lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4sccc4n3)cc2)CC1
InChIKey: BSFGGNZZOGUHTQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 109.56 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.59, ALogP 5.11, HBA 8, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): Cl.Nc1c(Br)cc(C(CO)NC2CCCC2)cc1C(F)(F)F
InChIKey: FBMUXNBHXVCLLD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 83.15 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.21, ALogP 3.62, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): O=C1CCCc2cc(NC(=O)c3noc4ccccc34)ccc21
InChIKey: YAKYEYDLXOOGLI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.32, ALogP 3.6, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1cc2ncn(-c3cc(-c4cccc(C(F)(F)F)c4)c(C(N)=O)s3)c2cc1OC
InChIKey: XWYZKOYPUHEFPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 447.44, ALogP 4.89, HBA 6, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): CC(C)Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: FCRZCAMNFHCGEU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of TF/VIIA complex (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 506.52, ALogP 2.54, HBA 8, HBD 5, PSA 193.44, QED 0.12
Compound (SMILES): CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NC(C)(C)CO)cn2)C1
InChIKey: WOITWYYPJBHODL-QGZVFWFLSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay : For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 14 of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 20 minutes. To this mixture, 10 μL of hDGAT2 membrane fraction (0.01 mg/mL) diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock) was added. After this mixture was preincubated at room temperature for 2 hours, DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.).
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.51, ALogP 2.42, HBA 7, HBD 2, PSA 96.81, QED 0.68
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(Br)cn21
InChIKey: QPYOCBVCWHCXFU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 369.02, ALogP 3.16, HBA 3, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)c(Cl)c1
InChIKey: GZTUUIYEETUXSM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 421.86, ALogP 5.06, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc(OC)nc4)ccc3C2=O)c1
InChIKey: JOJYVTSENWFMFQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.2, HBA 6, HBD 0, PSA 73.78, QED 0.67
Compound (SMILES): C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIKey: CCJDHCCTQDBUFE-YJXBVISESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.79, ALogP 7.22, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): O=C(c1nn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: FEYNAFSYLAYPQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 865.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.46, ALogP 2.98, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCCIDRCTVDXCLQ-ACEXOZOHSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1147.39
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4c[nH]c5ncccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: SJUQKDVJBTWAHR-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): C=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@@H]1C
InChIKey: JECIVARKFUUFTI-RYUDHWBXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.88, ALogP 3.92, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3cccnc3)cc12
InChIKey: KIRIGTQPZIKIAF-IGKWTDBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.67, ALogP 2.54, HBA 8, HBD 4, PSA 168.58, QED 0.22
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)OC)c1
InChIKey: ZEXKNHLUVATLDE-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 616.69, ALogP 3.82, HBA 9, HBD 4, PSA 169.72, QED 0.08
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AYBJEFYSKMWAOC-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 332.38, ALogP 2.15, HBA 5, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3c(c2)OS(=O)(=O)CC=C3)cc1
InChIKey: XBHKREYTVUQTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): COc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: AAPAORIXJDXFOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.41, ALogP 4.85, HBA 4, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CSCc2cccc(n2)CSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCc2cccc(n2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QSCJAFNZTZCELV-JHOOBHPWSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2271.64
Compound (SMILES): CC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIKey: YFXSHHBVSFTIRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 88.59 nM (pChEMBL 7.050000190734863)
Descriptors: MW 637.09, ALogP 6.92, HBA 9, HBD 2, PSA 135.82, QED 0.17
Compound (SMILES): CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(C)C(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: GOXVJENOKGAJKU-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 670.64, ALogP 5.22, HBA 9, HBD 2, PSA 124.02, QED 0.27
Compound (SMILES): CSc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: HSKGKWDTOGCJAL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 276.75, ALogP 3.19, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: OONRZKLUQQSCER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 511.45, ALogP 6.69, HBA 3, HBD 2, PSA 64.68, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IJXZARVUXLPDMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.39, ALogP 0.22, HBA 6, HBD 4, PSA 142.75, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: DGVUSEOYPYHYFW-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.35, ALogP 2.41, HBA 5, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): CCN(CCNC(=O)/C=C/c1cccnc1)Cc1oc2c(c1C)C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: WTQXFPCEEOATAU-JLHYYAGUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.65, ALogP 5.29, HBA 6, HBD 1, PSA 92.51, QED 0.32
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(OC)c1
InChIKey: GFURTNIGCBILBK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.59, HBA 8, HBD 1, PSA 108.75, QED 0.74
Compound (SMILES): CCOC(=O)c1c(O)ccc2ccn(C)c12
InChIKey: CDWQVZDCDBWSSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 219.24, ALogP 2.06, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(C3CC3)cnc21
