lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: XLUIVHJNRDOGBJ-RSUIULPCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 4138.85
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
InChIKey: YBOSMXKKLRKHMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(Cl)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MRGJZAOOWMZZOJ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 751.26, ALogP 7.55, HBA 8, HBD 2, PSA 149.64, QED 0.09
Compound (SMILES): Nc1c2c(nc3c1C(c1c(Cl)cccc1Cl)c1ccc4cccnc4c1O3)CCCC2
InChIKey: WVVSTSGDMRUNIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.35, ALogP 6.68, HBA 4, HBD 1, PSA 61.03, QED 0.31
Compound (SMILES): Cc1cncc(Cc2ccc(N3CCOCC3)nc2)c1
InChIKey: OPDIZDVHDXKSKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 269.35, ALogP 2.21, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): COc1cc(C=O)cc(OC)c1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: MNEDQPSKEOBSAR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 483.48, ALogP 3.51, HBA 9, HBD 0, PSA 109.61, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: OXQUBXCLKKQRCE-GEIPQBTESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1684.99
Compound (SMILES): O=C(O)CC1CCCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WHKWBAZUOHKJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 394.3, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N=C(/C)N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: USZJQXRJRFDUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.02, ALogP 4.27, HBA 4, HBD 1, PSA 109.71, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2
InChIKey: AODHUACGSXASNY-NDEPHWFRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 556.58, ALogP 2.14, HBA 9, HBD 4, PSA 157.72, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: QJDRBHVMOOPIGE-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.47, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Cl)cc3cc(-c4ccccc4)nn23)c1
InChIKey: QPDZIPBHOGIEFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.79, ALogP 4.2, HBA 4, HBD 1, PSA 59.53, QED 0.6
Compound (SMILES): O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: VTHMIYYUFBULTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 560.09, ALogP 7.59, HBA 6, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIKey: NJTRGQHOMMWIHW-DNQXCXABSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 559.66
Compound (SMILES): COc1nn(CC(=O)O)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: NKFFHONHDOSSTB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.25, ALogP 2.03, HBA 8, HBD 2, PSA 136.3, QED 0.6
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cn2)n1
InChIKey: PPEFAUONQBKWLW-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.49, ALogP 3.19, HBA 8, HBD 0, PSA 102.58, QED 0.43
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: LUYJEHLSWSKNPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.64, ALogP 4.52, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PPDZEZPIUFYUHG-BLSIRIBZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1974.4
Compound (SMILES): COc1ccc2c(c1)C(CO)CN(CCCCc1ccccc1)CC2
InChIKey: WCPYKHQMSBMCQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.48, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1cccc(COc2ccc(-n3cc(C(=O)O)nn3)cc2C#N)c1
InChIKey: YNKYOKOZYNYZQP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.33, ALogP 2.42, HBA 7, HBD 1, PSA 110.26, QED 0.73
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: FNEXMGQSERPIOV-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.56, ALogP 3.23, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2csc(N3C(=O)c4ccc(F)cc4C3=O)n2)cc1
InChIKey: PYDKVOQNXQVKGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.35, ALogP 3.62, HBA 5, HBD 0, PSA 74.06, QED 0.66
Compound (SMILES): CNc1nc(CCc2ccc3c(c2)OCO3)nc2sc(C(=O)O)c(C)c12
InChIKey: YOUVRBMXFAEBPS-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.42, ALogP 3.25, HBA 7, HBD 2, PSA 93.57, QED 0.71
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: CRVMZHXYLKYHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 619.03, ALogP 4.38, HBA 10, HBD 1, PSA 151.54, QED 0.27
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cccnc1
InChIKey: BYEIVWVQTCXXCO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.32, ALogP 4.44, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): Cc1cc(N(Cc2ccc(/C=C/CN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: ADLVHQUDPROVIJ-CMDGGOBGSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.69, ALogP 5.19, HBA 5, HBD 0, PSA 35.5, QED 0.55
Compound (SMILES): CCc1cnc(N2CCC(n3nnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIKey: BSQQUJUEDAMHJB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.58, ALogP 3.7, HBA 8, HBD 0, PSA 93.87, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1
InChIKey: ZQULGQNNJUBPOZ-PSLIRLAXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.43, ALogP 4.2, HBA 4, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: XEZXTGPKDIDEDJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 468.52, ALogP 4.38, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: ZMXUTGGKOIFFBD-NVQRDWNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 447.93, ALogP 1.97, HBA 10, HBD 3, PSA 123.14, QED 0.51
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F
InChIKey: CPXOWRQRNQUDQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 392.4, ALogP 5.33, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCc4ccccc4C(=O)O)cc32)cc(C)c1Cl
InChIKey: LXHWTNSLSUVRLQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): N#Cc1cc(-c2cccc3ncnn23)cs1
