lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1c[nH]c2cc(Cl)ccc12
InChIKey: PDJJGACQAPVGGN-URORMMCBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCN(C)C1=O
InChIKey: MLBTZVKJCAQEHY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506, ALogP 4.93, HBA 4, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc(-c4ccncc4)cc3)c(O)cc2Br)C1=O
InChIKey: GWDCWLPRJXFHGD-JAIQZWGSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.34, ALogP 5.68, HBA 6, HBD 1, PSA 79.73, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)cn1
InChIKey: DMZUAELZDQPIBP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.59, ALogP 6.3, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIKey: VWPDJVRLHVUTDM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.51, ALogP 3.79, HBA 8, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): Nc1cc(Cl)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
InChIKey: FIVLBNRZTBFFFL-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.89, ALogP 3.58, HBA 4, HBD 4, PSA 113.32, QED 0.35
Compound (SMILES): C[C@]1(Nc2nc(-c3ccncc3)nc3cnccc23)C[C@@H](O)C1
InChIKey: PTPZOJYJIOCLLO-LAUQKZGBSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.36, ALogP 2.41, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: JUTKBCMKYVSMAH-HEPAVRJISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3600.31
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: MFCMZZJJWSGIEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.33, HBA 2, HBD 3, PSA 73.99, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)cc1
InChIKey: ADDBMVAFDVHRAU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.5, ALogP 3.18, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: INRHVVZRABHGNS-QZUMAIPQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3274.85
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(NC(=O)CCC(=O)NO)c1
InChIKey: PWTZHTPEIMCHHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.47, ALogP 2.7, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccc(N(C)C)cc2)cc1O)Cc1ccc(N(C)C)cc1
InChIKey: NRWUSPBIPBJDMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 660.9, ALogP 5.29, HBA 8, HBD 4, PSA 111.62, QED 0.1
Compound (SMILES): Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: DHRIDKDAONJZLF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.54, ALogP 4.67, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)=CCOc1cc2c(=O)c3c(O)cc(O)cc3oc2cc1O
InChIKey: JIOYGZLGTICNFC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to recombinant human RXRalpha LBD (592 to 1386 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence quenching assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.32, ALogP 3.41, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1nc-2c[nH]1
InChIKey: MMBQDAZDJYRMKG-XBDCORATSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 549.03, ALogP 5.78, HBA 5, HBD 4, PSA 128.45, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC1=O
InChIKey: TVIZZRKCCXTCLO-NQSBVMQHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2867.48
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=N)N)C5)ncc3F)cc2n1C(C)C
InChIKey: CEIAWFVLEUQXHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 534.62, ALogP 3.98, HBA 8, HBD 3, PSA 124.87, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UOLINKNWMGMDSC-UVOLYARMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1684.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: MZLDHCSWGXPGJS-DQEYMECFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 627.73, ALogP 3.01, HBA 8, HBD 6, PSA 202.38, QED 0.06
Compound (SMILES): COc1ccc(CNc2nnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: RZSVRGACHIFVSJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.45, ALogP 4.24, HBA 5, HBD 1, PSA 50.28, QED 0.75
Compound (SMILES): CCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: NZOYMGWVKRTJGP-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.51, ALogP 3.19, HBA 5, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): NC(=S)n1nc(-c2ccc(Cl)cc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: IVEOOKGWXNSUAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 562.1, ALogP 7.39, HBA 6, HBD 1, PSA 70.89, QED 0.21
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2-c2ccc(F)cc2)c1C#N
InChIKey: OACRRIRKPJAVFE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.53, ALogP 5.64, HBA 7, HBD 2, PSA 109.1, QED 0.32
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[C@H](C(=O)N5CC(C#N)C5)CC4)cc23)c1
InChIKey: GGYSLDGGLQVHQK-UEVCKROQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.62, ALogP 5.68, HBA 5, HBD 1, PSA 81.91, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C(C)(C)O)c(F)c3F)c2C)C1
InChIKey: HKYGGVCUSXGWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.53, ALogP 3.71, HBA 7, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: HNLPCBJRLMCWJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2cncc(F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: WZBORHFEYHAKDC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.3, ALogP 4.3, HBA 4, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1OC(F)(F)F
InChIKey: TZWVRQYEZNQBPM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.31, ALogP 7.81, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): O=c1c2ccccc2sn1NCc1ccccc1
