA 137.08, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: BBPBYISZQBYVMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 753.73, ALogP 3.14, HBA 13, HBD 4, PSA 209.43, QED 0.15
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): NC(=O)CNC(=O)C1=C[C@@H](Oc2cc(F)ccc2Br)[C@H](O)[C@H](O)C1
InChIKey: JKBQWMNDRPERJZ-MPKXVKKWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.2, ALogP -0.01, HBA 5, HBD 4, PSA 121.88, QED 0.55
Compound (SMILES): COc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(Cl)c3)CC2)ncn1
InChIKey: ZPRDLHOQPCUVJN-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.87, ALogP 3.4, HBA 6, HBD 0, PSA 67.79, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(C(F)(F)F)nc1
InChIKey: CALUIRWHLZPODZ-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.55, ALogP 2.72, HBA 10, HBD 3, PSA 171.94, QED 0.24
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3c(F)cccc3F)cc1)CC2.[Br-]
InChIKey: PWQMIURPAOCPNR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.56, ALogP 5.28, HBA 3, HBD 0, PSA 42.65, QED 0.34
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cc(Br)cc4[nH]ncc34)nc2c1
InChIKey: GCALGGYSLZUVIL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.24, ALogP 3.21, HBA 4, HBD 2, PSA 75.08, QED 0.57
Compound (SMILES): O=C(NCc1cn2cc(NCCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: DTBGJTHCIGPRDA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 444.54, ALogP 3.65, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): COc1ccc2c(c1)N(C(=O)CSC#N)c1ccccc1S2
InChIKey: OIKGIZUFRZSXRL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2899 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): O=C1NC(NC2CCCSC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YSODDCRKIDDXKM-MLPAPPSSSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.61, HBA 6, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccc(C(F)(F)F)n3)c(C)nc12
InChIKey: NSFTVIJJXNWUCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.33, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1cncc(CC(=O)Nc2ccc(-c3cccnc3)cc2)n1
InChIKey: WCFSLXNBGZVQQF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.46, ALogP 2.48, HBA 6, HBD 2, PSA 113.94, QED 0.63
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(C)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: VKUDZYRTMNWLKT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 546.74, ALogP 4.76, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Nc1nn(-c2nc(Nc3ccccc3)nc3[nH]ccc23)c2ccccc12
InChIKey: HZRCDWWGYUOOJY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.38, ALogP 3.62, HBA 6, HBD 3, PSA 97.44, QED 0.47
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2nc(N)c3ccccc32)c2cc[nH]c2n1
InChIKey: FYYPPXJMUVKPTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.55, ALogP 3.68, HBA 8, HBD 3, PSA 103.92, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc2ccn(CCN(C)C)c2c1
InChIKey: UXUJYIILWRVDHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 257.34, ALogP 2.33, HBA 3, HBD 1, PSA 37.27, QED 0.83
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: VQVZAQCNYUSBIJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 823.91, ALogP 4.44, HBA 12, HBD 3, PSA 197.82, QED 0.13
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIKey: LMOHFNMPEPZUKW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 3.85, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1O
InChIKey: YGTXVJDLOJINFR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 67.45 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.39, ALogP 1.76, HBA 5, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): CCN(CCF)C[C@@H]1CN(C(=O)COC)CCN1C(=O)Cc1ccc(C)c(C)c1
InChIKey: PPBFKKZGMWEMTF-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 407.53, ALogP 1.82, HBA 4, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): O=C(NCc1cn2cc(CN3C4CCC3CC4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: BGTHSBQVFXRNMQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.5, ALogP 2.4, HBA 7, HBD 1, PSA 84.01, QED 0.53
Compound (SMILES): CC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CCCO1
InChIKey: ASIIVTFUSYOUQH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.51, ALogP 1.93, HBA 8, HBD 2, PSA 102.03, QED 0.45
Compound (SMILES): COCCOc1cccc(-c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNCCO)cc2Cl)c1
InChIKey: LAAOOVJWJCPXMQ-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.01, ALogP 4.58, HBA 7, HBD 2, PSA 82.07, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: WKOAWROZQSYNLA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 4.63, HBA 5, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCOCCOCCN)c3)oc12
InChIKey: ABJNKMICWCLJMM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 584.6, ALogP 3.73, HBA 10, HBD 2, PSA 140.71, QED 0.16
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(NCCCCCCCC(=O)NO)c12
InChIKey: RPTKJTVPMGPUGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.57, ALogP 4.96, HBA 8, HBD 4, PSA 138.19, QED 0.13
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5C[C@@H](C)O[C@H](C)C5)nn34)cc12
InChIKey: VRCTWLIIUIMPQT-CHWSQXEVSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.44, ALogP 3.19, HBA 6, HBD 1, PSA 71.34, QED 0.59
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1Nc1c(C(F)(F)F)cnc2[nH]ccc12
InChIKey: WGOUWCCRNILONW-BXKDBHETSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 423.36, ALogP 3.98, HBA 3, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZMWPFJSKCJXGAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CCC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HMLXCHFBGHUPHQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 875.99, ALogP 5.31, HBA 12, HBD 2, PSA 189.03, QED 0.2
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](O)C2)s1
InChIKey: FENLBOLPIJDBKQ-NEPJUHHUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.51, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): COc1cc(-c2ccnc3nc[nH]c23)cc(OC)c1OC
