lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cncnc2)cc1
InChIKey: PSAFEDGVCMAJKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.35, ALogP 0.39, HBA 6, HBD 1, PSA 101.54, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GNKMNASYNTZEBV-HLVNXAMPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1651.94
Compound (SMILES): COc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: KHNKMLQHLHWWSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 628.22, ALogP 5.68, HBA 11, HBD 2, PSA 112.58, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: YWKGGDFEAFOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KIIZVCWLLOZRPV-KXNDJFJVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 3801.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: WRBTZUDQYOBYPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.53, ALogP 4.6, HBA 7, HBD 1, PSA 109.15, QED 0.48
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: GHESPUUKWIHGEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.84, ALogP 6.36, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): Nc1nc(NCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: UFMNYHKCNGBYQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3ccc(Cl)cc3)cc2C#N)cc1OC.[Br-]
InChIKey: DDRMAKGXWINMDC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.9, ALogP 4.38, HBA 4, HBD 0, PSA 63.2, QED 0.4
Compound (SMILES): O=S(=O)(c1cc(F)c(O)c2ncccc12)C1CCCC1
InChIKey: IVFUTUMPNJJQAQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 2.8, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(F)cc2)cc1
InChIKey: LANXETOTUSCQCK-NJNXFGOHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 199.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.54, ALogP 3.07, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): CC(C(=O)NCc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: IILNGWWUALFPNL-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 400.4, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BRHJRWOQJXUVRF-CSMMYAOASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 1, PSA 122.95, QED 0.27
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: UTMCMXIOJGWCTJ-QTDDQOEGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 539.7, ALogP 2.5, HBA 6, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SBWDNXAOTCMVAA-BVAGGSTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.64, ALogP 3.22, HBA 7, HBD 1, PSA 60.42, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: WFGNHWPSSPMCNA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.39, ALogP 4.85, HBA 2, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc3ccccc3c2)cc1
InChIKey: LPRCZSRYHYIVQZ-AZPGRJICSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.61, ALogP 4.09, HBA 6, HBD 2, PSA 118.69, QED 0.3
Compound (SMILES): C#Cc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: IJTQWNUIMZGHMZ-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.5, ALogP 4.28, HBA 5, HBD 1, PSA 83.64, QED 0.62
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(-c3ccccc3)cc2)c1
InChIKey: LPWSHOGTPIIOBC-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-JQYIIUTOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QHBYLWXOPTWBQE-GGEVAVOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 3428.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cncnc2CC3)cc1
InChIKey: DBFSWXVTZGGBKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 327.37, ALogP 1.08, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc(Cl)c(F)c3)cc21
InChIKey: BHXRPIJAPPYOTD-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 427.82, ALogP 4.83, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): CS(=O)(=NC#N)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SQYHDXKYNGEQTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.28, ALogP 1.71, HBA 9, HBD 4, PSA 160.82, QED 0.12
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccccc3)ccc12
InChIKey: CWJQVKZUACCBRW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.53, ALogP 6.45, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC(C)C)C(=O)N2
InChIKey: VKBVOWLGZGFPGL-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CREBBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.36, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IWZSHWBGHQBIML-DVKXZNKPSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of human CDK19 (M1 to N360 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.66, ALogP 7.21, HBA 2, HBD 0, PSA 16.13, QED 0.47
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: LZRUOHXWFCFBQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.38, ALogP 3.08, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: UGQIEUVQPKDGJY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant N-terminal domain of human 15N-labeled MDM2 (1 to 118 residues) at Arg29 residue expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL by 1H-15N HSQC NMR spectrometric method
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 634.14, ALogP 8.21, HBA 3, HBD 3, PSA 102.5, QED 0.25
Compound (SMILES): O=c1oc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: KYVVRESLPBHEMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@]32C(=O)OC)cc1
InChIKey: WALFWKUGOILKHO-ZYQBFALBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 458.94, ALogP 4.85, HBA 5, HBD 1, PSA 89.9, QED 0.48
