lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)n2nc(C3CC3)nc12
InChIKey: ZEVNFRHGVNFOKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.33, ALogP 2.98, HBA 5, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
InChIKey: TXWPVAOXWOMXBP-DSPABWSOSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.19, HBA 5, HBD 3, PSA 64.96, QED 0.34
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: BGTLVRGXNHAGGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.55, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIKey: OQLNXHNCAPATTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.66, ALogP 6.16, HBA 7, HBD 4, PSA 110.44, QED 0.17
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)cc3[nH]2)CC1
InChIKey: FCKKFYWNFKXOIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 542.07, ALogP 3.61, HBA 9, HBD 4, PSA 131.17, QED 0.26
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CCN(c5ccncc5)C4)nc32)cc1
InChIKey: GDSSVNNRCKMPPZ-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.44, ALogP 2.3, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3n2)c1
InChIKey: QFBXODPIOCPWDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.56, ALogP 5.43, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCN(C)CC2)n1
InChIKey: KAOYHQWWTGUIBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 418.48, ALogP 3.38, HBA 7, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: HCPKTDGXQOFGLL-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.89, ALogP 2.4, HBA 4, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): C[C@@H](c1ncc(-c2ccc(Cl)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LLNZKWWBPBBMRV-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.94, ALogP 7.76, HBA 3, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: UFNFXBOYDFUPDL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.43, ALogP 4.18, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: VZHFJCNPAIRJSA-MYMUPAQMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 495.56, ALogP 3.45, HBA 7, HBD 1, PSA 104.6, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(Br)ccc23)cc1
InChIKey: UNRQHHHIKHZJFK-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.32, ALogP 6.61, HBA 3, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12
InChIKey: ABWRUZQNZVGUGR-SYMSJMEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 678.62, ALogP 3.82, HBA 7, HBD 2, PSA 130.5, QED 0.34
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: CKCPMJYMONJJJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.96, ALogP 5.5, HBA 4, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cccc(C#N)c4)nn3)cc2)CC1
InChIKey: LYRNUHJXUMCEDN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human whole blood assessed as reduction in LPA level after 1 hr by rapidFire based MS/MS analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.52, ALogP 3.21, HBA 7, HBD 1, PSA 94.38, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCCN2)c1
InChIKey: DKSXRMBAFYCRPH-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 483.62, ALogP 4.34, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OC4COC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: YWWWQQYKTOUASO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.53, ALogP 3.98, HBA 7, HBD 0, PSA 61.14, QED 0.47
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(SCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: IBKXLRAMQMRIJU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 533.48, ALogP 5.59, HBA 8, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): OC(COc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: SWHUSRDGLBXQJC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 259000 nM (pChEMBL 3.5899999141693115)
Descriptors: MW 252.7, ALogP 1.98, HBA 4, HBD 1, PSA 47.28, QED 0.89
Compound (SMILES): Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN1CC[C@H](O)C1
InChIKey: HTWNDSJWDMDEHE-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 427.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.79, QED 0.46
Compound (SMILES): CCC(C)(C)Nc1ccc(C(=O)N2CC[C@H](N(C)C(C)=O)C2)cn1
InChIKey: RXCZIQKKCFSUSV-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human vanin-1 in whole blood
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.45, ALogP 2.37, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1ccncc1
InChIKey: CKBJWCVSRMYIAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): Cc1cnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: OPJPLRZLEOBGKD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1
InChIKey: AJOPPUMRIOOTRK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.44, ALogP 0.38, HBA 11, HBD 3, PSA 157.2, QED 0.28
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KJBQAYDICLLOHW-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 640.6, ALogP 6.26, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2c[nH]nc12
InChIKey: JIRRPWVFUBYRKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using Tyr 06 as substrate incubated for 60 mins by Z'-lyte assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 404.76, ALogP 3.86, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIKey: JBMMWFZAYATARQ-WCIQWLHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 482.55, ALogP 2.85, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccco1
InChIKey: VAEVWBOTTXZZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.36, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): COC[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: UVZQMAUOFCDPAQ-SNVBAGLBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.3, ALogP 3.41, HBA 9, HBD 2, PSA 124.15, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PFSXDSDKHFWSFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.49, ALogP 3.77, HBA 8, HBD 2, PSA 133.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: KLQJTPJPUDKVBG-FARCUNLSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 3.72, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: XRQXVZXFWAJCJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.52, ALogP 2.74, HBA 11, HBD 3, PSA 167.49, QED 0.2
