lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C2(N1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: WLCBHCAUULKEKD-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.34, ALogP 2.15, HBA 6, HBD 3, PSA 116.56, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c(OC)c1OC
InChIKey: AMWMGVKJAYQHID-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 454.54, ALogP 2.77, HBA 10, HBD 3, PSA 112.69, QED 0.47
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)nc3ccc(F)cc3c2c(=O)n1CC(=O)O
InChIKey: XSRVQEHUEGSJKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.79, ALogP 3.8, HBA 5, HBD 1, PSA 85.08, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2cccc(Cl)c2)c(OC)c1
InChIKey: GUPMDRLRHDKQPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 460.92, ALogP 5.4, HBA 5, HBD 2, PSA 94.41, QED 0.36
Compound (SMILES): O=C1/C(=C\c2cccc(Cl)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: DVEPRQVGTBUPDB-RIUHWNRSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 43520 nM (pChEMBL 4.360000133514404)
Descriptors: MW 405.91, ALogP 5.54, HBA 4, HBD 0, PSA 45.56, QED 0.54
Compound (SMILES): CCCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: JDSAVJOLSIWVGB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to 15N-labeled T-p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by HSQC-NMR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.2, ALogP 3.66, HBA 4, HBD 2, PSA 71.69, QED 0.57
Compound (SMILES): NCCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: QBNISQSMYVLRHP-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.45, ALogP 3.56, HBA 4, HBD 2, PSA 54.18, QED 0.7
Compound (SMILES): COc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: QUOYXWOXBHFZIW-PMCHYTPCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 4033 nM (pChEMBL 5.389999866485596)
Descriptors: MW 428.53, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
InChIKey: JYJNRUFKUMSRIN-KRWDZBQOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.49, ALogP 0.04, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(Cl)c(O)c3ncccc23)cc1
InChIKey: KVRFOWUPRJDLSD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.8, ALogP 3.74, HBA 4, HBD 1, PSA 67.26, QED 0.78
Compound (SMILES): Cc1ccc2nc(CNCc3nnc4n3CCCCC4)[nH]c2c1C
InChIKey: JZGRYBCYPQMGFQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.79, HBA 5, HBD 2, PSA 71.42, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3Br)cc2c1
InChIKey: KCMHDHTXPXXOBR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 344.21, ALogP 4.61, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NRXRYXVHHBDXGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.59, ALogP 7.85, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOCC3)c2n1
InChIKey: NAUZHEXCXBVBFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 585.63, ALogP 4.93, HBA 9, HBD 2, PSA 124.56, QED 0.28
Compound (SMILES): Cc1cc(-c2c(C)cccc2C)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: FHLDQZZHWVOPOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.53, ALogP 6.74, HBA 5, HBD 2, PSA 73.63, QED 0.37
Compound (SMILES): Clc1cccc(CCn2cnc3c(N4CCNCC4)ccnc32)c1
InChIKey: AMWLIYVGRUSPME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.85, ALogP 2.74, HBA 5, HBD 1, PSA 45.98, QED 0.79
Compound (SMILES): N[C@@H](CO)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: XOTOICAXGUZLGR-RZPABEQDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.93, ALogP 4.11, HBA 7, HBD 2, PSA 101.45, QED 0.48
Compound (SMILES): Oc1cccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c1O
InChIKey: KACTXBZFANXHMK-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 384.51, ALogP 2.56, HBA 5, HBD 4, PSA 80.12, QED 0.27
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccccc1Cl
InChIKey: KNQDTKJYYWZFDJ-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.94, ALogP 4.44, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(C)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: QJPFCTWXHGWXDA-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.52, ALogP 3.64, HBA 9, HBD 2, PSA 110.72, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cccc2cccnc12
InChIKey: HFNFLCJNQWEWTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.65, ALogP 4.11, HBA 7, HBD 2, PSA 95.42, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)ccc12
InChIKey: UTSIKBYTCMVQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 818.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CC(OC(=O)N1C[C@@H]2[C@@H](CNC(=O)c3ccc4[nH]c(=O)oc4c3)[C@@H]2C1)c1cc(Cl)cc(Cl)c1
InChIKey: AYURWUHOPSEJRZ-ZYUWAXPBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.34, ALogP 4.23, HBA 5, HBD 2, PSA 104.64, QED 0.56
Compound (SMILES): O=C(NCCCNc1ccccc1)c1ccc(-n2cccn2)nc1
InChIKey: WGWHGVPJJMTEPO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-mediated cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 321.38, ALogP 2.5, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): C[C@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XADJCPHDFUADPQ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.49, ALogP 2.18, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)C2(N)CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: WVKFUEFQRMFFMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.97, ALogP 3.4, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Nc3ccc(C#N)cc3Cl)c1F)C2
InChIKey: SMJQLJGGSGVIGM-GJZGRUSLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.91, ALogP 4.8, HBA 7, HBD 1, PSA 100.37, QED 0.68
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)nn1
InChIKey: IYENTSQAACIYSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.73, ALogP 5.85, HBA 9, HBD 1, PSA 99.25, QED 0.12
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@H](C)c3ccccc3)c(Cl)c2)cc1