InChIKey: ILXVHUCIJXHLFY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.4, ALogP 2.91, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)cc1F
InChIKey: JRROIIGZUXSAEF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.4, ALogP 4.54, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: GFGSIZXQCLBEKC-IRHFHBJPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 526.68, ALogP 2.36, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VPDXHHAMMHFWEA-KNIQQNQGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 932.09, ALogP -1.3, HBA 12, HBD 9, PSA 335.46, QED 0.06
Compound (SMILES): O=C1[C@H](Nc2cc(F)c(F)c(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: AMOUAJPAHZYKMS-CXAGYDPISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.9, ALogP 3.36, HBA 6, HBD 2, PSA 90.04, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)CNc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: CVMIMDMAWXUFEM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.32, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: HLPQNIQKALMBID-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.5, ALogP 3.8, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: UUODPXIRRTZBLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.58, ALogP 4.8, HBA 6, HBD 2, PSA 87.46, QED 0.29
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)C2(C)C
InChIKey: PSKURLYZNQOBMG-HNNXBMFYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: JGXUYZADSXMCRA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.52, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc([123I])c(OC)cc3OC)c2=O)cc1
InChIKey: ZSEXFQSYEZSXJE-XNHRRBRJSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 644.42, ALogP 3.07, HBA 9, HBD 2, PSA 129.89, QED 0.27
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HLWFBXQPNMBWJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.01, ALogP 7.21, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc(B(O)O)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZIFDOLGFKFUTEG-SRAOFPMWSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 595.63
Compound (SMILES): Cc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2n1C
InChIKey: BRHJXINMQCMLBG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 335.41, ALogP 2.46, HBA 6, HBD 1, PSA 64.22, QED 0.78
Compound (SMILES): COc1cc(NC(=O)Nc2c(-c3ccncc3)[nH]c3ccc(Cl)cc23)cc(OC)c1
InChIKey: QCOWPHORIZEDLE-UHFFFAOYSA-N
Target: V-set and immunoglobulin domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPA2
Assay: Binding affinity to human VSIG8 assessed as dissociation constant by MST method
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.87, ALogP 5.54, HBA 4, HBD 3, PSA 88.27, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1
InChIKey: YKUZPPLSIAFQNK-CMDGGOBGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using ULight-JAK-1 (Tyr1023) peptide as substrate incubated for 90 mins and measured after 1 hr by LANCE Ultra TR-FRET assay
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCc1ccc2ncn(-c3ccnc(N)n3)c2c1
InChIKey: GRNOVSIBVQFUCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 239.28, ALogP 1.96, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): N=C(N)NCCCC(NC(=O)CCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)[se]1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O
InChIKey: GZFKVXKMXOQLDY-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Binding affinity to human wild-type PKAc beta assessed as dissociation constant
Measurement: Kd = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 1744.99
Compound (SMILES): CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OCCN(C)C)nn23)c1
InChIKey: FRKAXDIDQXFEFR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.48, ALogP 1.49, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: SBOSGSUHADDAHF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 550.65, ALogP 8.04, HBA 5, HBD 2, PSA 53.18, QED 0.2
Compound (SMILES): CCCCNC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: RDUAUUVPZRYLGY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 355.2, ALogP 3.47, HBA 3, HBD 3, PSA 58.28, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)cc(C)n1
InChIKey: WGWMFTZBMNPELG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)NCCO)CC3)cc2)ncc1Cl
InChIKey: RNLHHEYNJZSKEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1924 nM (pChEMBL 9.720000267028809)
Descriptors: MW 587.15, ALogP 4.12, HBA 9, HBD 4, PSA 136.55, QED 0.26
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: ICWISHUNHXKOMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.42, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc3c(c2)OCO3)cn2c1nc1ccccc12
InChIKey: FIMLSBSFZOAVBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.39, ALogP 2.17, HBA 7, HBD 2, PSA 103.77, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: QWRYEBIUSXZEDO-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 562.72, ALogP 5, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): Cc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: VYMXQGMWSIPYGR-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.37, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(-c3cccc(P(=O)(O)O)c3)cc2[nH]c1=O
InChIKey: CIJYDEOKXVCADS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.23, ALogP 0.69, HBA 3, HBD 4, PSA 123.25, QED 0.41
Compound (SMILES): COc1cc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc(F)c1OC
InChIKey: YTOASTSIZJGUOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): COc1ccc(-n2nnc3c(=O)[nH]c4ccc(-c5ccc(OC)nc5)cc4c32)cc1
InChIKey: APHDJDYJHFHEPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.41, ALogP 3.34, HBA 7, HBD 1, PSA 94.92, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)c1Cl
InChIKey: ZNIOWBWPMQECHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 568.47, ALogP 5.71, HBA 10, HBD 3, PSA 117.55, QED 0.24
Compound (SMILES): O=c1n(CC2CCC(CN3CCN(c4cccc(Cl)c4)CC3)CC2)nc2ccccn12
InChIKey: OBWAPGCVMFPQBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 439.99, ALogP 3.78, HBA 6, HBD 0, PSA 45.78, QED 0.61
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N(C)C)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: BSTCSVVVYCMKAR-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 528.74, ALogP 7.14, HBA 4, HBD 0, PSA 49.85, QED 0.27