InChIKey: HLUVSVVHKNYNGT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.26, ALogP 2.33, HBA 5, HBD 0, PSA 53.98, QED 0.64
Compound (SMILES): CC[C@@H](C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O
InChIKey: SVOFPTVACXACGU-SECBINFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 365.42, ALogP 1.44, HBA 8, HBD 3, PSA 150.29, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIKey: YNUCVHDPBKKFBD-DENIHFKCSA-N
Target: ELAV-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14576
Assay: Inhibition of ELAV3 (unknown origin)-artificial ARE complex formation after 30 mins in the presence of biotin-labeled RNA probe by chemiluminescence nucleic acid detection method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(OC)c1)CCCC3
InChIKey: CAUVZJKXQCPDDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.54, ALogP 5.05, HBA 6, HBD 1, PSA 83.67, QED 0.54
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc(-c2cnc(Nc3ccccc3)nc2OCC2CCNCC2)cc1
InChIKey: VQJXLQRTWFSTIB-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.64, ALogP 5.07, HBA 7, HBD 4, PSA 116.85, QED 0.21
Compound (SMILES): O=C1c2cc(F)ccc2N(CC2CCC2)C(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: GLCGQTWBUIHJMH-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.74, ALogP 7.14, HBA 5, HBD 0, PSA 44.61, QED 0.21
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: KZEYXTUKYCDDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])c(O)c1)C(=O)O
InChIKey: FVKWKGFWNCNANR-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: QVKOEMQAYWNUKC-DIRYEVLESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 383.54, ALogP 6.21, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(Cl)ccc23)cc1F
InChIKey: LNSIRIOINRHVCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.68, ALogP 4.24, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COc1ccc(C2([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)SCCCS2)cc1OC
InChIKey: MPYHEQDQXUBTRL-KFKAGJAMSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 480.61, ALogP 2.48, HBA 9, HBD 2, PSA 102.78, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: JALAQXBIVRYDHM-CFNAFTKBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1499.73
Compound (SMILES): COc1ccnc2c(F)cc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: VJDLSQUZAIIZIO-BZNIZROVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 410.41, ALogP 2.52, HBA 8, HBD 2, PSA 128.08, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KPEHYURTZOSDAG-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1166.4
Compound (SMILES): CCOc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: QQKIMRQWOHGJCH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.46, ALogP 1.79, HBA 8, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): CCCOc1cc2c(cc1OC)CC1COC(=O)N1C2
InChIKey: AVBYCZUQRTXRTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.32, ALogP 2.36, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): C/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=CC(=O)O1)CC
InChIKey: SZXKSXNBIHAJNK-REKJVDMUSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.73, ALogP 7.47, HBA 4, HBD 1, PSA 63.6, QED 0.15
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: IYPSSQMPIVZFBK-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 523.51, ALogP 3.56, HBA 6, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): CC1(C)CC(Nc2nc(-c3ccccc3)cs2)CC(C)(C)N1
InChIKey: SOZPYEHUBAYYTP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 PTP domain (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by phosphatase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.49, ALogP 4.53, HBA 4, HBD 2, PSA 36.95, QED 0.87
Compound (SMILES): CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 282.39, ALogP 4.15, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
InChIKey: PXUBYCVDCQSMFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 376.41, ALogP 2.67, HBA 6, HBD 4, PSA 121.81, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cncc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZRWOOYPSMKDYEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.65, ALogP 5.65, HBA 7, HBD 3, PSA 98.41, QED 0.2
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCCCCO)C1=O
InChIKey: NUZVXUDJYOJLPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@H]1C
InChIKey: QLNRHZIAMVVOMQ-GFCCVEGCSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.98, HBA 7, HBD 2, PSA 100.96, QED 0.68
Compound (SMILES): CC(=O)SCC(CCCc1ccccc1)c1nnn[nH]1
InChIKey: UBDGPNCDIDTRMO-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 290.39, ALogP 2.59, HBA 5, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIKey: GBWUCPKZMQZIPT-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 550.56, ALogP 4.59, HBA 6, HBD 0, PSA 85.16, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nc(CC(=O)OC)cs2)=NC1c1ccc(F)cc1Br
InChIKey: WWVJRMAALORPGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 581.46, ALogP 3, HBA 10, HBD 1, PSA 102.35, QED 0.48
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNc2ccc(I)cc2)c1
InChIKey: OFEANRIJQRZOIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.33, ALogP 3.56, HBA 6, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): COc1ccc(F)c(CC2CCc3c(C(C)C)nc(N)n3C2)c1
InChIKey: XJHGXEWMRNPZQE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.41, ALogP 3.54, HBA 4, HBD 1, PSA 53.07, QED 0.94
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: UOFOFJVZCAFBTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.99, ALogP 3.11, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)c1
