lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KLZQOMMDZWSSKB-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 499.79
Compound (SMILES): Cc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: MNPGLCAYZJWXPV-GRSHGNNSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.44, ALogP 2.6, HBA 6, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): ClCCCn1nnc2ccccc21
InChIKey: BOLXBKJGTKEMDQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 69750 nM (pChEMBL 4.159999847412109)
Descriptors: MW 195.65, ALogP 2.06, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): c1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: KURWIPZCULOEEY-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CSc1sc(C(=O)Nc2ccsn2)c2c1-c1sncc1CC2
InChIKey: IQCNJWDNRFHZQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.53, ALogP 4.4, HBA 7, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWAGIKXJAJAPED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.56, ALogP 4.19, HBA 5, HBD 3, PSA 91.32, QED 0.34
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#Cc3cccs3)c2c(=O)n1-c1ccccc1
InChIKey: FHWIEENJSOIRPR-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.6, ALogP 4.43, HBA 9, HBD 1, PSA 113.72, QED 0.35
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UJIQEYVAXSAYTJ-KPKJPENVSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 511.56, ALogP 7.06, HBA 2, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C)cc24)CCN(C(C)=O)C3)cc1Cl
InChIKey: LZXZHVDJFYPGJX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.92, ALogP 4.72, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIKey: YUVFJLFZPPQRLD-HHHXNRCGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 68.32 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.7, ALogP 5.66, HBA 4, HBD 3, PSA 91.56, QED 0.34
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(C(F)(F)F)cc1
InChIKey: VIEVZKQSVYEYIV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 343.37, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.O=C(O)c1cccc(O[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: IWNYVPCMSYWACS-IYPAPVHQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1c(C(=O)/C(Cl)=N/O)cnn1-c1ccccc1
InChIKey: UQKYDPOEPXQZLA-QINSGFPZSA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 263.68, ALogP 2.39, HBA 5, HBD 1, PSA 67.48, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Br)c1
InChIKey: NTMMNDZZHPICBG-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 288.14, ALogP 3.74, HBA 2, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: SAMJKRXGXKWQOX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 625.69, ALogP 5.53, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1
InChIKey: PBQQCWFMEJRCCE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 418.4, ALogP 1.37, HBA 6, HBD 3, PSA 137.4, QED 0.62
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccccc2)CC1)Nc1ccc2[nH]ncc2c1
InChIKey: LJRCMWBVEMJYES-LMTLIKQPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.46, ALogP 4.06, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: OHNWSWSUMDWFSA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.64, ALogP 4.18, HBA 9, HBD 1, PSA 73.31, QED 0.58
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNC3)c2n1
InChIKey: DTJDHZDARQGLCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1csc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
InChIKey: LDIQPRGFEQQDHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 555.59, ALogP 4.29, HBA 10, HBD 1, PSA 104.96, QED 0.39
Compound (SMILES): COC(=O)c1ccc(N)c(-c2nc3ccccc3n(Cc3ccccc3)c2=O)c1
InChIKey: AELDTJOZHOPUPA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.42, ALogP 3.48, HBA 6, HBD 1, PSA 87.21, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KBUZYHIZZSDSNF-CYFREDJKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.55, ALogP 5.42, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)cc1
InChIKey: AORSHELSJMHDBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): CNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: GMEUWNSNPBUDHO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 389.86, ALogP 3.39, HBA 5, HBD 2, PSA 82.53, QED 0.72
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C3(CCc4ccc(F)cc4)COC3)nn2)CC1
InChIKey: MPJKXXXLRDJDCI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 3.34, HBA 6, HBD 0, PSA 75.63, QED 0.5
Compound (SMILES): COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: LPRJLVXGSNPITB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 441.6, ALogP 3.76, HBA 6, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)CC3CCCNC3)C[C@H]2c2ccc(C#N)cc2)cn1
InChIKey: BREJJROCOWWSOP-VRJTXETASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.51, ALogP 3.06, HBA 5, HBD 1, PSA 78.25, QED 0.83
Compound (SMILES): O=c1[nH]nc(-c2cccc(Cl)c2)o1
InChIKey: FXHVMBKWFKRQHP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccn[nH]4)cc3)c12
InChIKey: GCSXLCFBLVGMIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.36, ALogP 3.3, HBA 4, HBD 4, PSA 111.38, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)Cc2ccccc2)C1
InChIKey: RFPGRROFENRNTD-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.47, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: LZSHSERVJMFGOL-NQFWNBCBSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 947.83, ALogP 5.22, HBA 11, HBD 7, PSA 241.8, QED 0.04
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)NCCn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: IIOKTGYGYMXVDL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R 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 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.41, ALogP 2.4, HBA 7, HBD 1, PSA 90.52, QED 0.55
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](Cc3ccncc3)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)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JLUOXLCOHVBMLM-DTHCQXTISA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 2143.62