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-QBIPVTRNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1381.61
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1ccccc1
InChIKey: PPGVMDHDFFCWER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 5.87, HBA 5, HBD 1, PSA 67.6, QED 0.32
Compound (SMILES): c1ccc(CC2CCN(CC3CCCCC3)Cc3ccccc32)cc1
InChIKey: IMCLEAOQRNFDSI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.52, ALogP 5.8, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CC(C)[C@@H](c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)[C@@H]1OC(=O)NC1=O
InChIKey: CAKJWCXUJSSAFG-OALUTQOASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.4, ALogP 3.71, HBA 4, HBD 2, PSA 88.26, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc(C)n3C(C)C)ccn2)C1
InChIKey: HDSTXIMWVAEDEM-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.5, ALogP 3.47, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIKey: YCZMXNBMLMZLIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.54, ALogP 2.08, HBA 8, HBD 0, PSA 107.26, QED 0.6
Compound (SMILES): Cc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: JGPDBMBAXJTZAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.9, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CO[C@@H](C)COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: JPFDGBJSYXUVTF-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 465.57, ALogP 4.61, HBA 7, HBD 0, PSA 61.14, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCC1)C(=O)NC1(C#N)CC1
InChIKey: MZIPHHRWWVGULC-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.47, ALogP 2.81, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): Nc1cc(Cc2ccc(Cl)cc2)c2nn[nH]c2n1
InChIKey: OHUJFRLKXDQMJQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 259.7, ALogP 2.18, HBA 4, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): O=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1
InChIKey: IYMNIQIFFGLPGI-HRMXCHKUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.7, ALogP 4.48, HBA 6, HBD 3, PSA 102.76, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: WBQQGLAPQACGOI-GFNOEGPYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2448.75
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN[C@@H](C)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LOFXQUYNZHCZGG-NPQYXELUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of beta-arrestin2 activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1395.64
Compound (SMILES): Clc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: CMDAIEIUZXBLAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2cc(Cl)ccc2c1
InChIKey: QUGHLFHSMAECME-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.99, ALogP 4.62, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(O)(O)C2=O
InChIKey: PYUKMKNQONAROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 238.19, ALogP -0.24, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-INIZCTEOSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into diacylglycerol preincubated for 30 mins followed by substrate addition and measured after 30 to 90 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): CN(C)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: UMTUAIYAQNJXDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Cc1nn(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
InChIKey: LYKJSNAWYGXTNF-YRIDSSQKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.48, ALogP 0.29, HBA 9, HBD 4, PSA 126.43, QED 0.5
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)c1OC
InChIKey: VJYKJPMDYKOVJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 485.54, ALogP 4.61, HBA 7, HBD 0, PSA 86.27, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)Nc2ccc(Cl)nc2)CCCC1
InChIKey: LAJSDILOFSXBGI-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.73, ALogP 4.57, HBA 3, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccnc7)ccnc6[nH]5)c4c3)c2)C1
InChIKey: KPDHMITYEMCUQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.55, ALogP 6.07, HBA 5, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5cccc(OC(F)(F)F)c5)noc4C4CC4)CC3)sc2c1
InChIKey: CPPDRROZAXHHPG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 609.57, ALogP 7.09, HBA 8, HBD 1, PSA 97.92, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
InChIKey: KXYAKNGCDOJWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.5, ALogP 4.88, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: XEWZOLATMUWHOY-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccccn3)CC2)c2ccc(Cl)cc21
InChIKey: OGFNKHDUMDZKGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.88, ALogP 3.43, HBA 4, HBD 0, PSA 39.68, QED 0.81
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2c(-c3cccs3)cccc12)N1CCOCC1
InChIKey: HLXGWHPOLFTVRS-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.49, ALogP 4.5, HBA 5, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
InChIKey: JBSQEAKLDCYNTH-PNODFLSHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 530.61, ALogP 0.36, HBA 13, HBD 5, PSA 186.51, QED 0.14
Compound (SMILES): Fc1ccc(C(NCc2cccc(Br)c2)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: AAVYDTNVJWGBFP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 60 mins in presence of [3H]-(+)-pentazocine by radioactivity method
Measurement: Ki > 854 nM (pChEMBL 6.068999767303467)
Descriptors: MW 546.32, ALogP 7.09, HBA 2, HBD 1, PSA 15.27, QED 0.34
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2(C)CCC2)cc1
InChIKey: LYOZZXGDBHQLBG-FWDVVIQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.62, ALogP 5.52, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): C=CC(=O)NCc1ccc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cn1
