lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: PDKUDXCOBRKIOR-FJXZVBKQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.03, ALogP 4.53, HBA 9, HBD 1, PSA 125.43, QED 0.25
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Cl)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: STELADISASHNKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 503.03, ALogP 3.26, HBA 9, HBD 3, PSA 110.69, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)N(C)Cc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: GAEOESOFCJGURG-UUOMMXDQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 17540 nM (pChEMBL 4.760000228881836)
Descriptors: MW 596.55, ALogP 7.07, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): O=C(Nc1nc(-c2cccc(F)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: IKGLJULLKGPJAD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.42, ALogP 4.35, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): COc1ccc(C(O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: JPAHCFYRZQKVCN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.53, ALogP 3.98, HBA 6, HBD 1, PSA 60.39, QED 0.59
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIKey: DPMNMEXKPODRQY-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.43, ALogP 1.42, HBA 6, HBD 3, PSA 155.71, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MYNNHDMKXARIMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)ccn(Cc2ccc(F)cc2)c1=O
InChIKey: XFCFHDRWNFQOJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.51, ALogP 5.16, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NC)c1
InChIKey: PRWHEYJYCNIUMA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNNP as substrate after 30 mins
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.6, ALogP 2.94, HBA 7, HBD 4, PSA 144.09, QED 0.34
Compound (SMILES): Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2
InChIKey: DXUDRTZDTCQOLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human FLT1 by Hotspot assay
Measurement: IC50 = 220.19 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.51, ALogP 2.4, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1)cn2C(C)=O
InChIKey: GMINUTRRQLVDKN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.44, ALogP 3.66, HBA 7, HBD 2, PSA 115.45, QED 0.5
Compound (SMILES): CCN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: YUMNREPPCIMPKZ-RDGATRHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SAADJMHBPSBXOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 684.23, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN4CCNCC4)nc3C)n2)c(OC)c1
InChIKey: LZCRCNHZJPDXNY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 472.64, ALogP 3.67, HBA 10, HBD 2, PSA 84.43, QED 0.45
Compound (SMILES): COc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)ccc1O
InChIKey: KUSXBOZNRPQEON-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of fluoromone binding to recombinant human full length untagged ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 61.91 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.39, ALogP 2.62, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1C1CCCC1
InChIKey: TWYRQXNMQMYEGC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 93.79 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.53, ALogP 3.28, HBA 6, HBD 1, PSA 83.36, QED 0.68
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(Cl)cc1
InChIKey: XRXLLPMYFVTPGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(F)cc2Br)nn1
InChIKey: VTQWTRKCOPIEEG-ZKTFIQPISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.55, ALogP 6.98, HBA 6, HBD 0, PSA 74.08, QED 0.14
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-MPPDBISVSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(C(F)(F)F)c3)c3ccccc3n2)cc1OC
InChIKey: CVXOSAZUPUTDLY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.44, ALogP 6.09, HBA 6, HBD 1, PSA 65.5, QED 0.38
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3CF)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: PSXPAZZYWRPYLL-ZFWWWQNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.43, ALogP 4.73, HBA 7, HBD 1, PSA 93.13, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NCc3ccccc3)cc12
InChIKey: GWXADKMHWFINJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.05, HBA 5, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCC(O)CC2)c1
InChIKey: FOANSKGMQAGOIR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Cl)cc3)n4C)ncnc21
InChIKey: ODGJFPHTOBCVRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.85, ALogP 4.44, HBA 8, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WWSWLMWIXLNWHP-WIYTZKRRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3732.46
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1ccnc(OC(F)F)c1)OCCC2
InChIKey: MYBATSJXBUMOOH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.33, ALogP 2.22, HBA 6, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1
InChIKey: HGCXJWRMCKMKEG-MJGOQNOKSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 391.48, ALogP 3.89, HBA 6, HBD 4, PSA 113.16, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-IGVZYMBNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.76
Compound (SMILES): C#CCNCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: DMHWRANOWGYVGE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.43, ALogP 0.73, HBA 6, HBD 3, PSA 79.69, QED 0.39
Compound (SMILES): O=CC1CCN(Cc2cc(Cl)c3ccccc3n2)CC1
InChIKey: CEVKXPOHTHWFHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.78, ALogP 3.3, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: CBLUFOBPNNUFOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 317.39, ALogP 4.45, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: QBQNTNGYPHAFJA-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 460.58, ALogP 4.06, HBA 6, HBD 1, PSA 83.36, QED 0.6
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: ONTCKBVHGQBHTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.5, ALogP 6.16, HBA 5, HBD 2, PSA 92.62, QED 0.35
Compound (SMILES): CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JKULNQJWKJXVEF-NSHDSACASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.36, ALogP 0.24, HBA 6, HBD 3, PSA 155.71, QED 0.42
Compound (SMILES): Cc1cc(F)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: KEVFHNIGURCNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(N)c(NC(=O)C3(S(=O)(=O)c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)CCC4(CCNCC4)C3)c2)o1
InChIKey: UOFWMUOXIQWODZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.72, ALogP 7.23, HBA 8, HBD 3, PSA 132.89, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)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: AQDWBZRKBOUXEG-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1145.38
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: NGKMCGDSLLOVQU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: CYYRPFWAMVGRGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.58, ALogP 4.04, HBA 6, HBD 2, PSA 87.38, QED 0.49
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)O1
InChIKey: JGUVVOUFHNPTBQ-TXASTQJFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.64, ALogP 6.68, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIKey: CTRYAARIOLWHAC-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.45, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.38
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(NCC(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: JPVBNXPAEVLLBW-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.37, ALogP 3.38, HBA 7, HBD 3, PSA 114.52, QED 0.55
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: GYYOGZWIGPQOGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-REWPJTCUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cccs3)sc2n1
InChIKey: VRCYNPYVXJBCSE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 4571 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIKey: NXJALABMYVGINA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.9, ALogP 4.43, HBA 8, HBD 1, PSA 73.45, QED 0.5