InChIKey: UKBOETTZIBTGDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.3, ALogP 2.65, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CNC(=O)CC(=O)O)[C@@H](O)[C@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SROHEFTVUSADJE-QJYUSYPVSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 697.67, ALogP -4.73, HBA 20, HBD 9, PSA 334.28, QED 0.05
Compound (SMILES): CCOCCNC(=O)CCCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: UUBQZFNUDYWDBS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by radiometric assay
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 593.73, ALogP 4.82, HBA 8, HBD 3, PSA 133.96, QED 0.16
Compound (SMILES): CC(C)Cc1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: DOIOFQFSBFPIHY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 250.25, ALogP 1.24, HBA 5, HBD 4, PSA 106.44, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-HUUCEWRRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)c1ccc2ncccc2c1
InChIKey: NFFMBXKLEZNPDQ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 3.75, HBA 4, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: BFDVSEGETYYVRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.59, ALogP 4.64, HBA 8, HBD 2, PSA 92.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-CYBMUJFWSA-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 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC1c1ccncc1
InChIKey: OTFJCDWGHSIXMP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7396.05 nM (pChEMBL 5.130000114440918)
Descriptors: MW 223.28, ALogP 2.99, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(=O)CCc3cccnc3)ccc21
InChIKey: SAUQYORXKOLDMA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.43, ALogP 4, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)NCc2cn3cc(CNCC4CCCCC4)ccc3n2)cn1
InChIKey: CGEKLFJUSLPALM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.51, ALogP 2.91, HBA 6, HBD 3, PSA 97.34, QED 0.57
Compound (SMILES): CCCCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: HJSRGKGYVLRYOM-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 533.72, ALogP 6.23, HBA 7, HBD 1, PSA 113.6, QED 0.24
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(CC3CC3)n2)cc1C(F)(F)F
InChIKey: WRFWYIDHBLUGOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.48, ALogP 3.46, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)-c2ccccc2CCC3)C1
InChIKey: FXFJEJCSJUOOGD-BQAIUKQQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.62, ALogP 5.34, HBA 5, HBD 2, PSA 84.14, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc(CNCC34CC(F)(C3)C4)cc2)[C@@H](O)[C@H]1O
InChIKey: YBQGPBGFPVDUBX-UWYBZVEKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 516.42, ALogP 3.21, HBA 7, HBD 4, PSA 109.22, QED 0.4
Compound (SMILES): Cc1ccc(C(F)(F)F)nc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: RGNHXZYJHAPTBY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.35, ALogP 1.68, HBA 7, HBD 2, PSA 117.43, QED 0.79
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3cnc(-c4ccccc4)cn3)c(C)n2n1
InChIKey: UWLFERCDCHPHJF-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.45, ALogP 2.48, HBA 7, HBD 1, PSA 97.96, QED 0.56
Compound (SMILES): Cc1cc(=O)n(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1F
InChIKey: SHZBLRCXYAENEO-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.54, ALogP 4.67, HBA 5, HBD 3, PSA 74.74, QED 0.4
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CYIKRRGCZMEPDH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.54, ALogP 4.61, HBA 5, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)OCc1no[n+]([O-])c1C
InChIKey: XYXNJBSACVDUTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 567.67, ALogP 3.87, HBA 10, HBD 1, PSA 137.49, QED 0.17
Compound (SMILES): CN[C@@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-FMJDMSIASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NHHKIYMFIFSMBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2ccc3[nH]ccc3c2)cn(Cc2ccccc2F)c1=O
InChIKey: FNCDOYHAAVMGIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.58, ALogP 5.42, HBA 7, HBD 2, PSA 110.49, QED 0.28
Compound (SMILES): Cc1cc(C)cc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: FTGKUQUALRCYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 429.54, ALogP 2.12, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)n2)cc1
InChIKey: WFUOIVVIFZFBIH-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 453.5, ALogP 5.56, HBA 7, HBD 3, PSA 97.4, QED 0.35
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: QHCHTHFWOHLCQP-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.4, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.44
Compound (SMILES): COc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: POHWFMCQJKOYNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12412 nM (pChEMBL 4.909999847412109)
Descriptors: MW 499.61, ALogP 4.89, HBA 7, HBD 1, PSA 76.83, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)N4CCC(CO)CC4)cc3)CC2)s1
InChIKey: YQKXLKFQFYWGQE-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.69, ALogP 2.89, HBA 8, HBD 2, PSA 101.9, QED 0.46
Compound (SMILES): Cc1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: VERKWSTWPLWQBK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.53, ALogP 5.55, HBA 4, HBD 1, PSA 53.64, QED 0.48
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)NC4CCCCC4)nn23)cc1OC
InChIKey: SOWYMYUCPHXSPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.45, ALogP 3.48, HBA 6, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12
InChIKey: GOQXHMPUSQNADT-XNTDXEJSSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.41, ALogP 3.37, HBA 6, HBD 1, PSA 93.35, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: IWPBBAPLZQJENH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 534.7, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.24
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4c(c3)OCO4)cc21
InChIKey: RXXTTWXYZDOYDR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.84, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.64