lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: IFQFOKVMLCZSRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.19, HBA 8, HBD 1, PSA 101.18, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)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: AEVLMBKBJNHTAT-NLXRBACTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 844.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1153.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-YLFCFFPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase H274Y mutant using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 37830 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIKey: UCGGKWXRURDYEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.76, ALogP 3.99, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): Cn1cc(/C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc(Cl)ccc21
InChIKey: INDMCILJGPHHCG-QPEQYQDCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 405.88, ALogP 3.48, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)n1)C(C)C
InChIKey: MSMJXCULHMOGRF-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CC(=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)Cc1ccc(O)cc1
InChIKey: CUAFFZVAWOELPQ-NKUVHBIJSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 173.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1127.32
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells assessed as reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIKey: COWVAFPFSREMEQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 407.43, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.35
Compound (SMILES): Cc1cccc(-c2cc(=O)oc3cc(O)ccc23)c1
InChIKey: QBCQCTLZSAHONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-BQBZGAKWSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N)nc6)cc5c43)cc21
InChIKey: GXANJKDFGYJBEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.51, ALogP 4.26, HBA 6, HBD 1, PSA 94.11, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)c4ccco4)C3)nc(N)c2cc1OC
InChIKey: KUSUAKLXHXASTN-LBPRGKRZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 397.44, ALogP 2.22, HBA 8, HBD 2, PSA 115.74, QED 0.67
Compound (SMILES): COc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: HDSCMHDCUQBIEP-QLAZATLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.64, ALogP 6.38, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccc(Br)c3)C[C@@H]2C1
InChIKey: AIPCKDBTGKGQEY-JFABJLGESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 614.92, ALogP 7.6, HBA 4, HBD 3, PSA 112.93, QED 0.26
Compound (SMILES): CN(C)[C@H](CNC(=O)C1CCN(C(N)=O)CC1)c1cccs1
InChIKey: PFUWNWPSEZEGHK-GFCCVEGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293T assessed as intracellular cAMP accumulation after 15 mins by luciferase based GloSensor assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 324.45, ALogP 1.26, HBA 4, HBD 2, PSA 78.67, QED 0.86
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: VRNKURBMQYBXHO-HKWRFOASSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.94, ALogP 4.86, HBA 5, HBD 0, PSA 51.13, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C3CCC(C(C)(C)C)CC3)OC2=O)c2ccccc21
InChIKey: KDOMXVVBKAYVDL-CPNJWEJPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 453.58, ALogP 4.64, HBA 6, HBD 1, PSA 77.76, QED 0.53
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(Sc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: PXUMMGKMGNAKQB-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 509.6, ALogP 5.09, HBA 9, HBD 3, PSA 113.13, QED 0.29
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)c([N+](=O)[O-])cc12
InChIKey: WKRDIQCPGBGJRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.74, ALogP 4, HBA 6, HBD 0, PSA 91.17, QED 0.31
Compound (SMILES): CCN1CCC2c3c([nH]c(=O)n(O)c3=O)SC2C1.Cl
InChIKey: HGYDZYSBTBZQPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.33, ALogP 0.06, HBA 6, HBD 2, PSA 78.33, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)[C@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZAJAKOFLUHRSSR-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 480.02, ALogP 3.89, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1OC
InChIKey: HDMGQLXNTODMRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 624.79, ALogP 5.87, HBA 11, HBD 1, PSA 117.71, QED 0.1
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: YUVMJRIJBCBXPY-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.5, ALogP 2.76, HBA 6, HBD 5, PSA 144.91, QED 0.26
Compound (SMILES): O=C(NC1(CO)CCCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: FHKXFBYBXVWHFJ-RYUDHWBXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 355.4, ALogP 0.6, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)cc1Cl
InChIKey: DXEWSKPRNSBDQR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.96, ALogP 5.3, HBA 4, HBD 3, PSA 103.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 298.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 470.29
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1
InChIKey: JHBPWYOITZVKAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta 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 597.76, ALogP 3.51, HBA 9, HBD 1, PSA 94.14, QED 0.4
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OQJMIPYHRMQITD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)[C@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CC#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: SYXVSYLKIVCGJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 288.23
Compound (SMILES): CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C
InChIKey: HPUKBGYQQFKRJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V783
Assay: Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated TNFalpha secretion measured after 5 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.43, ALogP 2.7, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)cn1
InChIKey: RVQNBNHAOAILOW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1
InChIKey: MXUSGDMIHGLCNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-0 cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μM freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): O=C(O)c1ccc2cc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)ccc2c1
InChIKey: NMFYLVHJQQLQJL-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.38, ALogP -0.16, HBA 8, HBD 6, PSA 169.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 358.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): CCC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)ccn3)cc2)CC1
InChIKey: FSMIAKHLNZRKKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta 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 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: BSWTVIGVYJRYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.95, ALogP 5.04, HBA 4, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): CCCCCCCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: QOKNAEFXRCKIQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 363.89, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCN(O)C(N)=O)nn2-c2ccc(Br)cc2)cc1
InChIKey: HWKYDSTYDOMPPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat macrophages using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by EIA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.41, ALogP 2.96, HBA 8, HBD 2, PSA 131.41, QED 0.28
Compound (SMILES): c1ccc(-c2nc(CN3CCCN(c4nccs4)CC3)co2)cc1
InChIKey: UHAMUBGOQVPGGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 3231 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.45, ALogP 3.51, HBA 6, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1cccc(-c2cc(=O)oc3c(C)c(O)ccc23)c1
InChIKey: MMZAZVLKHUIYSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCNC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: LMUAAFWXXHYLRA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.68, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SC(C)C
InChIKey: JKVKTMMKELVHET-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 5.49, HBA 5, HBD 0, PSA 48.42, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)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)CC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: IMJVRHVYJLKONQ-BJMDGMHDSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1167.38
Compound (SMILES): Cc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: PWLQZIZXAQFNOL-ODIWJFPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.71, ALogP 6.74, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: VDOUVRSQYYECKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 336.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: VWNPGXZWTWICDO-QGYIIIHSSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1157.39
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2A receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: LSGUAPNQQTXJTL-UWVGGRQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.34, ALogP 1.78, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: HNYHLGSKADMCNE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-HHDYSPPTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): C/C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-JSVKHPCNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(C)cc3)cc2oc1=O
InChIKey: PURCYHSSJDZIND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.39, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cccn1)CC2)c1ccccc1
InChIKey: HEKLHRGCBLROOS-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.56, ALogP 4.19, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)n2ncnc2n1
InChIKey: UUINGQHFCFDGCU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ZFSDZECFUXGARZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c 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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1C1CCCC1
InChIKey: ZSYVDZWVCFZJLJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.5, ALogP 3.02, HBA 6, HBD 1, PSA 97.35, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1
InChIKey: NAHJNBSRDRMTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.34, ALogP 1.28, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): Cc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)c(C)c1
InChIKey: GRVWFKIPLRTIDL-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.55, ALogP 2.25, HBA 5, HBD 2, PSA 43.43, QED 0.83
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1
InChIKey: OVFDOYSALNWSNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CCN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: ZJJLQRJTKOYJNO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A autophosphorylation at Thr288 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.08, ALogP 7.29, HBA 6, HBD 3, PSA 95.32, QED 0.17
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2[nH]1
InChIKey: PHRAGEJGGMAACS-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.56, ALogP 3.13, HBA 5, HBD 2, PSA 60.08, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: AIGWIEWLFLLFAA-RGEXLXHISA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.91, ALogP 4.47, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1.Cl
InChIKey: ZGIQZWXRAAZMKS-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 by stopped flow CO2 hydrase assay
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 316.42, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1
InChIKey: ONRUCWPTBOHFGA-QHCPKHFHSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 4.62, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-AWEZNQCLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1
InChIKey: IZFQLLOHBXEILG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.28
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: AZAIEPRPFYJUGI-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): CCOc1ccc([C@H](O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: HFOWGUWAWCYGBG-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.43, ALogP 3.08, HBA 4, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: BQJCZFWTKLQWKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 441.53, ALogP 3.67, HBA 7, HBD 1, PSA 109.15, QED 0.6
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): O=c1[nH]c2sc(-c3ccccc3)cc2c(=O)n1O
InChIKey: ROXJHRFULVTUSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(C)cc2)c1
InChIKey: JDNCJZHDKRCMPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human GST-tagged SHP1 (244 to 570 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 584.7, ALogP 5.14, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of CM5 chip-immobilized recombinant human IDO1 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KKEICQQVQJROGA-HIXSDJFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2577.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 463.97, ALogP 3.28, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: BARCLVRRHIHSHU-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5Br)nc4n3)nc12
InChIKey: DDTUQJYDFJCYMP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.27, ALogP 3.88, HBA 7, HBD 0, PSA 73.27, QED 0.43
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3ccco3)nc12
InChIKey: OHJJQVPURHXJHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-RITPCOANSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 245.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: VQOLNDHLOBZXNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.81, ALogP 3.16, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Br)cc2)cc1
InChIKey: RPUAKUQHFSISQO-NJNXFGOHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.45, ALogP 3.7, HBA 6, HBD 2, PSA 118.69, QED 0.36
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: FIONNDWMDHTQML-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.79, ALogP 2.9, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): Cn1c(-c2ccccc2Cl)nc2c(NC3CCCC3)ncnc21
InChIKey: YAQCXGWJUWOBGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCSc1c(C(=O)N2CCOCC2)cnc2ccc(OCc3ccccc3)cc12
InChIKey: INDSTSRQMXNXSG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.52, ALogP 4.4, HBA 5, HBD 0, PSA 51.66, QED 0.57