InChIKey: WCFGJULPEWYMOV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C201A/C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 256.33, ALogP 2.81, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DMEBIXSEOQGIIP-LLVVAHPMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2941.4
Compound (SMILES): C[C@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PRWQQLFMBINSAW-NHYWBVRUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.38, ALogP 1.25, HBA 6, HBD 4, PSA 112.88, QED 0.54
Compound (SMILES): Cc1ccc2nc([C@@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: VZAVDSHZLZPBFD-WJOKGBTCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 593.73, ALogP 6.47, HBA 6, HBD 0, PSA 87.98, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BSICDIBRXJYNPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SC[C@H]1c1ccccc1
InChIKey: BCDWEYSMCDBNJS-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 469.52, ALogP 4.23, HBA 7, HBD 2, PSA 102.49, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccc4)cn3)cn2)ccn1
InChIKey: OZRNKXFMUVNVFC-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.45, ALogP 4.7, HBA 4, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)[C@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XRWGWRHXWJHKMY-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): CC(=O)N1CC[C@H](Oc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2F)C1
InChIKey: MIJWDIRVJTWXIC-XIKOKIGWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.49, ALogP 4.85, HBA 6, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(N)cc3)nn2)c1
InChIKey: LITJLRLFCULLSS-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.49, ALogP 3.37, HBA 8, HBD 1, PSA 109.33, QED 0.46
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: YDSPBMVKWIIBIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 370.54, ALogP 6.15, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1C1CCOCC1
InChIKey: NTFXSLRFNIPLJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.35, ALogP 1.92, HBA 7, HBD 1, PSA 90.1, QED 0.59
Compound (SMILES): O=C(O)COc1ccc(OCc2nc(-c3ccccc3)cs2)cc1F
InChIKey: BSZHZUTYJJTQEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.99, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cncc(-c2ccccc2)c1
InChIKey: GSTUIJXFPBFFKN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 353.4, ALogP 2.37, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCCC2)cc1
InChIKey: KCQVOODGJSTOAU-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.7, ALogP 4.74, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: JDWZQAYUVVDHKP-AAEUAGOBSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.8, ALogP 3.82, HBA 5, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: BPPBYUPUAFZCNN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.39, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(C)(O)CC3)cc(C(F)(F)F)c2)cc1
InChIKey: MDASSVJKIBHXMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.45, ALogP 4.24, HBA 4, HBD 3, PSA 90.9, QED 0.65
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN(CC)CC)cc5)nn4)c3)nn2)cc1
InChIKey: KYDXAQNIKPHTTP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human A2780 cells incubated for 10 mins by SYBR Green 1 staining based TRAP assay
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 648.82, ALogP 5.52, HBA 10, HBD 2, PSA 126.1, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRVNFWDNZGEBHE-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3657.14
Compound (SMILES): O=C(O)c1cccc(/C=C/C(=O)c2ccc(O)c(F)c2)c1
InChIKey: PSGSEVHDJMRRDD-GQCTYLIASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.26, ALogP 3.13, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)C1
InChIKey: STCBITIZMNQJLU-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.5, ALogP 4.02, HBA 4, HBD 3, PSA 94.3, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)O)CC2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: SXPVPZKPDCHOAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.89, ALogP 3.88, HBA 5, HBD 3, PSA 112.57, QED 0.58
Compound (SMILES): CC(C)Cc1cc2c(cc1F)OC[C@H](CS(N)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NREZDYQUMMSPNC-OAHLLOKOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 477.51, ALogP 2.05, HBA 6, HBD 2, PSA 128.03, QED 0.68
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)c4ccccc4)CC32)nn1-c1ccccc1
InChIKey: AJDSKTXYDMITDW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 442.56, ALogP 3.71, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2cc(C(C)=O)ccc21
InChIKey: FIJCSQMRNIRDOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.92, ALogP 4.82, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): Fc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: ONKSFHXYNMMECZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): O=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIKey: DAJRSUVHNOQEIA-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 33880 nM (pChEMBL 4.46999979019165)
Descriptors: MW 459.48, ALogP 5.78, HBA 6, HBD 0, PSA 65.6, QED 0.34
Compound (SMILES): COc1cc(CCNC[C@@H](O)COc2cccc3ccccc23)ccc1OCCSSCCN
InChIKey: ZBAVHTZBLFYIAR-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.7, ALogP 4.14, HBA 8, HBD 3, PSA 85.97, QED 0.2
Compound (SMILES): CCOc1cccc2cc(C(=O)NNC(=O)c3cc(Cl)ccc3O)c(=O)oc12
InChIKey: KFQOUBIMANNOIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.79, ALogP 2.63, HBA 6, HBD 3, PSA 117.87, QED 0.46