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c(=O)n1O
InChIKey: MAQKASXLGRLZSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.69, ALogP 2.25, HBA 4, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3Sc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: NGZQIEWQLIAQMG-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.57, ALogP 4.2, HBA 10, HBD 3, PSA 123.36, QED 0.33
Compound (SMILES): NC[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GRSKXOFKOCSQIF-ZEZQGNGESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.63, ALogP 4.24, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: NVXJDTWWJBXSEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 6.82, HBA 3, HBD 1, PSA 51.1, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: NDSMJPOPBGCHPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in in human liver microsomes in presence of NADPH regeneration mixture using luciferin IPA-OH substrate by P450-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.35, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: KTPKPDHZXPMGRV-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.52, ALogP 0.52, HBA 5, HBD 8, PSA 202.29, QED 0.14
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12)c1ccncc1
InChIKey: KSYMIKZIUDWRQL-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 36210 nM (pChEMBL 4.440000057220459)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: BCIITSAFUJGIEG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.64, ALogP 5.88, HBA 5, HBD 1, PSA 52.88, QED 0.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: XFXRRVQQDIUJRK-QPFBIXMUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 999.23, ALogP -0.5, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): Cc1csc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)n1
InChIKey: VEAXKCMQQYAWGX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 3.72, HBA 7, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: JWNXFYMEBWNAJO-SFQUDFHCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: KCPRSPILMCRMSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)B(O)OC2
InChIKey: USCKQKQTFCBECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 148.96
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: BNLIXRCAZXCUSL-PHPKQSEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 698.6, ALogP 6.51, HBA 9, HBD 1, PSA 134.3, QED 0.15
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCCc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: CGKNKOACFIAUOY-BOJQMAGNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.55, ALogP 6.77, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): Nc1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DWVUDAUZRJMWMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 341.29
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2cc(F)c(-c3cnc(NCCN4CCCC4)nc3)cc12
InChIKey: YZMHRXIVRHGKIZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.6, ALogP 4.29, HBA 7, HBD 3, PSA 109.06, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: NQBYFIVWVUZKRL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.87, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1ccc(C(O)CN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: NBYIZSXXIVKRNP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.45, ALogP 2.81, HBA 6, HBD 1, PSA 60.39, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: PRRBYAHHMORAEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.75, ALogP 4.05, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: AVASHGQZRZLOTG-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 387.41, ALogP 0.88, HBA 6, HBD 3, PSA 155.71, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MQVIMBLKNBRZEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 334.35, ALogP 3.39, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): Cc1c(-c2ccccc2)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: KNWCVSIPXAHWMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)OCCCCO)C(=O)c1ncccc1C2=O
InChIKey: FKCSERSCXLKOJW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.31, ALogP 1.69, HBA 7, HBD 1, PSA 106.7, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CC3)nc(N3CCNCC3)n2)c1
InChIKey: NCWADNOZGFPCTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.39, ALogP 2.62, HBA 7, HBD 3, PSA 78, QED 0.74
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LBNVMWSVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3CC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: FGBKVLILEJEKEB-GJZUVCINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.79
Compound (SMILES): COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: QJIRFTJKSAAVPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A 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-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 345.38, ALogP 2.29, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: XSTTZTBEBZQFGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCCN(C)C)nc3C)n2)c(OC)c1
InChIKey: OVPFBXICEXNBBQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.61, ALogP 4.71, HBA 9, HBD 1, PSA 72.4, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZSBQVWMWXGPOLK-HBZRQIATSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 3469.88
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3CCCCC3)C[C@@]21C
