lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1CCS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O
InChIKey: GHSLOUYTJZIIRU-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 8749.8 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1222.43
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(O)c2ncccc12
InChIKey: JWUUUTIHMPTMTA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.37, ALogP 2.77, HBA 4, HBD 1, PSA 70.5, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: CITXKWUJEIHJAG-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1051.35
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)CC(C)C)cc1
InChIKey: OCXWNEGUIAMSKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.45, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1
InChIKey: XKOPGBCNNWEXQU-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.58, ALogP 2.62, HBA 6, HBD 1, PSA 95.5, QED 0.6
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FPLNXKZEBMVXOZ-HSNHEXMOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.75, ALogP 4.33, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JNRQCXGELOTCAJ-WSDLNYQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 480.53, ALogP 4.69, HBA 10, HBD 2, PSA 135.55, QED 0.15
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C1C(=O)c2c(-c3ccccc3)cn(S(=O)(=O)c3ccccc3)c2C2=C1C1C=CC2CC1
InChIKey: KDMWFCFRGLFGTK-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 441.51, ALogP 4.51, HBA 5, HBD 0, PSA 73.21, QED 0.44
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c(C)nc2cc1OC
InChIKey: PFIYEJKRYRGLHC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-RAF using MEK1 as substrate in presence of [33P]ATP by Hotspot assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.37, ALogP 7.3, HBA 5, HBD 2, PSA 81.71, QED 0.29
Compound (SMILES): CN1CCN(CCc2cn(S(=O)(=O)c3cccc(Br)c3)c3ccc(Br)cc23)CC1.Cl.Cl
InChIKey: OEOIMCZWKKSINU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 541.31, ALogP 4.19, HBA 5, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): C(=C1\c2ccccc2-c2c1ccc1ccccc21)\c1cc2c3c(cccc3c1)-c1ccccc1-2
InChIKey: KBGHTAZKYDRVMS-ZCTHSVRISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.53, ALogP 9.21, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): O=C(NCc1n[nH]c(=O)c2ccccc12)c1cccc(Cl)c1
InChIKey: YLZLGSZQDOAPDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 47280 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.74, ALogP 2.51, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZFLBBXPMYWUWNU-XFKJAIHHSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 775.98, ALogP 5.31, HBA 8, HBD 6, PSA 188.39, QED 0.03
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1
InChIKey: PBZNVOPQXYXTPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.73, ALogP 3.92, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): C=CCc1cc(OC)c(O[C@H](C)[C@@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-IVZQSRNASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): C[C@@H]1CN(CCCCc2ccccc2)CCCN1Cc1ccccc1
InChIKey: ZRAMBHMSKOXJSM-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2c(NC(=O)c3cccc(-c4ccccn4)c3)cccc2C(F)(F)F)C[C@H](C)O1
InChIKey: KHTDNEVIFXQOKO-CALCHBBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.48, ALogP 5.63, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2F)CC1
InChIKey: ZMXNWFRGUZJFLG-SAIUNTKASA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 593.68, ALogP 6.26, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3OC)ccc2n(C)c1=O
InChIKey: XYSAFIGWCJFZPU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.46, ALogP 2.78, HBA 6, HBD 1, PSA 101.19, QED 0.71
Compound (SMILES): O=c1c(C2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1Cc1ccc(F)cc1
InChIKey: ZJHUDWNYBZVQFU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5 beta1 integrin (unknown origin) by cell migration assay
Measurement: IC50 = 15520 nM (pChEMBL 4.809999942779541)
Descriptors: MW 422.49, ALogP 3.52, HBA 5, HBD 4, PSA 85.84, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: MYOSQRYXSXMDDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CSc1nc(N2CCCCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: WCTJLMVSZAACPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 356.47, ALogP 4.33, HBA 5, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(N(C)C)c2)CC[C@]314.Cl
InChIKey: UYXFUCBNLVLJIS-FGLNQNAQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 619.74, ALogP 3.44, HBA 8, HBD 1, PSA 112.76, QED 0.4
Compound (SMILES): CC(C)Cc1nn(C)c2ncnc(N3Cc4ccccc4C3)c12
InChIKey: QDLHVJUUWADJLS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.4, ALogP 3.08, HBA 5, HBD 0, PSA 46.84, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)c1
InChIKey: XRJNUQHGIRWPFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.45, ALogP 2.88, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(-c3ccccc3)c2)c1
InChIKey: MWZVWOFYGZBIGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.89, ALogP 7.32, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1
InChIKey: DBCMYCSOMJQUIU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.3, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@](C)(O)[C@](C)(O)C(=O)O1
InChIKey: KHZWNIFOVRAADX-INIVLATKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.65, ALogP 3.35, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Nc3ccccc3)c12
InChIKey: SFLIKVUJCXDBHG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.26, ALogP 2.16, HBA 5, HBD 3, PSA 103.41, QED 0.65
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(Cl)c3)cc2O)n1
InChIKey: UHTFVECRVAXGGL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.75, ALogP 3.05, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CCCc1cc2c(=O)[nH]c(-c3ccc(O)cc3)nc2s1
