lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)C
InChIKey: DWGIEOGNSCZDJK-RYIWLDFASA-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 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 972.13, ALogP 0.24, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): O=c1cc(Cc2ccccc2F)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: DQKOGWMCAAXGOC-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.47, ALogP 3.87, HBA 5, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-c2ccc[nH]2)c1
InChIKey: RKSPSQDURYMIDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal GST-tagged human KDM4C (2 to 372 residues) expressed in baculovirus-infected Sf9 cells measured by high-throughput mass spectrometry assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 188.19, ALogP 1.77, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1cc(-c2ccn3ncc(C(=O)Nc4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XWSSDWRDTZUAIT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.52, ALogP 3.44, HBA 7, HBD 1, PSA 97.42, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cc2ccccc2)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: PTQTWXRMDHUUQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.58, ALogP 4.68, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: CFFZTDAOYAEEJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.5, ALogP 4.56, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)ccc1O
InChIKey: XSEQYLSUFMRSBT-SOFGYWHQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.52, ALogP 2.5, HBA 6, HBD 1, PSA 100.04, QED 0.6
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(N(C)C)C5)cc4)c3c2)cc(C)c1N1CCN(C2CCN(C)CC2)CC1
InChIKey: RYTSWERMKSCHJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 605.83, ALogP 5.12, HBA 6, HBD 1, PSA 61.95, QED 0.33
Compound (SMILES): CCN1C(=O)N[C@@H](C)CCCC2(CCOCC2)COc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIKey: FZKCBXJFSVPJLC-VQTJNVASSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 1 to 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 522.65, ALogP 4.64, HBA 8, HBD 1, PSA 103.11, QED 0.52
Compound (SMILES): Cc1cc(C(C)Nc2cccc(Cl)c2F)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: OGUJROGGOMXCFU-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.87, ALogP 4.3, HBA 6, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): CCC(O)(CC)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
InChIKey: YJUGYSCPDXHKSO-IUPFMSFUSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.77, ALogP 6.89, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): COc1cc(Oc2c(-c3cc(F)c(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: RZYYCQSQRMYMKR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 603.61, ALogP 8.06, HBA 6, HBD 1, PSA 59.61, QED 0.16
Compound (SMILES): Nc1nccc(-c2sc(C3CCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: FJGLENKBAGNYGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 518.55, ALogP 4.1, HBA 8, HBD 3, PSA 122.89, QED 0.35
Compound (SMILES): Cc1c(C(=O)NC(C)(C)C)ccnc1C#Cc1ccc2c3c(oc2c1)C(C)(C)c1cc(NS(C)(=O)=O)ccc1C3=O
InChIKey: FYNQXKHYYDAGJQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): O=c1cc(CC2COCCN2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: IJGHOSOBPANHLH-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.49, ALogP 1.67, HBA 7, HBD 3, PSA 96.34, QED 0.61
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@H](Oc2ccnc(C(F)(F)F)c2)CC1
InChIKey: XRGQPMDVEXLXHU-NIBCZPCXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 426.87, ALogP 5.97, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(Oc4ccccn4)c3)c2c1
InChIKey: RCLHIZBXRDCZCI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.32, ALogP 4.38, HBA 5, HBD 1, PSA 85.45, QED 0.6
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3F)o2)c(F)c1
InChIKey: DCBXLWBHLRKESD-ZBEGNZNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.79, ALogP 3.51, HBA 6, HBD 2, PSA 89.28, QED 0.63
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC=C=Cc2ccccc2-c2ccccc2-c2ccccc2)C1
InChIKey: HILHMDZVYKTQEG-JEMGFOFNSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in human HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.53, ALogP 5.99, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NC4CC4)s3)cccc2s1
InChIKey: QYQDTYWXMRWCEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 159.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.45, ALogP 3.62, HBA 4, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cncc(OCC4CC4)c3)ccc21
InChIKey: MFZDZSHUEDMMOH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Br)ccc32)cc1N1CCNCC1
InChIKey: YPOGBVDYAMBEKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 500.37, ALogP 4, HBA 6, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): Cc1[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2c(=O)c1C
InChIKey: KLNRFRZBHGCMCQ-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 2.76, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4O)s3)cccc2s1
InChIKey: BUMZHZANOYKXNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.42, QED 0.46