InChIKey: PGXJEYUKDHAXSS-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 5375 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.5, ALogP 3.89, HBA 4, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: NKLWQGWLMHZRGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 531.65, ALogP 4.86, HBA 9, HBD 0, PSA 84.92, QED 0.25
Compound (SMILES): Nc1nn2c(-c3ccccc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QOOYRRCOJRNTCR-GHVJWSGMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 393.43, ALogP 3.04, HBA 8, HBD 2, PSA 141.09, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1CO
InChIKey: MMYQTORCXQCKAR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 484.56, ALogP 2.29, HBA 10, HBD 3, PSA 134.86, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCc3ncccc3F)nc(=O)n1CC2
InChIKey: CYSFZDOQCLRCAP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.38, ALogP 2.6, HBA 7, HBD 0, PSA 75.47, QED 0.67
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc(F)ccc21
InChIKey: BZNGRIYZOVBFEA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.29, ALogP 0.93, HBA 5, HBD 3, PSA 110.83, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: YIKYKYFYFWNCSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 563.68, ALogP 4.9, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: UORYBBKJEVGLPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1010.3 nM (pChEMBL 6)
Descriptors: MW 467.96, ALogP 3.08, HBA 5, HBD 1, PSA 101.01, QED 0.62
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCNCC2
InChIKey: GGMVPOQERUVJGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.36, ALogP 3.72, HBA 4, HBD 1, PSA 39.08, QED 0.93
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)C1(O)O
InChIKey: GLMZVCJEVXJYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 257.04, ALogP 0.51, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): CN(C)c1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: WMUBFDAIHJEYNE-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.35, ALogP 1.99, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: YJTBAXTZTWXXOA-FIAULMPDSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 5200.17
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NC3(c4ccc(Cl)cc4)CC3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: SERKEQHWOHIVBT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 622.16, ALogP 5.77, HBA 4, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: CRGNYZQDBQIUFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): c1ccc(OCCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: CPMRZYYDMSAXSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ncccn3c2=O)cc1Cl
InChIKey: LXLYKVPVSCITMT-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1
InChIKey: NRSYNYFTCOANQY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-n4c(C)ccc4C)cc3)cc2[nH]1
InChIKey: FFEWZJDIIOWZHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 345.4, ALogP 4.64, HBA 3, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NC1CCCCC1
InChIKey: MVULQCLNWNITMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 286.42, ALogP 3.28, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=c1oc2ccc(Br)cc2cc1/C(CS(=O)(=O)c1ccccc1)=N/Nc1ccccc1
InChIKey: LNJKREOJEOAVGI-YYADALCUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 497.37, ALogP 4.85, HBA 6, HBD 1, PSA 88.74, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: PRDBAMITAOOWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.51, ALogP 1.3, HBA 5, HBD 2, PSA 95.74, QED 0.7
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Oc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: HBKBYJFDOBZPHK-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.52, ALogP 4.75, HBA 7, HBD 1, PSA 82.81, QED 0.57
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccccc4N)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MGHDEJKRZAHFEN-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): CC1(O)CCN(C(=O)Nc2nc3c(OCCF)ccc(N4CCOCC4)c3s2)CC1
InChIKey: FKAMJDQVNRCUNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 6663 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.53, ALogP 2.86, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): Cn1cc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)cn1
InChIKey: GBMZARAMVCEPLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSCc1ccc(Cl)c(Cl)c1
InChIKey: TUGMJIARNOPFMQ-UMLKCODCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.29, ALogP 1.95, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CNC(=O)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: FNADWWNEWHGSQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 287.32, ALogP 1.22, HBA 5, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c(N)c1
InChIKey: OXKDXCSGKZRFEC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.44, ALogP 3.88, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)cc1
InChIKey: WSVZSZVSZTYTCC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 284.36, ALogP 4.68, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): C[S+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: QYCCLUSYHJXDEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by 5 nM A2A agonist NECA addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.67, ALogP 2.2, HBA 13, HBD 1, PSA 143.01, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc(OC)cc3)ccc12
InChIKey: WUYPMJJFXQNSHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.45, ALogP 4.62, HBA 4, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2OCCN2CCCC2)c1=O
InChIKey: SLXCYKCZBAUQHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 515.66, ALogP 4.25, HBA 7, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): CC(C#Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)o1)N(O)C(N)=O
InChIKey: IGZMDFJSTKRJEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.34, ALogP 2.74, HBA 4, HBD 3, PSA 108.8, QED 0.42