Compound (SMILES): CCCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: LNZQCOJFLDQABP-JFSMNYEXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) by fluorescence quenching assay
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 370.58, ALogP 7.55, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OCCN(C)C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: HSHKRDOHMZJFHJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 578.09, ALogP 4.83, HBA 7, HBD 1, PSA 90.48, QED 0.31
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQGKFMVMGJVNPJ-WLNXDLLESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1148.46
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCNCC1
InChIKey: UMAXVLXCXUDIDV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT preincubated for 5 mins followed by addition NAMPT measured after 15 mins by HTS assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.52, ALogP 1.16, HBA 5, HBD 3, PSA 86.36, QED 0.66
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: XNMLXOCEESPQEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.48, ALogP 5.75, HBA 6, HBD 2, PSA 96.85, QED 0.44
Compound (SMILES): COc1cccc(CN2Cc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: NKAPVKSDBKDBIR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.42, ALogP 4.39, HBA 3, HBD 1, PSA 58.22, QED 0.58
Compound (SMILES): Nc1ccc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: VXCZXHFNQOPJRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.45, ALogP 0.89, HBA 9, HBD 3, PSA 135.6, QED 0.41
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: IVEWCWFCZMXCNM-UKUZLCGXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 670.43, ALogP -0.9, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: QZVGVSQWJUUPMO-GXFFZTMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.16, ALogP 1.96, HBA 5, HBD 0, PSA 80.75, QED 0.37
Compound (SMILES): COC(=O)c1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: JMBAKXVQUAJPQM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.46, ALogP 4.05, HBA 5, HBD 1, PSA 84.52, QED 0.5
Compound (SMILES): CCCC1COCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIKey: REFYDNYFCUYJOA-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.54, ALogP 4.9, HBA 5, HBD 1, PSA 84.66, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: YOILXXMNXUOXLA-HOPMZIQWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 984.11, ALogP 5.43, HBA 11, HBD 6, PSA 209.17, QED 0.08
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-TWRBBEJXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1
InChIKey: ZAKSIAKFNDBWPL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 286.38, ALogP 3.93, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: PBENEAGMLQZUCA-UFWORHAWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.17, ALogP 3.99, HBA 4, HBD 1, PSA 69.97, QED 0.39
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc12
InChIKey: MDLRBRQFDZEAAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.52, ALogP 4.88, HBA 6, HBD 3, PSA 117.98, QED 0.32
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cc[nH]c2)n1
InChIKey: ALVKXZYHRJIDJN-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.29, ALogP 2.16, HBA 5, HBD 3, PSA 109.58, QED 0.38
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1ccc(O)c(F)c1
InChIKey: XFCQCDDHOAFLSM-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 384.84, ALogP 5.17, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=c1[nH]cc(Cc2ccc(Cl)cc2)[nH]c1=O
InChIKey: DKFSXGGRSOGGMW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 236.66, ALogP 1.31, HBA 2, HBD 2, PSA 65.72, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: SHMRICMVKAELDF-IADSKUHDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.68, ALogP 4.87, HBA 5, HBD 2, PSA 105.23, QED 0.26
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cncnc5)ccc4n3)cn2)CC1
InChIKey: DDQTUBYTBBXGML-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.56, ALogP 2.74, HBA 11, HBD 2, PSA 118.68, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-OALUTQOASA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to CM5 sensor chip immobilized human recombinant extracellular domain PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1640.78
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cn2)c1
InChIKey: YPUVFSZTVJYXEY-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
InChIKey: WVTZLPGDOZJIRL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.43, ALogP 3.01, HBA 7, HBD 3, PSA 114.65, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: IEFMRNLTUCWGOZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 33610 nM (pChEMBL 4.46999979019165)
Descriptors: MW 461.63, ALogP 4.04, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: ASBFKGREGBKFKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.41, ALogP 3.78, HBA 6, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNRSVIIRRAFASZ-YFPVXSAQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 634.65, ALogP -3.2, HBA 18, HBD 9, PSA 305.26, QED 0.09
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc7ccccc7c6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WJLIAVJISSGMFR-ZNIDUGPUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 799.59, ALogP 1.08, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CNS(=O)(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: RPBWJYDLTCMFGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.56, ALogP 3.77, HBA 6, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn(C(C)C)c3cccc(c23)N1C
InChIKey: POTACIDDTZQGAV-KXBFYZLASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta (unknown origin) assessed as inhibition constant
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.47, ALogP 2.72, HBA 4, HBD 2, PSA 57.5, QED 0.9
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RXBCHBPXBVZVRM-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: IDKQPABEUKOSHS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 181.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 507.52, ALogP 5.08, HBA 6, HBD 0, PSA 75.36, QED 0.37
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc(C)nc3C)cc12
InChIKey: DVFMRMSQBLLRFB-HRNNMHKYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 633.75, ALogP 3.47, HBA 8, HBD 4, PSA 168.58, QED 0.21