lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: DIGITNJNKDAVTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 543.64, ALogP 7.09, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(F)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NCJKZYZUTCTNGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCC4)CC3)C1)CCO2
InChIKey: FVDYAROIOZGHPB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.52, ALogP 4.54, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOC3)C[C@@H]2C1
InChIKey: OXKGTOAHTYULQD-IVGNWBEBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.52, ALogP 3.28, HBA 6, HBD 0, PSA 48.11, QED 0.69
Compound (SMILES): CCn1c(N[C@H]2C[C@H](NC(=O)c3ccccc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: RSFVNAPMBOSQRU-SHTZXODSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.88, ALogP 3.17, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): Fc1cccc2cc[nH]c12
InChIKey: XONKJZDHGCMRRF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(Cl)nc3C#N)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: XACKOZYBLPEJEB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 15827 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.79, ALogP 3.96, HBA 11, HBD 0, PSA 129.33, QED 0.29
Compound (SMILES): COc1ccc(-c2cn(CCCCCCC(=O)NO)c3ccc(C#N)cc23)cc1OC
InChIKey: PBHSOTYDKKWYQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 421.5, ALogP 4.65, HBA 6, HBD 2, PSA 96.51, QED 0.28
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(NC2CN(CCCF)C2)cc1
InChIKey: FOQJPVTWIRLVHN-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.62, ALogP 6.02, HBA 5, HBD 2, PSA 44.73, QED 0.4
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C(C)C)nc3C)oc12
InChIKey: AGWYRFVJWSGEKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: MUDZADUDWSYEMH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.44, ALogP 2.79, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(C)C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: VPDCMERBMWPFPM-VRBWOUDSSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.08, ALogP 6.02, HBA 7, HBD 2, PSA 109.97, QED 0.31
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: RIEMJHUMDAMHIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 690.8, ALogP 6.37, HBA 10, HBD 2, PSA 145.4, QED 0.1
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: JDVGNGSRNNYSRP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 410.83, ALogP 4.29, HBA 5, HBD 0, PSA 52.71, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: FAVNVIQLLZLIEV-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 682.69, ALogP 6.29, HBA 8, HBD 2, PSA 103.59, QED 0.23
Compound (SMILES): CCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCC(N)C3)n1
InChIKey: OYIOQNBNGNIPDQ-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 392.46, ALogP 2.83, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): CCc1ccc(OC)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: FRBJWYWBPGIRGZ-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.45, ALogP 3.6, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)ccc1OCC1CCN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIKey: MJCCQACIOGVWGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 515.44, ALogP 6.82, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC
InChIKey: GZAVJDPTXDYRLB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Boc-Ile-Glu-Gly-Arg-AMC as substrate by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.36, ALogP 2.18, HBA 8, HBD 1, PSA 112.65, QED 0.61
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1ccccc1F
InChIKey: ALNTUZDQOLSLOZ-ARELOHKISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 429.49, ALogP 1.88, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl
InChIKey: COBSKSLDBJBGEK-MERQFXBCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: SNGWMUAHOLHDNT-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): CCCCCc1cc(O)c([C@H]2C=C(CO)CC[C@@H]2C(C)C)c(O)c1
InChIKey: HQWTZGLRGCSGTB-MSOLQXFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from CHO cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.48, ALogP 4.9, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)ccc2F)n1
InChIKey: LIWGBMDDBQFVJI-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CN1C(=O)C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)NCCC/C=C/CNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: KUKFVLSATYSWQD-AUXUEWEXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to wild type SARS-CoV-2 main protease expressed in Escherichia coli assessed as inhibition constant using fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 584.55, ALogP 4.72, HBA 5, HBD 2, PSA 94.64, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1cccc(C(=O)NCCc2c[nH]cn2)c1
InChIKey: ROSNIOAWJWZICE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.4, ALogP 1.08, HBA 4, HBD 4, PSA 115.56, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CCC5)[nH]n4)cn3n2)cc1F
InChIKey: JJNDYWVSOBGLHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 in human MDA-MB-231 cells pretreated with compound for 4 hrs followed by compound washout measured after 3 days
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.49, ALogP 3.83, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2c1
InChIKey: UAYMJWWDGVXSJC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.4, ALogP 5.58, HBA 2, HBD 3, PSA 56.5, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2CCCO2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: OKEPTOCYYOYGHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.48, ALogP 4.34, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCC(=O)NCCOCCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CCN1CCOCC1
InChIKey: AASHVZMMMNLRQQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1065.19
Compound (SMILES): COC(=O)c1ccc(-n2cc(C(Cc3ccccc3)n3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)cc1
InChIKey: GRJYBDUBUXRTCX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 642.5, ALogP 5.61, HBA 11, HBD 0, PSA 118.95, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: GXIGXHWUVJEJPY-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.69, ALogP 5.57, HBA 9, HBD 2, PSA 113.85, QED 0.27
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCCc2c[nH]c3ccccc23)CCNC1
InChIKey: QUOUBSKMLIAEFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 548.65, ALogP 1.23, HBA 8, HBD 5, PSA 155.58, QED 0.2
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(S(=O)(=O)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: HEYZKXFKHWPTHI-LQJZCPKCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 658.83, ALogP 3.83, HBA 10, HBD 3, PSA 152.67, QED 0.22
Compound (SMILES): O[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(F)(F)F)cn4n3)n2)C[C@@H]1F
InChIKey: PYNYUHSXGHLWOH-JKSUJKDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 525.51, ALogP 3.46, HBA 10, HBD 2, PSA 101.97, QED 0.5
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: GLHYRQWMDPGWCN-YWKLCCRHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch clamp electrophysiology
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.57, ALogP 6.18, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: WZRQYPLKIISUSR-BHGWPJFGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 491.98, ALogP 3.45, HBA 7, HBD 4, PSA 142.08, QED 0.23
Compound (SMILES): C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: PYNQHBOMJOHQNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 519.65, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.18
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3)cc2C(N)=O)c1
InChIKey: YKZHROVHDAPJHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.37, ALogP 4.12, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): O=c1c(N2CCNCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: UOHNEAADIXPGFK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 438.5, ALogP 1.96, HBA 9, HBD 1, PSA 93.24, QED 0.46
Compound (SMILES): CCC(c1cn(-c2cnn(C(F)F)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: PTWKKBQBDFITCW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 8127 nM (pChEMBL 5.090000152587891)
Descriptors: MW 562.37, ALogP 4.58, HBA 11, HBD 0, PSA 110.47, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC.Cl
InChIKey: DBVJCWPHJNURGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HRNFTXFULYDJEK-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 561.64, ALogP 4.62, HBA 9, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCOC[C@H]3CO4)c12
InChIKey: RHXRGHHLFRILLC-YXERLDLWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12D mutant in human SW620 cells assessed as inhibition of ERK phosphorylation at Thr202/Tyr204 residues incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 657.12, ALogP 5.84, HBA 10, HBD 1, PSA 109.76, QED 0.29
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(-c4nnn[nH]4)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: FDDWGMFSUHYEEF-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.46, ALogP 1.92, HBA 10, HBD 1, PSA 125.39, QED 0.38
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2Br)s1)C(=O)O
InChIKey: TZFJBKHOXQOXRS-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.14, ALogP 3.08, HBA 4, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2c(c1)OC(F)(F)O2
InChIKey: RXAYFIYQWQGNIG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.43, ALogP 3.33, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): Cn1ccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: FVAQFUCJTPHNNI-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.4, ALogP 2.45, HBA 7, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-UNHDOIQYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(/C(N)=N/O)cc2)c1
InChIKey: IMCAKSRFVKJJSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: RXOWDYGZAORXAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 515.59, ALogP 6.58, HBA 6, HBD 2, PSA 93.28, QED 0.28
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: GPEWNXJYTBPPIV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2Cl)c1
InChIKey: YTTNKXUAJRPSAF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 487.86, ALogP 5.97, HBA 5, HBD 2, PSA 92.14, QED 0.43
Compound (SMILES): Fc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: VVTSYANGGSQUBF-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.44, ALogP 4.85, HBA 3, HBD 2, PSA 49.31, QED 0.23
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)on4)cc3)ccn2)cn1)NO
InChIKey: OZVTYJMZSKNRDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.53, ALogP 5.84, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(CO)c1
InChIKey: CSUFTNJBZLYBIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 552.57, ALogP 4.88, HBA 8, HBD 3, PSA 144.73, QED 0.23
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: FDHGPXLLNWPPBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.02, ALogP 4.56, HBA 6, HBD 1, PSA 71.74, QED 0.45
Compound (SMILES): O=C1CCC(c2ccn[nH]2)C(=O)N1
InChIKey: GQVRPMQPHSTVCW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 179.18, ALogP -0.07, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cncs1
InChIKey: QWUISYDBRADMPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 2.31, HBA 6, HBD 2, PSA 80.04, QED 0.82
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: CHGQYFURBHRNMA-QBHOUYDASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 421.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 770.27, ALogP 4.53, HBA 12, HBD 2, PSA 182.02, QED 0.15