InChIKey: IIKASXCOCFPIPC-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.53, ALogP 2.67, HBA 7, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cc(CO)on2)c2c(N)ncnc21
InChIKey: OHYRYMSOCVIPCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.28, ALogP 1.14, HBA 8, HBD 2, PSA 115.88, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: GCCFSEZTYCYUSV-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 692.24, ALogP 7.04, HBA 6, HBD 2, PSA 106.5, QED 0.15
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: JXGMRVXIFFTDMM-HXOQZHHGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 492.58, ALogP 3.31, HBA 8, HBD 3, PSA 121.97, QED 0.31
Compound (SMILES): CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: YUSFWPZVWPDACY-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.47, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: AOYJOQPVLIISJS-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 646.62, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.35
Compound (SMILES): N[C@H]1C[C@@]1(F)c1cccc(S(F)(F)(F)(F)F)c1
InChIKey: WJYCFPMERRQQSG-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.23, ALogP 4.24, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CNCc1cc(Br)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: BMKAUZJIFLDPIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.27, ALogP 3.88, HBA 4, HBD 2, PSA 60.17, QED 0.71
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: RVDUXAONRCBVCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.5, ALogP 3.57, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3cccc(C)n3)c12
InChIKey: KRMOAVZOJHVTRT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 310.4, ALogP 2.98, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(-c2cnn(C3COC3)c2)n1)C1CC1
InChIKey: YLRZEBDQTLQUQM-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.47, ALogP 2.65, HBA 10, HBD 1, PSA 130.66, QED 0.49
Compound (SMILES): Cc1cc(CC(C)(C)C(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2[nH]1
InChIKey: BKNMGUWSBQUQAE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGTA1 in mouse C2C12 cells assessed as inhibition of triglyceride formation after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.58, ALogP 6.3, HBA 4, HBD 3, PSA 107.97, QED 0.26
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: SANMNLWWCYVPQC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.69, ALogP 5.33, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCn3c2nc2cc(NCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: LEMQROITHDSWNR-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 449.57, ALogP 4.3, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)nn(C)c3cn2)cn1
InChIKey: CSNKQXLBFBGYCU-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.48, ALogP 2.36, HBA 8, HBD 1, PSA 90.68, QED 0.58
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: GESLELVSGPTNFL-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 419.46, ALogP 3.13, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PQSRTFRIOYFBRL-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.48, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: OWXIHVSRTAHZLT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 553.58, ALogP 4.21, HBA 9, HBD 2, PSA 141.45, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: NHTJSECWYBNPGF-CMDZTMLTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1373.58
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C(=O)C(F)(F)F)CC3)nc12
InChIKey: SYHYOFSWVXWDLE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 383.33, ALogP 0.94, HBA 4, HBD 3, PSA 121.18, QED 0.73
Compound (SMILES): NCCc1ccncc1
InChIKey: IDLHTECVNDEOIY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 122.17, ALogP 0.58, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4ccccc4)ccc3c(N)c2c1
InChIKey: JSBSXBXRZBVVAQ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 4.62, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): COc1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: MMOVBTIGKWSKNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.93, ALogP 4.98, HBA 6, HBD 1, PSA 73.06, QED 0.4
Compound (SMILES): Clc1ccc2nc3c(c(NCc4cn(Cc5ccccc5)nn4)c2c1)CCCC3
InChIKey: AAZBXMSXAHFYME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 403.92, ALogP 5.02, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): COc1cccc([C@@]2(F)C[C@@H]2N)c1
InChIKey: IQRRCSIADRYMIA-UWVGGRQHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cn1cncc1C(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIKey: VZAMJBIHDRUAHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCCC3
InChIKey: CTNLHRVALUSOPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.36, ALogP 4.55, HBA 3, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccc(C(F)(F)F)cn4)c23)no1
InChIKey: JXEUYQHOEJVNHU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.37, ALogP 3.38, HBA 8, HBD 2, PSA 107.68, QED 0.53
Compound (SMILES): Cc1c(C2=C(N=O)Nc3ccccc3N2)cnn1-c1ccccc1
InChIKey: ADQQXCWNRYINLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.35, ALogP 4.11, HBA 6, HBD 2, PSA 71.31, QED 0.71
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ccc(Cl)cc4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: PTHAYZSMQXSBPR-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.93, ALogP 5.61, HBA 5, HBD 1, PSA 65.37, QED 0.56
Compound (SMILES): CCCC1=Nc2c(ncnc2[S+]([O-])c2ccccc2)Sc2ccccc21
InChIKey: KULZMAQQDONCLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length recombinant human GST-tagged p38alpha expressed in Escherichia coli by Z'-Lyte assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.51, ALogP 5.03, HBA 5, HBD 0, PSA 61.2, QED 0.47