lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)N/N=C/c6ccc(C)cc6)cc45)c3c2)cc1
InChIKey: QGZFFHLXCJQGSV-XQPPAUJBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 656.79, ALogP 8.28, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: GQXDOOQZYUMRGG-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.58, ALogP 7.38, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CNCC(O)COc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: ZPHJCUAYKOFWCH-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 = 750.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 260.31, ALogP -0.71, HBA 5, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Nc2c[nH]c3ccccc23)cc1
InChIKey: CELMPQPNKDWSQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.32, ALogP 3.27, HBA 2, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCC1
InChIKey: YSJMMJFKKLXNQF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 278.33, ALogP 1.72, HBA 4, HBD 1, PSA 70.5, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(NC3=CC(=O)c4cccnc4C3=O)cc2)CC1
InChIKey: OHGBLPNOIBVHQS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human KBVIN cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.41, ALogP 2.21, HBA 6, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1O
InChIKey: GPTGSTAVSZOPGO-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C#N)cc1OC
InChIKey: BOPFNLKYSPIFLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 422.91, ALogP 5.37, HBA 5, HBD 0, PSA 62.56, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCN(CCO)CC1
InChIKey: XCSARDKXILPHMS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.5, ALogP 2.88, HBA 6, HBD 2, PSA 109.84, QED 0.48
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: AQJHZNCSXLBXMY-UHFFFAOYSA-J
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at P2X3 receptor in rat DRG neurons at -70 mV holding potential by whole cell patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1009
Compound (SMILES): O=C(c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn(Cc2cccc([N+](=O)[O-])c2)nn1
InChIKey: IVWFBKYWNMSIHC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.37, ALogP 2.01, HBA 11, HBD 0, PSA 164.77, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ncccc1I)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: DESGKOHFQGNSOD-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 512.27, ALogP 5.59, HBA 4, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CS(=O)(=O)CCn1c(Cn2c(S(C)(=O)=O)cc3ccccc32)nc2ccccc21
InChIKey: ARDFHDHPKFVQST-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 2.49, HBA 7, HBD 0, PSA 91.03, QED 0.47
Compound (SMILES): O=Cc1cccc(OCc2cccc(F)c2)c1
InChIKey: YEMLHGPVSJDWGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 230.24, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cc(O)ccc4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cc(O)ccc4O)cc23)cc1
InChIKey: HLPRNUOZUUZAOM-DMMXZFMDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 692.73, ALogP 6.49, HBA 8, HBD 8, PSA 195.42, QED 0.05
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3C=CC(CC3)C2C1
InChIKey: AVIULPKIBHPWHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.39, ALogP 3.24, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)cc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: KAOLDBWIRKVRIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): O=C(c1ccc(-c2c(F)cccc2F)o1)N1CCCc2ccccc21
InChIKey: AOFKZFIICBYCQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.34, ALogP 4.82, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): C#CCN1CCN(Cc2cn(-c3cc(NC(=S)NCC)ncn3)cn2)CC1
InChIKey: XYDCYQBHTMJALO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.51, ALogP 0.72, HBA 7, HBD 2, PSA 74.14, QED 0.56
Compound (SMILES): COc1ccc2c(Cn3ccnc3)c(-c3ccc(F)cc3)[nH]c2c1
InChIKey: QVWDDBCULGIRSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.36, ALogP 4.23, HBA 3, HBD 1, PSA 42.84, QED 0.61
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)(C)C
InChIKey: QPJOTEWICNYYHD-DXLWKRKZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 31470 nM (pChEMBL 4.5)
Descriptors: MW 900.94, ALogP -1.96, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: QSSWBDYLGHODEV-QHHAFSJGSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.17, ALogP 4.6, HBA 3, HBD 1, PSA 46.53, QED 0.66
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](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](CS)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: FSKQTMOQBQLUJM-DMZSRTOMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3421.79
Compound (SMILES): CCN(CC)C(=O)/C=C/Cc1c(O)c(OC)cc2oc3cc(OC)cc(O)c3c(=O)c12
InChIKey: UVLXGXVIFPBHDY-VQHVLOKHSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.45, ALogP 3.34, HBA 7, HBD 2, PSA 109.44, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(CC(C)C)C(=O)N2
InChIKey: VKBVOWLGZGFPGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 300.36, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)cc1
InChIKey: USXUWYURYKVKNO-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIKey: NMMBOAVVJDOKHT-MDWZMJQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 352.81, ALogP 2.99, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC(SC[C@H](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](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: LETAIVGIJSJURH-GUQPDBRLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 3779.28
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(OCC(=O)O)c1
InChIKey: LNXHYFAARFFLFX-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 310.31, ALogP 2.19, HBA 4, HBD 2, PSA 94.55, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(CO)c1)C(F)(F)F
InChIKey: BLVGQUDNZRRGEJ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.73, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2C
InChIKey: CFZLKASYHUVQPP-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.37, ALogP 3.48, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): C[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4ccncc4c3)CC[C@@H]12