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3cccnc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: YEAQQCBAQBWTDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 569.32, ALogP 5.63, HBA 5, HBD 3, PSA 122.74, QED 0.25
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccc(Cl)cc2)N1c1ccccc1
InChIKey: RSEZPTUSUAZTRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.94, ALogP 6.41, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: UIORNKAQPQNGSB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 387.44, ALogP 4.99, HBA 5, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): COc1ccccc1-c1csc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2)n1
InChIKey: SFVJILIRZYZVKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1ccccc1
InChIKey: ASDJEXFAWDPZFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.44, ALogP 3.37, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: CEIHNGMIGYACEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.32, ALogP 3.45, HBA 4, HBD 3, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: OLEJHZMITMHHOJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: GOSWPXAUAIFBQY-NSKAYECMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 646.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.87, ALogP 4.65, HBA 6, HBD 3, PSA 121.85, QED 0.22
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(F)cc(Cl)c1
InChIKey: MUWZNKLYBNDADM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCCNCc1[nH]c2c(=O)n(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)cc(Cl)c2c1Cl
InChIKey: NCEIEBXBTPZBKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 511.46, ALogP 5.11, HBA 6, HBD 2, PSA 80.53, QED 0.34
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: YXTOLXSDGLHZLJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1
InChIKey: RMXXQIGYECFNBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.53, ALogP 4.1, HBA 8, HBD 1, PSA 96.37, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCN(C)CC3)c2cc1OC
InChIKey: XAFOOAMKAWDIFD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 25.39 nM (pChEMBL 7.590000152587891)
Descriptors: MW 489.54, ALogP 4.95, HBA 6, HBD 0, PSA 47.06, QED 0.42
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(C(C)C)c3nc12
InChIKey: GQOSQENPEBOJNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Mixed type inhibition of human his-tagged 15-LOX-2 expressed in Escherichia coli BL21 DE3 pLysS cells assessed as inhibition constant by lineweaver-burk plot analysis
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.51, ALogP 1.08, HBA 8, HBD 2, PSA 104.72, QED 0.6
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ZNVXFVLXHQCAGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16490 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Fc1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: MXHGIGZYYSWRLF-FKHAVUOCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 353.48, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-KSFYIVLOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCCC1
InChIKey: JPMPNJCZFVFAOC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.98, ALogP 5.46, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1c(C(C)C)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VRZIUIWMDBIFKV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 351.39, ALogP 3.62, HBA 4, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1
InChIKey: GPBQJOVGGZYZGG-PPJWLVRDSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CN(C)C[C@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: CDSCKKVCQGIMOU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: HGMCCEBEOOHNJE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(Cl)cc2)c1
InChIKey: DJCSRBMGHYCICQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.8, ALogP 4.18, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1c(F)cc(F)cc1F
InChIKey: DKGFZZWXZPPFTH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 608.58, ALogP 4.17, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCC1CCN(C)CC1)ncc1c(N)nc(-c3cnccn3)cc12
InChIKey: UKNBTMNSJNQBKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.51, ALogP 3.55, HBA 8, HBD 1, PSA 99.28, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(Cl)cc2OC1
InChIKey: JDIBLXJHWAAUMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CN1Cc2cc(-c3cc(-c4cccc(C(N)=O)c4)no3)c(O[C@H]3CC[C@@H](O)CC3)cc2C1=O
InChIKey: MFRROBXHOXKZGB-HDICACEKSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.49, ALogP 3.38, HBA 6, HBD 2, PSA 118.89, QED 0.62
Compound (SMILES): O=C(NO)c1ccc2ncc(Nc3ccccc3)cc2c1
InChIKey: OCYDUZIKEHTCLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 279.3, ALogP 3.1, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: JNEHAHKFESRYHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVRATKZMUIJAMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.38, ALogP 4.25, HBA 4, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cc(C)c(C)c(C)c3)ncc21
InChIKey: IOHXBODAOQJRST-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.62, ALogP 5.86, HBA 5, HBD 1, PSA 70.87, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: AXRBPNKTIHIPSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.46, ALogP 5.66, HBA 6, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GCKUNESXPMBZPN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.95, ALogP 5.44, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIKey: BOZLQHOIHAUIKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.45, ALogP 2.82, HBA 5, HBD 1, PSA 76.02, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3scnc3c2)c1
InChIKey: XIWUKSWPQRAIFQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52