InChIKey: HJADADKAVZTDTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.36, ALogP 3.31, HBA 4, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: ZLIUPNSKFCEFMJ-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 727.08, ALogP 7.62, HBA 5, HBD 2, PSA 97.27, QED 0.15
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(C3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ITQCGVCOZPZMSI-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 599.74, ALogP 9.2, HBA 3, HBD 1, PSA 45.23, QED 0.23
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1cc(NC(=O)C3CC3)ncn1)c2=O
InChIKey: RLDAVKBTPHGEED-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 428.88, ALogP 2.74, HBA 7, HBD 3, PSA 118.01, QED 0.69
Compound (SMILES): COc1cc(-c2ccnc(NC(C)=O)c2)ccc1OC[C@@H](N)CC(C)C
InChIKey: DKKCUFUUVDZUCP-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluoresceinated peptide (5 -FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP incubated for 3 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.45, ALogP 3.47, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2ccc(Cl)c(Cl)c2)s1
InChIKey: XEOMMTDMEYJPOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 18020 nM (pChEMBL 4.739999771118164)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: QOYZOQGTMJEGPV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.25, ALogP 3.2, HBA 3, HBD 2, PSA 58.14, QED 0.91
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3)ccc2-c2[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: KWGRFWLONFKHFS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.48, ALogP 5.51, HBA 4, HBD 1, PSA 85.49, QED 0.41
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(Cl)cc3)nc(CO)c2c(=O)[nH]1
InChIKey: CRZDNDCZBSSJKK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 384.83, ALogP 2.25, HBA 7, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccncc3F)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: HFVLIWAFGJUEET-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 640.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.87, ALogP 6.1, HBA 3, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: DLSDMIFQSZNKOD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.41, ALogP 3.45, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: SZLRYNWIWOWVSN-OOKBQVIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 359.44, ALogP 2.08, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CC(=O)OC(C)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: CJXCRADCCGMMQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.26, ALogP 4.53, HBA 8, HBD 0, PSA 95.22, QED 0.42
Compound (SMILES): Nc1nc(N[C@H]2CC[C@H](O)CC2)c2cc[nH]c2n1
InChIKey: DWBHHTHUCSJKQZ-ZKCHVHJHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.3, ALogP 1.26, HBA 5, HBD 4, PSA 99.85, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: XDGLTKCZVMIDJQ-GVLFOTCRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells harboring mCerulean and mCitrine fused Epac protein assessed as increase in cAMP level up to 30 mins by fluorescence assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3852.62
Compound (SMILES): O=S(=O)(c1cc(C(=S)Nc2ccc(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: GNWJALZHGZGSKH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.35, ALogP 4.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: DZWQEMSZOBTNNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.57, ALogP 4.73, HBA 7, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3cccs3)c(C#N)c3n2CCC3)cc1
InChIKey: KBPSBAPMLMRGTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.47, ALogP 4.68, HBA 5, HBD 1, PSA 70.18, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ZYEHBONEFWSELV-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.78, ALogP 2.69, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2
InChIKey: VNTUKPYPJVHFHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 5.56, HBA 2, HBD 2, PSA 50.04, QED 0.44
Compound (SMILES): Cc1ccc2c(=O)nc(N3CCOCC3)oc2c1-c1cccc2c1sc1ccccc12
InChIKey: VPYRSXPDUGEZKG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human HeLa nuclear extracts incubated for 40 mins using calf thymus DNA and fluoroscein-p53[Ser15]-peptide by Lanthascreen time resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.51, ALogP 5.37, HBA 6, HBD 0, PSA 55.57, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: WYVGERUFLACWQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 502.46, ALogP 3.87, HBA 5, HBD 2, PSA 101.73, QED 0.32
Compound (SMILES): CC(C)C/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: UCXOFWMSZIFPGX-DQSJHHFOSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.58, ALogP 6.34, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Cc1ccc(ON2C(=O)[C@@H](NC(=O)OCCCCC3CCCCC3)[C@@H]2C)cc1
InChIKey: VHODITWBWRFEID-PXNSSMCTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.51, ALogP 4.36, HBA 4, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): S=C(SSC(=S)N1CCOC(COc2cccc3ccccc23)C1)N1CCOC(COc2cccc3ccccc23)C1
InChIKey: ZKJMGWRPIJJXKS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 636.89, ALogP 6.8, HBA 8, HBD 0, PSA 43.4, QED 0.17
Compound (SMILES): Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: JDQKPDYNHSJYNR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.36, ALogP 4.19, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): N=C1N[C@H]2c3c([nH]c(Br)c3Br)C(=O)C3CCC[C@@]32N1
InChIKey: QCTMVVYAIZQRDR-MFXQDNRTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.06, ALogP 2.44, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1C
InChIKey: VTPUYBWAGHBNAF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 427.4, ALogP 4.74, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: UJLKLUQGBGSJOO-OWOJBTEDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.41, ALogP 6.23, HBA 3, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(NCCc1ccccn1)n1c(-c2cccs2)cc2ccccc21
InChIKey: WDNYTEIRGJADIJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 80270 nM (pChEMBL 4.090000152587891)
Descriptors: MW 347.44, ALogP 4.57, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: OQKWYTNVASNVLC-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.99, ALogP 4.73, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2c(O)ccc3ccccc23)cc1
InChIKey: WCNIWGFMRGXAEJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.46, ALogP 4.64, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCN(CC)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIKey: VQXPXACZYQCFGL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.91, ALogP 4.44, HBA 6, HBD 1, PSA 71.25, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/Cn3cccc(c3=O)C(=O)N2)CC1
InChIKey: CCXJCTFWPYNFQK-KROLTMCQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.9, ALogP 1.96, HBA 6, HBD 2, PSA 113.22, QED 0.68
Compound (SMILES): CNC(=O)c1c[nH]c2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: PMTIZFJVBGFTFB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.47, ALogP 4.34, HBA 5, HBD 2, PSA 78.84, QED 0.5
Compound (SMILES): CN1C(=O)C2c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CCN2C1=O
InChIKey: CYETZOGOURJTFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.4
Compound (SMILES): CCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: HYYKTJKKYLOCRT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.47, ALogP 4.65, HBA 4, HBD 1, PSA 64.35, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)c(O)c1
InChIKey: RVPZIFRDEMZWHX-UDWIEESQSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.39, ALogP 2.38, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNCC1CCOCC1
InChIKey: HJXPGNYZSGLODV-WDYNHAJCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.74, ALogP 4.91, HBA 5, HBD 2, PSA 49.42, QED 0.5
Compound (SMILES): CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)C2Nc1cccc(C(N)=O)c1
InChIKey: SVGMJSOPWWAAQA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.6, ALogP 4.48, HBA 5, HBD 4, PSA 122.55, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: PJQQHDMMDOTPEL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.78, ALogP 5.9, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3cccc(Br)c3)c(N)c2c1C
InChIKey: PROBHYQJQDBSLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): CCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OCC)c1)O2
InChIKey: XTUZRMCFFDJVLS-NDENLUEZSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.4, ALogP 4.59, HBA 5, HBD 1, PSA 64.99, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1
InChIKey: BDGKKHWJYBQRIE-HHHXNRCGSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Binding affinity to full-length human recombinant His6-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) by surface plasmon resonance assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 588.89, ALogP 5.81, HBA 5, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): Cn1c(N2CCNC(c3ccccc3Cl)C2)nc(-c2ccncn2)cc1=O
InChIKey: KVRJKGWDFPCQNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.86, ALogP 2.04, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): O=C(O)CCC1CCN(C2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FQVTUNMWQVFKRK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.55, ALogP 5.19, HBA 5, HBD 2, PSA 85.35, QED 0.48
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Br)ccc1OCc1ccc(F)c(F)c1
InChIKey: AEDRMOJVXSDLTA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.23, ALogP 4.95, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
InChIKey: OPOUNZJNICSZOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.54, ALogP 3.64, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIKey: AARGZKBSIZRPJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.46, ALogP 3.12, HBA 6, HBD 2, PSA 112.17, QED 0.55
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JPLNIJMXUROBDC-ZMBMFLPCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 628.79, ALogP 5.78, HBA 6, HBD 2, PSA 127, QED 0.35
Compound (SMILES): COc1ccc2ccc(CCNC(C)=O)cc2n1
InChIKey: OSQYQPIYGUJVKI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cn1c(C#N)cc(Br)c1-c1ccc(O)cc1
InChIKey: DJBFQNGXQMAWCW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 277.12, ALogP 3.03, HBA 3, HBD 1, PSA 48.95, QED 0.87
Compound (SMILES): CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCC2
InChIKey: MDBPMMYRLOSCHP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.41, ALogP 3.76, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: PRYICAVDSVRANS-VDZSZVPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.51, ALogP 2.36, HBA 7, HBD 1, PSA 93.17, QED 0.66
Compound (SMILES): CN1C(=O)Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIKey: VLUNDCWIZVPHIH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 497.55, ALogP 5.08, HBA 5, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): C1=C(c2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)CCNC1
InChIKey: PWBDDGJWWXNDJC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 403.53, ALogP 4.74, HBA 5, HBD 1, PSA 50.53, QED 0.58
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1
InChIKey: VVLZMZLPHWSQJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.57, ALogP 5.14, HBA 8, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: IXXFFNLFAIHVPM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.46, ALogP 3.55, HBA 7, HBD 2, PSA 93.96, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: QVFMMHOEVIUUSW-YYZDLUAOSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1140.38
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: AZRYOEWXLQRGAP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.5, ALogP 3.27, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: SEYPQAFEPPFVGA-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 413.5, ALogP 2.77, HBA 6, HBD 2, PSA 91.64, QED 0.37