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C(c1cccc(OC(F)(F)F)c1)CC(=O)N2
InChIKey: OFAJQDZKLHAKGN-UHFFFAOYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at PAC-1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of PACAP-induced increase in intracellular cAMP level pretreated for 30 mins followed by PACAP stimulation measured after 1 hr by cAMP-Glo assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 340.26, ALogP 1.72, HBA 5, HBD 3, PSA 110.1, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: QYMWDYNNAYSCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.26, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1
InChIKey: QHPSFBDUEOVXLM-ISCRSJHHSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 582.49, ALogP 3.44, HBA 7, HBD 4, PSA 139.34, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)NO)cc2)CC1
InChIKey: VMDZCGSWWDTUMR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 249.31, ALogP 0.55, HBA 4, HBD 2, PSA 55.81, QED 0.61
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(CC#N)C2)CC1
InChIKey: SHLMQOCQLLXCPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 710.61, ALogP 6.13, HBA 11, HBD 2, PSA 124.87, QED 0.24
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccccc2C1=O
InChIKey: QWFBNRNRJZPZLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.45, ALogP 2.62, HBA 6, HBD 1, PSA 80.12, QED 0.76
Compound (SMILES): O=C1CCCc2[nH]c3c(Cl)cccc3c21
InChIKey: KGXKRVAEXSLXCJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 219.67, ALogP 3.34, HBA 1, HBD 1, PSA 32.86, QED 0.72
Compound (SMILES): COc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br
InChIKey: SUXGNJVVBGJEFB-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(CF)C(=N)N2)n1
InChIKey: JAVXNEFHLKIHME-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.48, ALogP 1.99, HBA 7, HBD 3, PSA 148.69, QED 0.63
Compound (SMILES): Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
InChIKey: RJGQMICHNOAJAA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.44, ALogP 3.22, HBA 5, HBD 2, PSA 85.41, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVQLPYKLAJLXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.57, ALogP 6.44, HBA 5, HBD 2, PSA 69.73, QED 0.3
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: HKKFKJQPLZBRND-NZXZSNJESA-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 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 371.44, ALogP 0.8, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): CCn1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)cc3)ncc2Cl)nc1C
InChIKey: PTHHSMQEASWBAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.05, ALogP 5.68, HBA 9, HBD 2, PSA 93.02, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)c2ccccc23)cc1
InChIKey: VANMNOXQEFIEGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 377.44, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CC(Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: GKWQGBRAJHDHPX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 233.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.47, ALogP 4.68, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIKey: QMLRYAOQDOORLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.6, ALogP 5.96, HBA 5, HBD 0, PSA 45.67, QED 0.25
Compound (SMILES): CC#CCOc1ccc2cc(C(c3ccc(C#N)cc3)n3cncn3)oc2c1
InChIKey: VCZRCOBTYSEEQW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 368.4, ALogP 3.94, HBA 6, HBD 0, PSA 76.87, QED 0.5
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2nc(-c3ccccc3)sc2N(C)CCCC)CC1
InChIKey: AQKTXILWSWWJPP-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.69, ALogP 3.4, HBA 8, HBD 3, PSA 152.61, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2CC[C@@H](N3CCCC3)[C@@H]1C2
InChIKey: KFHMCKUPBHRIIT-ZMYBRWDISA-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 measured by competitive radioligand receptor binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.35, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3C(F)(F)F)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: FZNUCRGPTJFOOB-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CC(=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: HBINNTKNYBEWSV-HKTXSPCFSA-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1019.3
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HLINLKANHGTGEM-KZNAEPCWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.42, ALogP 5.79, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CN)c2ccccc2)cc1.Cl
InChIKey: KFGRJOXHQIWAAD-RSAXXLAASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.33, ALogP 2.42, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
InChIKey: YDBRWOPZWNUZRH-PUFBLQPOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 576.74, ALogP 0.7, HBA 6, HBD 5, PSA 165.81, QED 0.25
Compound (SMILES): O=C(CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(N2CC[C@H](Nc3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: IKYUCWXRDPEMHZ-QFIPXVFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 678.71, ALogP 3.83, HBA 13, HBD 3, PSA 168.63, QED 0.18