Compound (SMILES): CCOC(=O)CCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: ZUEVVXVZOPNHSY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.65, ALogP 6.86, HBA 8, HBD 1, PSA 104.43, QED 0.12
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: YDUNRYUWXVQRPZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 3.29, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Br)c(O)c2)CC1
InChIKey: ITHRRHVJXKNCGU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.71, ALogP 4.54, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
InChIKey: IDIAOYLIGRSJIR-IXCJQBJRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 744.74, ALogP 4.22, HBA 10, HBD 4, PSA 214.25, QED 0.04
Compound (SMILES): C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](O)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1
InChIKey: GWWNTMXDPAQSNY-DKZFEZHHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.69, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C1NC(=O)C(n2ccc3ccncc32)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: KVDCWDZXPPPARJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.48, ALogP 3.3, HBA 7, HBD 1, PSA 86.74, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2O)nn1)C(=O)NO
InChIKey: IFXCXCKATHFJNU-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.39, ALogP 0.69, HBA 7, HBD 5, PSA 141.4, QED 0.36
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(F)cc2)C2CCCC2)n1
InChIKey: NGSUFUKVEGJTEK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.44, ALogP 2.67, HBA 7, HBD 0, PSA 78.17, QED 0.79
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIKey: LXSODRTWQNWTOG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.46, ALogP 1.87, HBA 8, HBD 2, PSA 141.07, QED 0.46
Compound (SMILES): O=c1c([N+](=O)[O-])c(NCCc2ccc(O)cc2)nc2scnn12
InChIKey: KZWZKCAHOPKKBX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.33, ALogP 1.42, HBA 9, HBD 2, PSA 122.66, QED 0.53
Compound (SMILES): Nc1ccc2oc(N3CCCCC3)nc2c1
InChIKey: HUBLYOMFVGUXJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 217.27, ALogP 2.4, HBA 4, HBD 1, PSA 55.29, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(/C=C/c1cccc(C#N)c1)CS(=O)(=O)O2
InChIKey: VOUNLHMMTHEDPL-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 391.45, ALogP 3.57, HBA 6, HBD 0, PSA 84.98, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: OTKMHDVPFOECAQ-WCWDXBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.44, ALogP 3.45, HBA 5, HBD 1, PSA 69.53, QED 0.77
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC([C@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2.O=C(O)C(F)(F)F
InChIKey: SFHGAUFJGIJDAV-BOXHHOBZSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 447.51, ALogP 4.02, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): Cc1onc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1C
InChIKey: INEHMKWQRUJBHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.46, ALogP 4.74, HBA 6, HBD 1, PSA 91.39, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QJNTXRSPVHTKDD-KXBPRMRFSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4748.29
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: MFKZRYOUKBRIAU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 518.53, ALogP 7.12, HBA 6, HBD 2, PSA 101.66, QED 0.22
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](NS(C)(=O)=O)C1
InChIKey: KCGHNEUWTNNXMF-WCIQWLHISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518.6, ALogP 2.22, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIKey: SEPXWCACIOXTBL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.35, ALogP 4.98, HBA 5, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): Cl.Cl.NCc1cc(=O)c2cc(C(=O)N3CC[C@@H](N)C3)ccc2o1
InChIKey: SVJKJNKVLOLJTE-YQFADDPSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.32, ALogP 0.42, HBA 5, HBD 2, PSA 102.56, QED 0.83
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1
InChIKey: FMLUJZYJYOSNRI-ZOQUXTDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.18, ALogP -1.53, HBA 8, HBD 5, PSA 188.38, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2ccn(C/C(F)=C/CN)c2)c1.Cl
InChIKey: DBKSDTZAAGBNNW-PSUINESXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.42, ALogP 2.22, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4cccc(OC)c4)cc3O2)cc1
InChIKey: ATMBNRGVVMJYDW-CPJSRVTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.51, ALogP 5.16, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): O=C(NCc1cccc2c1OCCCO2)c1ccc(-c2ccncc2)cc1
InChIKey: ZNHSSCHACDGIFB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.41, ALogP 3.84, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIKey: BRGYOPPPLZOGBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.78, ALogP 3.22, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)nc1
InChIKey: YJAFEZNEDQWNIO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.61, ALogP 5.58, HBA 5, HBD 2, PSA 96.36, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)C5CCCC5)CC4)c3c2)cc1NS(C)(=O)=O
InChIKey: AYEAOMVYFPVVSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 524.65, ALogP 3.67, HBA 8, HBD 2, PSA 126.41, QED 0.48
Compound (SMILES): [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1
InChIKey: INKJUFURQWCVDO-PMACEKPBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCAP cells using NAAG as substrate measured after 2 hrs by amplex red reagent based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 583.04, ALogP 3.78, HBA 6, HBD 5, PSA 222.1, QED 0.07