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: VRANHUYRVOICBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 3.85, HBA 3, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: WHTKMCKEGVQWOA-SYKYGTKKSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 771.93, ALogP 2.12, HBA 12, HBD 9, PSA 258.53, QED 0.03
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCn1ccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZQRUJKWKFBZUSU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.95, ALogP 4.25, HBA 6, HBD 1, PSA 78.15, QED 0.4
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(C)(C)CO)c2C(N)=O)C(C)(C)O1
InChIKey: UAJSPQFCEQJROF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 354.47, ALogP 2.39, HBA 5, HBD 3, PSA 101.65, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CC2)C(=O)N1
InChIKey: BLMCHRRNFLXLBF-PUHABZHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 663.78, ALogP -0.63, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: LLHQTGGEZDYHOO-WKYFEGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 521.01, ALogP 7.4, HBA 4, HBD 0, PSA 38.5, QED 0.27
Compound (SMILES): CCNC(=O)c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc1-2
InChIKey: IYWCICTYSWDBDQ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 601.76, ALogP 4.2, HBA 10, HBD 3, PSA 129.54, QED 0.33
Compound (SMILES): CC1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1
InChIKey: NKQMWPCANVZAAM-NEFVBLPJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.55, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): C[C@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: LHAWBHQZJPVJOJ-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1
InChIKey: VOTPZJVCGSCKIT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)NC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: SHAURQNGTTUHTK-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 3.66, HBA 5, HBD 2, PSA 92.01, QED 0.69
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NC3Cc4ccccc4C3)c12
InChIKey: SYFMNXYWQIQCKB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.55, ALogP 5.06, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): Cc1ccccc1/C=C/CN(C)Cc1coc2ccccc12.Cl
InChIKey: LSDHRLOPRQBGEE-HCUGZAAXSA-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 method-based pigment inhibition assay
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 291.39, ALogP 4.89, HBA 2, HBD 0, PSA 16.38, QED 0.67
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(CNC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1
InChIKey: RXEMTCDWKQKMAO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 375.43, ALogP 2.55, HBA 5, HBD 4, PSA 127.11, QED 0.37
Compound (SMILES): CCCNC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: XNXIZHVAIGKBHT-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.52, ALogP 3.67, HBA 5, HBD 2, PSA 92.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3C)ncn2)c1
InChIKey: QNMAUMQXQDYJPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.45, ALogP 3.18, HBA 6, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): COC(=O)CNC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: JHOBUXINUPBGAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.92, ALogP 4.35, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cnn(C)c3)ccc(C)c2cn1.Cl
InChIKey: WIIVOCZAJDUMIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.37, ALogP 3.09, HBA 4, HBD 2, PSA 71.84, QED 0.78
Compound (SMILES): COc1ccc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: SYPISMYHIWNGRQ-AOYGRTCDSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 865.01, ALogP 0.96, HBA 10, HBD 10, PSA 297.57, QED 0.03
Compound (SMILES): O=C(CCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: BSTRGQCVAVXAHN-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.6, ALogP 5.19, HBA 5, HBD 2, PSA 79.78, QED 0.23
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(Cl)cn4)CC[C@@H]32)C1
InChIKey: YRMYVTSTOWPARF-UZNJFETESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 419.01, ALogP 5.13, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): COc1ccc(C2C[Se]c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CCEYPQYVQDKWDN-UHFFFAOYSA-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 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.44
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)cc1C1CC1
InChIKey: QZNNODQLLRSCHN-VWLOTQADSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluoresceinated peptide (5 -FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP incubated for 3 hrs
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 374.53, ALogP 5.92, HBA 3, HBD 1, PSA 48.14, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1Cl)CCCC3
InChIKey: VDQMDPVXHGEZFJ-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 495.41, ALogP 6.35, HBA 5, HBD 1, PSA 74.44, QED 0.43
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccccc3)c2)cc(C(F)(F)F)n1
InChIKey: BZESVUWWUFOGJG-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.39, ALogP 2.78, HBA 6, HBD 0, PSA 81.92, QED 0.62
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O
InChIKey: HNTRJFZPDXLBON-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.87, ALogP 3.02, HBA 5, HBD 3, PSA 100.43, QED 0.5
Compound (SMILES): COc1ccc(Sc2sc(C(C)=O)nc2[N+](=O)[O-])cc1OC
InChIKey: MHWYJGJVGLZNHY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.38, ALogP 3.42, HBA 8, HBD 0, PSA 91.56, QED 0.45
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccncc3)c2)cc2sccc21
InChIKey: LKDUKMHYBHNAJC-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1
InChIKey: RWSFZOURYKGILP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.46, ALogP 4.64, HBA 5, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(N2CCOCC2)cc1
InChIKey: HQZNABBEYVAOPB-IFGISIKFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 683.47, ALogP 6.4, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12