InChIKey: VMHNMQCWPLURSW-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.97, ALogP 4.85, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QNSTUIKLLVACSV-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) at 37 degC by ITC method
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 900.94, ALogP -1.96, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
InChIKey: QLYDQQVNJKMVGM-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.51, ALogP 3.57, HBA 5, HBD 3, PSA 126.26, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4sccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SSCZLDQHRWXOJO-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 514.6, ALogP 4.18, HBA 7, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-KXEQMSFWSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1111.32
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: BVFYKMHDTZXLLS-BDPTWMGFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.66, ALogP 3.84, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): Cc1cccnc1[C@H](C)N(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: KTOPELDEHJBGPW-GHTZIAJQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.53, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): CCN(c1cc2oc(C(F)(F)F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LECDCPFYHWKXQN-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.54, ALogP 4.7, HBA 6, HBD 2, PSA 96.8, QED 0.47
Compound (SMILES): O=C(N[C@@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-NRPADANISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1CC2CN(Cc3c[nH]c4ccc(Cl)cc34)CC2C1
InChIKey: VSYAAFJHDSVRBY-KXXGJQBSSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.44, ALogP 4.42, HBA 3, HBD 3, PSA 81.15, QED 0.38
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1
InChIKey: USIFVUPEAZENII-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.37, ALogP 2.87, HBA 4, HBD 2, PSA 84.81, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1C
InChIKey: AJMKQHBCAXBYKM-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.4, HBA 5, HBD 0, PSA 47.73, QED 0.64
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 263.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCOCC2
InChIKey: AIUQTUFRSZGTFQ-KJKRJXCASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 591.71, ALogP 2.8, HBA 8, HBD 3, PSA 138.96, QED 0.43
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HRURMUJQOQRMOO-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: RNQSYWWRXUJHPF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O
InChIKey: AETJYYFBSYAFDG-GKKOWRRISA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 705.88, ALogP -1.91, HBA 9, HBD 9, PSA 273.71, QED 0.02
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)CCC(C)(CCCC(C)(C)O)O4)O2)cc(O)c1O
InChIKey: SJKDMNVGMFRHGQ-MDYZWHIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 472.53, ALogP 4.54, HBA 8, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: CHPHKOURYSICHN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.72, ALogP 3.25, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1cccs1
InChIKey: IWBSMPMYXINAMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.34, ALogP 6.09, HBA 4, HBD 2, PSA 75.95, QED 0.37
Compound (SMILES): O=C(O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QDHAZAAJSGGQDF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM labelled Bid-derived peptide from Bcl-2 (unknown origin) incubated for 1 min by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.89, ALogP 4.81, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C
InChIKey: PMHQUCXQXITYKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 626.8, ALogP 4.26, HBA 9, HBD 0, PSA 91.34, QED 0.33
Compound (SMILES): CCc1ccc(-c2nsc(OC)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: MZKUBGNIHHPWSZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.55, ALogP 5.59, HBA 5, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): CCCS(=O)(=O)n1cc(/C=C/C(=O)c2ccncc2)c2ccccc21
InChIKey: DSQQQKGWRQGKJD-BQYQJAHWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 44520 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.43, ALogP 3.52, HBA 5, HBD 0, PSA 69.03, QED 0.5
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1ccc(F)cc1
InChIKey: XNWLIMBPILQHQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1F
InChIKey: IHGGWEBRARGZIY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.48, ALogP 2.67, HBA 9, HBD 3, PSA 111.3, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1
InChIKey: INFDRNPSISUGST-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.54, ALogP 5.42, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1scc(Cl)c1Cl
InChIKey: WUKVKRPELHKEPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.21, ALogP 2.65, HBA 6, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)c1
InChIKey: JTLSBCZBESULCT-GGAORHGYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 482.61, ALogP 2.57, HBA 7, HBD 1, PSA 85.69, QED 0.47
Compound (SMILES): C=CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: KMBXWUNECGFGKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 276.22
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4cccc(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: INBVIWZSXSWIED-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 1 hr by ELISA
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 647.73, ALogP 5.59, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCCN(C)C)ccc3n2)cc1
InChIKey: WTLWHCXHBPMLJQ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.68, ALogP 5.89, HBA 6, HBD 0, PSA 47.06, QED 0.28
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21
InChIKey: QCDBYUFGXWPSLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.83, ALogP 5.44, HBA 5, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)c1
InChIKey: SBEYJJRYMTVTII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.94, ALogP 3.68, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
InChIKey: ODRUCRGHTFTVFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.33, ALogP 1.08, HBA 3, HBD 1, PSA 62.52, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)c3ncccc3n2)cc1
InChIKey: ZSYLAZFPDCJQBA-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 72770 nM (pChEMBL 4.139999866485596)
Descriptors: MW 300.34, ALogP 5.1, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)C)c(C(F)(F)F)c2)cc1
InChIKey: ITFCALOOWSZWQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.46, ALogP 4.8, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(F)ccc3F)cc21
InChIKey: UDONKWVUKRXGRH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccccc1Br)c1ccccc1
InChIKey: LIFDXUDVOBZBMP-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.25, ALogP 2.94, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)cc1
InChIKey: KSEJLMCYOJFZHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.54, ALogP 3.91, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: GSTDYYUWLONXFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCCc2ccccc21
InChIKey: VKOOODLTIXZIQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.36, ALogP 4.45, HBA 4, HBD 0, PSA 76.59, QED 0.52
Compound (SMILES): COc1ccc(CCOC(=O)/C=C/c2ccc(O)c(O)c2)cc1OC
InChIKey: VSUWUPBJFVALAP-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.36, ALogP 2.91, HBA 6, HBD 2, PSA 85.22, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCNCC1
InChIKey: MWSKSLDLIXOEKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.44, ALogP 3.18, HBA 5, HBD 2, PSA 98.4, QED 0.55
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OYQRHZKVTNWARB-ZEBDFXRSSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.33, ALogP -3.68, HBA 8, HBD 5, PSA 151.34, QED 0.34
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc(Oc3cccc(O)c3)c2)c1
InChIKey: IVEYWNBJYWJKIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(c1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: BPGPJSBBEPDNJS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.37, ALogP 3, HBA 10, HBD 0, PSA 130.86, QED 0.22
Compound (SMILES): CC(C(=O)Nc1cnccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: UWFLPTWWSVWMMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.37, ALogP 4.38, HBA 5, HBD 2, PSA 79.8, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(F)c2)CCC1
InChIKey: KZXKXJOTDBVCDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.48, ALogP 4.48, HBA 4, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CMWVHISUPWZMIU-BKMJKUGQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 6659.6 nM (pChEMBL 5.179999828338623)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NC2CCOCC2)c2ccccc21
InChIKey: FSMQYMZIIOIQPZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 421.45, ALogP 3.84, HBA 6, HBD 3, PSA 109.66, QED 0.58
Compound (SMILES): COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: XASIDLKFOKNOHS-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by IonWorks patch-clamp electrophysiology assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 3.27, HBA 6, HBD 4, PSA 103.29, QED 0.39
Compound (SMILES): C#CCN(C)CCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: WLKYFXQQUPOJKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: KDYKHFSGKJBFGW-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.49, ALogP 3.27, HBA 5, HBD 2, PSA 99.07, QED 0.48
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccccc1F
InChIKey: YXQCDLHPDDIMHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.49, ALogP 4.13, HBA 7, HBD 3, PSA 126.07, QED 0.19
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)s1
InChIKey: QQIIOSWRCGJVPD-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 443.98, ALogP 5.72, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)cc1
InChIKey: GUBNPZDHUYZSLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 350.4, ALogP 2.94, HBA 4, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12
InChIKey: WPVMCUDYRVHFCF-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 487.95, ALogP 4.36, HBA 9, HBD 3, PSA 123.36, QED 0.34
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4F)nc23)CC1
InChIKey: BBRVFWJKEFTODL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.34, ALogP 2.18, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(F)c3)cc21
InChIKey: DNXGARQZYYYGKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 4.78, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(Cc2ccccc2)CC1
InChIKey: CPEBFTPFYORQDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.51, ALogP 3.75, HBA 4, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): Cc1ccc(C)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)n1
InChIKey: CNBUIZFLKLVXDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=c1[nH][nH]c2c(I)c(-n3cccc3)c(I)cc12
InChIKey: IERQBVCNAZJMLL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.01, ALogP 2.86, HBA 2, HBD 2, PSA 53.58, QED 0.55
Compound (SMILES): CCOc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccc(Cl)cc3)c2C)cc1
InChIKey: ZWFKDPYYGMCAES-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 25920 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.03, ALogP 4.86, HBA 6, HBD 1, PSA 59.75, QED 0.41
Compound (SMILES): NC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccccc32)c1
InChIKey: WRCNXXILMGEHRY-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.35, ALogP 2.15, HBA 3, HBD 2, PSA 91.11, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(NC3CCCCC3)c3ccccc3n2)c1
InChIKey: NWEPEEUHKIQIGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.41, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.53
Compound (SMILES): CC(O)c1ccc(Nc2cc(F)cc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: KEGPGVWLDOKQLF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.71, ALogP 4.18, HBA 4, HBD 2, PSA 75.4, QED 0.66
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1O
InChIKey: WKNXXWJPLASOPL-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3