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNc1cccnc1)c1ccc(Cl)cc1F
InChIKey: QFDPRQPDHHTIGZ-JNHBBQSGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 667.58, ALogP 7.91, HBA 5, HBD 4, PSA 103.35, QED 0.14
Compound (SMILES): N#Cc1cccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: NRUNZDYVOMDUSG-ZGCQUILYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.54, ALogP -0.28, HBA 12, HBD 5, PSA 209.66, QED 0.24
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)Cc4ccccc4)CC3)sc2n1
InChIKey: WHOCGBVYBJQANK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.55, ALogP 1.51, HBA 8, HBD 1, PSA 82.84, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCOc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: JIWBMVULUIEYGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.48, ALogP 3.58, HBA 9, HBD 3, PSA 147.11, QED 0.32
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIKey: DNEFLZKWUITLFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 285.37, ALogP 3.62, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1cc2c(=O)c3cccc(CC(=O)O)c3[nH]c2c(C)c1C
InChIKey: QCGQIQJOYUKHHQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse 293T Cells incubated for 48 hrs by QUANTI-blue assay
Measurement: EC50 = 66450 nM (pChEMBL 4.179999828338623)
Descriptors: MW 311.34, ALogP 2.93, HBA 3, HBD 2, PSA 79.39, QED 0.73
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(F)cc5F)CC4)cn3)CC2)cc1
InChIKey: XRDMDDSSWUSOAX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 571.63, ALogP 4.36, HBA 6, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(OC4CCC4)nc3)C[C@H]2C)n1
InChIKey: UYHRPCZNDBJPKM-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.58, ALogP 3.5, HBA 10, HBD 0, PSA 102.16, QED 0.47
Compound (SMILES): C=CC(=O)N(C)CC1CCN(c2cncnc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)C1
InChIKey: XRTXPBQLYHTFDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 517.63, ALogP 3.53, HBA 8, HBD 1, PSA 117.35, QED 0.45
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C(N)=O)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: JDCZOUNJAXKTRB-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.37, ALogP 2.28, HBA 7, HBD 2, PSA 116.47, QED 0.72
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cnnn2C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: XWYIVNKJVMSGSX-SKPPGDDKSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 880.96, ALogP -2.98, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C2CCCCC2)(C2CCCCC2)NC1=O
InChIKey: MUOGWSZZDRMXBO-NKIORRDJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells incubated for 1 hr by mass spectrometry method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 664.89, ALogP 4.12, HBA 6, HBD 4, PSA 144.91, QED 0.26
Compound (SMILES): c1ccc(-c2sc(C3(N4CCCC4)CCCCC3)cc2-c2ccc3cc[nH]c3c2)cc1
InChIKey: IOLYMVCZLAAFIO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR assessed as inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 426.63, ALogP 7.82, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)n2)c2cc(N3CCOCC3)ncc12
InChIKey: RCLJMRAGLYTMGG-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.42, ALogP 3.76, HBA 7, HBD 1, PSA 76.06, QED 0.69
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: MUHXGASCCALSAJ-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccncc1
InChIKey: AQRHOBAJRUFMDD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.51, ALogP 3.88, HBA 5, HBD 2, PSA 80.91, QED 0.5
Compound (SMILES): COc1nc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3C)cc2s1
InChIKey: NHMYKQBJKFHAAT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 13030 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.53, ALogP 3.54, HBA 9, HBD 3, PSA 132.12, QED 0.41
Compound (SMILES): CC1(NCc2ccc(C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: IRWBTWYNFIGFIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.42, ALogP 4.3, HBA 7, HBD 4, PSA 116.4, QED 0.29
Compound (SMILES): Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(=O)(=O)C1CC1
InChIKey: WJYGXBUCRKUVSG-OAHLLOKOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 614.15, ALogP 5.31, HBA 9, HBD 2, PSA 138.26, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCOCCOCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: BAEPJTNPQNBKFI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 819.02, ALogP 5.84, HBA 12, HBD 3, PSA 152.18, QED 0.08
Compound (SMILES): Fc1ccc(OCC(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: BUDXUDKFJOVZTH-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 428.42, ALogP 4.24, HBA 6, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GFHQSNHGGSKSHQ-DEBXOOHRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1870.17
Compound (SMILES): O=C(Nc1ncccn1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: NNFSUSXMQQHKTB-BFPDHSSHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 7714 nM (pChEMBL 5.110000133514404)
Descriptors: MW 335.37, ALogP 2.03, HBA 6, HBD 1, PSA 89.36, QED 0.93