InChIKey: HWGPZZNHQBCBRY-DVLLIWGRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.72, ALogP 7.06, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): COc1ccc2cc(-c3c(CC=C(C)C)c(O)cc(O)c3C/C=C(\C)CCC=C(C)C)oc2c1
InChIKey: LJFWNBKTBFCNSD-SRZZPIQSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2noc3ccccc3c2=O)[C@@H](O)[C@H]1O
InChIKey: RMWBJUAWZFLSAR-OXQGGJHDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 mins by [32P]PPi-ATP exchange based scintillation counting analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.44, ALogP -1.49, HBA 13, HBD 4, PSA 208.58, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc(S)nc(Sc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)c2C#N)cc1
InChIKey: YKTRRSNITRLXSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 494.61, ALogP 5.41, HBA 7, HBD 3, PSA 121.34, QED 0.17
Compound (SMILES): Cc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
InChIKey: GQPFYLKQKXBNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): CO[C@@H]1O[C@](C)(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3
InChIKey: DTELHNAUJWFUDO-RTWAWAEBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 3.63, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CC1
InChIKey: NKFXNBZYAWFRIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.37, ALogP 3.97, HBA 7, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): CN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1
InChIKey: VWZWORFVAMBTRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3cccc(C(F)(F)F)c3)c2)cc1
InChIKey: YOIFIQJLCUULOU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.55, ALogP 6.57, HBA 4, HBD 0, PSA 51.66, QED 0.24
Compound (SMILES): NC(=O)NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: ZEUBXUYIRFFOOY-QOZQEUDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.55, ALogP 2.7, HBA 4, HBD 3, PSA 83.28, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: YQLPEUNBNRTURU-HDLDSLSISA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1073.34
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12
InChIKey: RKNMPQSLAZUFIT-ZDZUEPJSSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.55, ALogP 5.86, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(Nc3ccccc3)c2)[C@H]2CCOC2)CSC1(C)C
InChIKey: HLPSKJUYOCQELH-YGVILMIPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 808.01, ALogP 5.03, HBA 9, HBD 5, PSA 158.33, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIKey: HMAHXFQWQPTYAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9840.2 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.32, ALogP -1.47, HBA 7, HBD 4, PSA 164.35, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: FRUOHSHDMMUMEA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccsc2)cc1
InChIKey: WLUFSTGYINZTIL-ZBJSNUHESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 905.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.58, ALogP 2.99, HBA 7, HBD 2, PSA 118.69, QED 0.42
Compound (SMILES): Clc1cccc(Nc2ccc(N3CC4CC(C3)N4)cn2)c1
InChIKey: ZVMQAHYHODITTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1[S+]([O-])CC
InChIKey: FWJNRNHBABIVNF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 383.47, ALogP 4.12, HBA 5, HBD 0, PSA 71.48, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: VPBCQBFYCXEYCP-OWOJBTEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 575.56, ALogP 5.3, HBA 8, HBD 3, PSA 118.22, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: OMZDRWFPDZGHNU-GWCBTUNRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 521.55, ALogP -0.86, HBA 9, HBD 5, PSA 185.61, QED 0.21
Compound (SMILES): O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1CCBr
InChIKey: YZYSJBPHILALJQ-QQTULTPQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 468.38, ALogP 4.15, HBA 3, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HUDRYBPIQWAXIO-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 373.5, ALogP 2.04, HBA 4, HBD 3, PSA 93.45, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: PESUUIPTWNTJKA-HHHXNRCGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescent-labelled P4 peptide from recombinant human MDM2 expressed in Escherichia coli BL21(DE3) Rosetta after 30 mins by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(C(N)=O)C4)snc3c2)ccc1N
InChIKey: SKRNYYDEQDZNNS-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.48, ALogP 2.65, HBA 7, HBD 2, PSA 107.36, QED 0.67
Compound (SMILES): CCN(CC)CCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4
InChIKey: NWGWLKZJSMGBJL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 448.52, ALogP 5.01, HBA 7, HBD 0, PSA 62.28, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: RTHXIZRJYAXMGL-MOJYZWANSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Competitive inhibition of human recombinant alpha-galactosidase A using 4-MU-alpha-d-galactopyranoside as substrate by Lineweaver-Burk plot method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.23, ALogP -0.37, HBA 5, HBD 5, PSA 101.82, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1
InChIKey: NJRWVVJEQIMSFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.29, ALogP 5.82, HBA 3, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(Br)cc2)c1=O
InChIKey: YZNYXGCBOBKDBU-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 BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 549.47, ALogP 5.75, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COc1cc2ncc(-c3ccc4nc[nH]c4c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DINAHZGPIKUILW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1CCNC1)c1cc2cc(F)ccc2[nH]1
InChIKey: JSQCPIVPEMGCJM-JBYOLUDKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.46, ALogP 2.43, HBA 3, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(Cc5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: SPHPOFIEIUWULW-XDWIQRAOSA-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 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 702.2, ALogP 6.43, HBA 11, HBD 0, PSA 135.91, QED 0.11