InChIKey: RVWWESSSUJEMIS-YEEPMTPTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 392.58, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl
InChIKey: FAENQDAISVUCOZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(OC)cc2)nn1
InChIKey: SUKGDPHUFCNLGN-YSEUAJQKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 519.69, ALogP 6.08, HBA 7, HBD 0, PSA 83.31, QED 0.16
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccc(Cl)cc3)SC[C@H]2C(=O)O)cc1
InChIKey: MTBKLXVOPUZLIN-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: ZQQITVPPJYESAU-HKBOAZHASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli using McaKPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: DCGDPJCUIKLTDU-QWQRMKEZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 490.46, ALogP 5.12, HBA 7, HBD 1, PSA 93.13, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc(N)cc23)c1
InChIKey: TYEIFLLXRISVSV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.4, ALogP 5.65, HBA 5, HBD 2, PSA 73.06, QED 0.43
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(C)(=O)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: SNBMTDIABWCKJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.91, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)c3ccccc3)cc12
InChIKey: FEEMMLSEDLVECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2CCN(Cc4ccccc4)[C@@H]3C2)c1
InChIKey: DLPCNLBLTYEROQ-SQJMNOBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.48, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1cc(C)ccn1
InChIKey: CZGZHFZXMXHUKR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.43, ALogP 3.34, HBA 4, HBD 3, PSA 94.56, QED 0.52
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4CCCCC4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: DFFVMIVCNSUZRH-WIYTZKRRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3738.51
Compound (SMILES): CCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIKey: RZJGLUQTGGSMOD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.72, ALogP 6.79, HBA 7, HBD 2, PSA 110.96, QED 0.25
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2cn[nH]c2c1
InChIKey: BPDDQUBSIXDQGO-QSZUEJIDSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 390.57, ALogP 5.97, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Oc2cncc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIKey: BHVVNKUTBLIFBF-ZDUSSCGKSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.76, ALogP 3.75, HBA 5, HBD 1, PSA 76.49, QED 0.78
Compound (SMILES): N#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: ASNDCRBLPOKXJR-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.3, ALogP 3.1, HBA 6, HBD 1, PSA 100.28, QED 0.81
Compound (SMILES): C#CCN(CC#N)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: HHRITHUQYHNWER-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.44, ALogP 0.93, HBA 7, HBD 2, PSA 94.69, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: FRLWKRTYJSBBOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.39, ALogP 4.15, HBA 3, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@@H]1CS1
InChIKey: QMGPQFXPKGIUMG-BQBZGAKWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 174.26, ALogP 1.85, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cn1nc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: JUQWOEUIWMGUBF-UKTHLTGXSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 372.42, ALogP 2.22, HBA 7, HBD 1, PSA 90.65, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: LJZVEMPJGOKQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.33, ALogP 2.79, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YUSNPZLSMATMAX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1
InChIKey: CTUBNTAXILQBGR-FBZFJNBBSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NAD+ by surface plasmon resonance assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 588.71, ALogP 2.38, HBA 7, HBD 3, PSA 134.66, QED 0.33
Compound (SMILES): c1cnc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-UPVQGACJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: LLKJOBMNGQUGKE-VVTDDVKJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.56, ALogP 4.91, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: VDGNRINZFOHNLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 421.52, ALogP 0.66, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc(OC)c1O
InChIKey: FKCQEGKMRGVTSE-FWAYRLMKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.56, ALogP 4.96, HBA 8, HBD 4, PSA 125.68, QED 0.37
Compound (SMILES): Cn1c(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2cnccc2N)cc2ccccc21
InChIKey: WSPYOEVFMHNHCT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.49, ALogP 2.98, HBA 5, HBD 3, PSA 102.04, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: JHNNBYXINAXECZ-NLRVBDNBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.62, ALogP 5.63, HBA 5, HBD 1, PSA 77.1, QED 0.29
Compound (SMILES): COc1ccc(N)cc1-c1cnc(N)c(C(=O)c2cccnc2)n1
InChIKey: WJYWQSXTQZIHBX-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: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 321.34, ALogP 1.94, HBA 7, HBD 2, PSA 117.01, QED 0.56
Compound (SMILES): N#Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIKey: JDUPIUFRVRIPBS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 389.74, ALogP 3.56, HBA 5, HBD 1, PSA 87.39, QED 0.85