Compound (SMILES): NC1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: JNZCXNBTGUHDRZ-WDQSGBGGSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1015.2
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(Cl)cc4O)nn3)c3c(N)ncnc32)C1
InChIKey: AQURWLAYMJNDEE-CYBMUJFWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.91, ALogP 2.36, HBA 10, HBD 2, PSA 140.87, QED 0.44
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
InChIKey: OXCYLZAOKAPGPF-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.27, ALogP 4.83, HBA 4, HBD 1, PSA 68.27, QED 0.66
Compound (SMILES): COc1ccc(CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])cc1
InChIKey: MPORHAUKMJYTMM-IWWWZYECSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1029.16
Compound (SMILES): CC(C)c1nc(Nc2ccc(C(=O)O)cc2)c2c(=O)[nH]ccc2n1
InChIKey: SIJWVRAGUILXFR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 324.34, ALogP 2.88, HBA 5, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)(=O)Nc3ccc([18F])cc3)cc2)cc1
InChIKey: GRJJUQLZQNYHJX-MIGPCILRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 475.47, ALogP 5.81, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: YSTJPENPDMKVLQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.66, ALogP 4.85, HBA 6, HBD 2, PSA 65.43, QED 0.39
Compound (SMILES): C=CCO[C@H]1CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC3CCC3)NC(=O)[C@H]12
InChIKey: UHXJGPXJMFGPOC-DFFBEYLDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2064.48
Compound (SMILES): CNC(=N)NCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1
InChIKey: BXCVJKNZRMRWIF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.41, ALogP 1.59, HBA 5, HBD 6, PSA 135.57, QED 0.2
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: RDNFGFLAUBFYEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 471.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 686.73, ALogP 4.35, HBA 9, HBD 4, PSA 171.7, QED 0.12
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(Cl)ccc3-c3cn[nH]c3)o2)cc1OC
InChIKey: GOSZOBCGZUABOQ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.81, ALogP 4.46, HBA 6, HBD 1, PSA 86.06, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YPEGMZWYPCFVRN-JIFLLTKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1190.52
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccccc3Cl)cc2)S1
InChIKey: DAUNZNGVBFJIKV-ZMOGYAJESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.98, ALogP 5.56, HBA 6, HBD 1, PSA 88.07, QED 0.42
Compound (SMILES): Nc1sc(CCC(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: BDGRIBXDXGNZNA-OKEKRWOHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 767.83, ALogP 4.72, HBA 13, HBD 6, PSA 197.74, QED 0.06
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: RUXMHMIXFOLLIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.95, ALogP 4.55, HBA 7, HBD 0, PSA 119.29, QED 0.35
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3Cl)cc2)CC1
InChIKey: RSCHXEOUISWEEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.6, ALogP 5.98, HBA 9, HBD 1, PSA 84.11, QED 0.24
Compound (SMILES): CC(n1c(=O)n(-c2cc(OC(F)F)ccc2F)c2ccc(C(=O)NC3(C)CS(=O)(=O)C3)cc21)C(C)(C)O
InChIKey: FSPAFQBOWPGDDB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.55, ALogP 2.78, HBA 8, HBD 2, PSA 119.63, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(c3cccnc31)OC(C)(CCO)CC2C=C(C)C
InChIKey: NHHIFKIWCXLSGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 356.47, ALogP 3.78, HBA 5, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): CS(=O)(=O)NCc1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: PAZVSYFVBKEJNF-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 311.32, ALogP 0.33, HBA 6, HBD 3, PSA 121.52, QED 0.73
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3c(F)c(F)c(F)c(F)c3F)[C@H]2S1(=O)=O
InChIKey: LBGNOOANBBSFHY-SLYNCCJLSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 562.47, ALogP 1.73, HBA 7, HBD 1, PSA 119.08, QED 0.18
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2ccsc2)c1C
InChIKey: RWBRNZIJWLUIGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 219.31, ALogP 3.56, HBA 2, HBD 1, PSA 32.86, QED 0.77
Compound (SMILES): Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIKey: IJFKMPSAJAXBBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length HPK1 (unknown origin) assessed as inhibition constant in presence of ATP by HTRF assay
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 474.54, ALogP 3.64, HBA 8, HBD 3, PSA 127.98, QED 0.39
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(F)cc2)cc1
InChIKey: ZTFLZVSCOJGXCT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.36, ALogP 3.22, HBA 5, HBD 2, PSA 101.29, QED 0.64
Compound (SMILES): C=C(C)c1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1
InChIKey: MYVDBDYVHBZGPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 241.45 nM (pChEMBL 6.619999885559082)
Descriptors: MW 859.94, ALogP 6.31, HBA 10, HBD 5, PSA 200.8, QED 0.06
Compound (SMILES): CCC[Si](CCC)(CCC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JHEDEVPRZXMGKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.48