InChIKey: OFCZRDZKVITHRB-OVVQPSECSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.5, ALogP 5.11, HBA 7, HBD 1, PSA 71.09, QED 0.33
Compound (SMILES): CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCSYZCHOCWAFRR-BQABOTKESA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 4491.94
Compound (SMILES): COC(=O)C(C)CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: AVIAFRILYRGIDG-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.46, ALogP 5.26, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12
InChIKey: LQMGKXYFUDTDEN-FOMRGXAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 544.64, ALogP 6.58, HBA 4, HBD 1, PSA 54.56, QED 0.24
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCS(C)(=O)=O
InChIKey: DLOTZPARLDMMSU-RDJZCZTQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.56, ALogP 2.43, HBA 6, HBD 1, PSA 102.01, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(Cl)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ZWBDBKSODBXWAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 710.16, ALogP 6.88, HBA 10, HBD 1, PSA 117.04, QED 0.14
Compound (SMILES): COCC1CN(C(=S)SSC(=S)N2CCOC(COC)C2)CCO1
InChIKey: LXGCZPRUFNFYOU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(-c3ccccc3)cc2)CN1
InChIKey: SHDWZGVXHRYAOT-CVLQQERVSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.36, ALogP 2.96, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): CC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: VQKVYAIAPBPQEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.37, ALogP 3.24, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(CC(F)(F)F)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: ODUDYGGNMIYVLI-ZZXKWVIFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.48, ALogP 3.99, HBA 6, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1F
InChIKey: UMUVDOUISRRTEE-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 278.26, ALogP -0.38, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC2CCC(Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)CC2)cc1
InChIKey: UILIALVESOCNDK-XPWSMXQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 536.67, ALogP 5.13, HBA 8, HBD 0, PSA 105.2, QED 0.34
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)c1
InChIKey: QCXFHKAQLCMKFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 570.7, ALogP 5.67, HBA 6, HBD 3, PSA 99.25, QED 0.2
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3cccc(C)c3)CC2)cc1O
InChIKey: FNJZKCFCIULQJC-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 by spectrophotometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.5, ALogP 4.15, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Cn1ccnc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: PIFRFJYILVNBSH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 489.52, ALogP 5.28, HBA 4, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2cccc(/C=C/C(=O)NO)c2)C1=O
InChIKey: HJEPQLVROCPUSB-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 430.46, ALogP 2.7, HBA 5, HBD 2, PSA 94.88, QED 0.38
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Br)cc1Br
InChIKey: PKKFNDWUWXETHI-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 662.45, ALogP 6.25, HBA 8, HBD 1, PSA 94.7, QED 0.14
Compound (SMILES): COc1cccc2c1CC([N+](C)(C)C)CC2.[I-]
InChIKey: YAYODFCAALYFAC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 220.34, ALogP 2.26, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(Cl)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: KUIIEXBXISNAAV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 433.9, ALogP 5.41, HBA 6, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: BPTUFPDWKGIYGP-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 993.18, ALogP -1.95, HBA 14, HBD 11, PSA 367.72, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIKey: LJHWIWGPTSSLEA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.34, ALogP 5.54, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIKey: NLVAZOSKQRHRCB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 273.3, ALogP 3.5, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3ccccc3n2CC(=O)NCc2ccccn2)s1
InChIKey: RYDVHEGEODXHRQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.47, ALogP 4.39, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC[N+]1(CCCC1)C2.[Br-]
InChIKey: NLQQKIRNNFFGMN-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 assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.93, ALogP 3.81, HBA 3, HBD 3, PSA 84.22, QED 0.68
Compound (SMILES): CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: HDBDOZJTIIABKV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by HRE dual-luciferase reporter gene assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.43, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N1CC1
InChIKey: CPYABBSGVVVLAO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.51, ALogP 5.29, HBA 6, HBD 2, PSA 114.94, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: FKXWXYXUWSNWMO-UHFFFAOYSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 590.06, ALogP 6.22, HBA 7, HBD 1, PSA 120.54, QED 0.17
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)(F)F)n2)CC1
InChIKey: XDPRLMFRTWZRRY-JBRSBNLGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 543.59, ALogP 2.59, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(SSc3ccnc4cc(C(=O)NCCc5nccs5)cnc34)ccnc2c1
InChIKey: OFNQVOGOMOJAMR-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 630.81, ALogP 5.23, HBA 12, HBD 2, PSA 135.54, QED 0.18
Compound (SMILES): CC(CCCNc1ccnc2ccccc12)NCc1ccc(-c2csc3ccc(F)cc23)cc1
InChIKey: YERBEUMIGFBOTK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.63, ALogP 7.63, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cccc(Cl)c3)no2)cc1
InChIKey: GBINBSWZNJLPLD-HAVVHWLPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 380.79, ALogP 4.18, HBA 7, HBD 1, PSA 100.51, QED 0.39