Compound (SMILES): CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)c2c(O)ccc[n+]21
InChIKey: CWTAZIDCTOHCNT-RQAZKBLZSA-O
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 288.37, ALogP 1.72, HBA 3, HBD 3, PSA 64.57, QED 0.59
Compound (SMILES): O=C(Nc1nc(-c2cccc(O)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: QBXBSSTWLQXFOW-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.43, ALogP 3.91, HBA 6, HBD 2, PSA 80.68, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4Cl)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: YOPPVVLAIGHBSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 664.18, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: ODCFZGVNKYQFEL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.9, ALogP 3.42, HBA 8, HBD 0, PSA 99.73, QED 0.39
Compound (SMILES): CCCCCCCCOc1cc(C(=O)NO)ccc1OC
InChIKey: NMUHBBFIRJDIKQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.38, ALogP 3.55, HBA 4, HBD 2, PSA 67.79, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN3C(=S)SCC3(O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cn2)c1
InChIKey: DOSHUAOEFZABQZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 17610 nM (pChEMBL 4.75)
Descriptors: MW 669.83, ALogP 4.4, HBA 10, HBD 2, PSA 135.13, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1
InChIKey: GQIBBWAQCBLLDG-DJKKODMXSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.46, ALogP 3.11, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): NC(=O)c1oncc1-c1ccccc1
InChIKey: ALMMAJKYQVWJLB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 188.19, ALogP 1.44, HBA 3, HBD 1, PSA 69.12, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Nc3cc(-c4ccccc4)ccc3N)CCC3(CCNCC3)C2)cc1Cl
InChIKey: REEYOFHEYMZINV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.11, ALogP 5.3, HBA 6, HBD 3, PSA 110.52, QED 0.36
Compound (SMILES): COc1nc(CO)c(C)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FWEXASLSCXAPON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.24, ALogP 2.39, HBA 6, HBD 2, PSA 101.41, QED 0.83
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-YTVPBXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: SSIAPPPVWSHIRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.95, ALogP 2.96, HBA 8, HBD 1, PSA 86.72, QED 0.62
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: INLNWRRUOASIJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.77, ALogP 4.8, HBA 4, HBD 1, PSA 80.65, QED 0.53
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H]([C@H]3CCCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1
InChIKey: RWQHGZWKMKDCLS-OKZBNKHCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.51, ALogP 2.99, HBA 7, HBD 1, PSA 85.69, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1sc(=N)n2-c1c(C)cc(C)cc1C
InChIKey: WOWDTPMKMJMTLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRFR1 expressed in HEK293 cells assessed as inhibition of sauvagine-induced cAMP accumulation by measuring sauvagine EC50 at 1 uM after 30 mins (Rvb = 0.203 nM)
Measurement: EC50 = 1.114 nM (pChEMBL 8.949999809265137)
Descriptors: MW 383.57, ALogP 4.82, HBA 6, HBD 1, PSA 57.8, QED 0.66
Compound (SMILES): C1NCC2CNCC12
InChIKey: QFCMBRXRVQRSSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) by HTS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 112.18, ALogP -0.57, HBA 2, HBD 2, PSA 24.06, QED 0.44
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PRKKOJXDGLENGI-QOEOITBWSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 926.98, ALogP -1.42, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CSC(=S)N/N=C/c1ccccn1
InChIKey: YLAWGUKUAFQSDH-UXBLZVDNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 211.32, ALogP 1.65, HBA 4, HBD 1, PSA 37.28, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2cccc(N=Nc3ccccc3)c2)C1
InChIKey: BVNYRUFTEDYTMK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.47, ALogP 5.03, HBA 4, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: GJXCXKAZYFHUTR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.34, ALogP 3.35, HBA 4, HBD 2, PSA 94.55, QED 0.66
Compound (SMILES): N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: AQHKBYHDRXLQLW-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.43, ALogP 4.61, HBA 3, HBD 4, PSA 89.94, QED 0.32
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCN12
InChIKey: XEAXSXZMJKZJSE-PDGQHHTCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1
InChIKey: JHHVTZUPBAYGDQ-ZHJWVTAZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): COc1ccc(CNc2n[nH]c3ccc(NC(=O)C4CCCC(N)C4)cc23)cc1
InChIKey: DCYKGIAYETYOGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.49, ALogP 3.64, HBA 5, HBD 4, PSA 105.06, QED 0.51
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HFVVKDNXMLNOSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): COc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: SSZCWLNXYVKEKT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.36, ALogP 2.76, HBA 4, HBD 2, PSA 94.55, QED 0.72
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: DIPLSSSKOMYGTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.77, ALogP 3.34, HBA 4, HBD 2, PSA 81.73, QED 0.82
Compound (SMILES): CC(C)OCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: UJDDGCWBOZHHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 352.31
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: XDFLNOUYFMFPGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1Cl
InChIKey: DQPANFAHOIAJEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCC(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: NWEFVYYZGXWFDP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.41, ALogP 4.37, HBA 6, HBD 1, PSA 65.11, QED 0.68
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: GQCDHQYNDPEVLB-VZRZFWOCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.11, ALogP 6.73, HBA 6, HBD 0, PSA 74.08, QED 0.16