Compound (SMILES): CCOCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FJULFFCNBYKZJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 237.69, ALogP 2.46, HBA 4, HBD 0, PSA 39.94, QED 0.82
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Br)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: IBJYRIBNJVAHAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 547.48, ALogP 3.37, HBA 9, HBD 3, PSA 110.69, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)sc2c(=O)n1O
InChIKey: HZDNBBZTCIOQKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-NRFANRHFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic 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 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc([N+](=O)[O-])cc3)C1=N2
InChIKey: KAUXNLHXGQGFOS-GOSISDBHSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.34, ALogP 2.77, HBA 6, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-TVQQKXRKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): c1cnc(CN(CCCN2CCNCC2)[C@H]2CCCc3cccnc32)nc1
InChIKey: OHPKTACRETYFKH-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.51, ALogP 2.05, HBA 6, HBD 1, PSA 57.18, QED 0.81
Compound (SMILES): CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
InChIKey: FECJFYFWBIAIIL-WYLSKWGASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged human GST-tagged CDK7/CycH/MAT1 (04 to 108 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.27, ALogP -0.36, HBA 10, HBD 4, PSA 175.81, QED 0.44
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LIKDFTWWPULYOJ-FBYJCYDQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1457.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIKey: XDBWUTHSNGQTNQ-GOSISDBHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 435.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.49
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: WAVJRMCNDPAQPS-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 583.99, ALogP 6.88, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): Oc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIKey: ZOCIUTOGAXVSTJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
InChIKey: MCDADOMPEINVRO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 expressed in HEK293T cells using C2-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.47, ALogP 5.45, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): COc1cc2ccn(CCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: SFICPVORFVXNPV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged/N-terminal GST-tagged full length recombinant human HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 513.59, ALogP 4.53, HBA 8, HBD 3, PSA 120.28, QED 0.16
Compound (SMILES): Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: HATYMLATGSIWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)F)c2)cn1
InChIKey: UTGAHEBFVPQOGI-MAUKXSAKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.37, ALogP 2.11, HBA 7, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FQOJFAZVDGPADJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Competitive inhibition of human G9a using 40 to 2560 nM biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.75, ALogP 6.44, HBA 6, HBD 1, PSA 49.86, QED 0.37
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2cccc3ccccc23)c1
InChIKey: HOJQNBKLKYCOIL-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 476.49, ALogP 1.47, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: JUYRRHZGQQHQDH-KGVVSXNQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.45, ALogP 7.09, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1C1CCCC1
InChIKey: UXNCNPVLRQGOMH-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 342.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.64, ALogP 3.66, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: UPEIOYHNUXXEJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.51, ALogP 1.51, HBA 6, HBD 2, PSA 99.91, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: UEKPDDMOEDHDCS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.53, ALogP 3.46, HBA 5, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFKHGWBNSVRIGR-DARPEHSRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.55, ALogP 2.84, HBA 8, HBD 2, PSA 161.83, QED 0.28
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cncs5)[nH]c4c3)nc12
InChIKey: VVXLORMZKYTCLZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: QATNUIJGLPSGNE-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.52, ALogP 2.96, HBA 6, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIKey: BOHUPTPKVLIDQI-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.64, ALogP 6.05, HBA 6, HBD 1, PSA 92.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: KRMDPWLIHGQVGZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.89, ALogP 2.85, HBA 7, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)CCOC2
InChIKey: UWKUIXNEIFYFGM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 415.43, ALogP 1.1, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(F)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: GRNOTHVCPGIQQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.57, ALogP 2.75, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: KZTIIZPVRFVAMJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.77, ALogP 5.34, HBA 5, HBD 2, PSA 62.73, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCc2ccccc2C1
InChIKey: KZXPBIGXGGBZGL-MWHQWTMUSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1179.39
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(O)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: LWWPACADRSPIBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.49, ALogP 1.92, HBA 8, HBD 4, PSA 147.3, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: RSBUOFNPLDYKRF-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(N(C)C)nc3C)n2)c(OC)c1
InChIKey: YBOOAZFLAUPOKA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.47, ALogP 3.74, HBA 8, HBD 1, PSA 72.4, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)CF)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: YSWXLTPYNSUTFS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in VEGFA concentration after 24 hrs by ELISA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.34, ALogP 3.42, HBA 5, HBD 1, PSA 87.39, QED 0.79
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: GMCFHRYGJZRMHP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.57, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): O=C1NC(SCc2ccc(Br)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: YLXIWUKAIUBJCQ-XKZIYDEJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.84, ALogP 6.44, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): Cl.N[C@H]1CC[C@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-HCZHQGLHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: MQUODVTXNIMMFG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 204.23, ALogP 1.81, HBA 4, HBD 1, PSA 61.28, QED 0.83
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: NKYZAALBVOKIMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 389.91, ALogP 2.11, HBA 5, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): Cc1c(O)ccc2c(-c3cccc(Cl)c3)cc(=O)oc12
InChIKey: JJKASUXGMOINMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: NYWVSLBALKNFJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human Pfeiffer cells assessed as reduction in H3K27 trimethylation after 3 days by Western blot analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.78, ALogP 5.82, HBA 6, HBD 2, PSA 90.81, QED 0.33
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-XBRGCQBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: QBILDGGGAQXGGW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A autophosphorylation at Thr288 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)cc1
InChIKey: ZWRFPLYVKXCXPD-XNTDXEJSSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 361.44, ALogP 2.4, HBA 6, HBD 1, PSA 76.07, QED 0.64