lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cccc(-c2cc3ccccc3o2)c1
InChIKey: UXDUUIXWNPPZHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 4.86, HBA 1, HBD 0, PSA 13.14, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(n2cnc3ccccc32)C1
InChIKey: TUWIAXBXINXZKQ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.39, ALogP 2.01, HBA 6, HBD 0, PSA 73.66, QED 0.72
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1CC(C)C
InChIKey: MUPIWPQXMROIJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.54, ALogP 5.08, HBA 3, HBD 0, PSA 17.4, QED 0.72
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: XMSJPERDQJYCPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.32, ALogP 3.87, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Fc1ccc2c(C3CCN(CCN4CCCC4)CC3)noc2c1
InChIKey: VEWFPIVRMZCDAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.41, ALogP 3.24, HBA 4, HBD 0, PSA 32.51, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: YLBPBJMZNRFCNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 450.67, ALogP 6.02, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(O)c([N+](=O)[O-])c1
InChIKey: HCPYHOLWPIUIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.28, ALogP 2.29, HBA 6, HBD 4, PSA 164.66, QED 0.14
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1)N1CCC(c2ccnc(C(F)(F)F)n2)CC1
InChIKey: ITQJTRKSLAHJAK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 6675 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.5, ALogP 3.31, HBA 8, HBD 1, PSA 118.04, QED 0.52
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1)S(C)(=O)=O
InChIKey: LLNYDHFPFUVZQK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 574.49, ALogP 3.45, HBA 8, HBD 0, PSA 104.01, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VSQVTKBFLLVHMU-FRBREJNYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4064.54
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RSCDXFNMGRWMJK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.44, ALogP 6.19, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4ccc(Cl)cc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: XWCYRXFAEIUJMO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.9, ALogP 5.78, HBA 6, HBD 2, PSA 75.62, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: ZKFOPNLIHMQTMV-ZVWUODORSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.53, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: BNOPLGZBEMRHAD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 669.73, ALogP 7.32, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: XCTNHFBMYIPRDU-VJXHGUGDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.08, ALogP 3.1, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ncc(-n3ccnc3)cc2Cl)cc1
InChIKey: HJYRDXSTWFCIIY-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 299.72, ALogP 3.29, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: BHLHCOHMQNAMGW-RRFVUZEHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 525.73, ALogP 5.47, HBA 7, HBD 3, PSA 84.87, QED 0.28
Compound (SMILES): CCC(CC)OC1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-IAMFDIQRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIKey: QFKIZAYSXMBONY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 332.82, ALogP 2.69, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn12
InChIKey: PIJWJUDLEGVDMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 448.84, ALogP 3.49, HBA 6, HBD 1, PSA 93.43, QED 0.48
Compound (SMILES): O=c1ccc2ccc(OCCCCCCCCn3cncn3)cc2o1
InChIKey: VYXDHEPDKZIZFZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.41, ALogP 3.8, HBA 6, HBD 0, PSA 70.15, QED 0.41
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(Cl)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: CAGCKSBMCARSML-KKSFZXQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.93, ALogP 3.33, HBA 6, HBD 2, PSA 85.21, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: GIPPDLNSVWNBFD-DABQQGSNSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 344.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 3423.03
Compound (SMILES): Cc1ccc(C(=O)n2nc(C)c(Cl)c2C)cc1
InChIKey: ULZAONCGOGTMJN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccnc(O)c4)ccc3n2)CC1
InChIKey: RSRTUCHQDYIFPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 518.07, ALogP 4.35, HBA 8, HBD 2, PSA 80.65, QED 0.36
Compound (SMILES): CCN(CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccccc1
InChIKey: KTCOPQMALXFHDD-BSYVCWPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 43340 nM (pChEMBL 4.360000133514404)
Descriptors: MW 427.54, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.31
Compound (SMILES): O=C1CSC(=S)N1c1ccc(C(F)(F)F)cc1
InChIKey: AJEXEUDSGYIZHZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.29, ALogP 3.07, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZYDVUURTRBWPIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 596.11, ALogP 6.04, HBA 7, HBD 2, PSA 115.73, QED 0.26
Compound (SMILES): CC1CC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)C1
InChIKey: MLVCKDYTDXPHKG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.52, ALogP 3.22, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN=C3CCCCCC3)ccc2c1
InChIKey: QNNACOLQONIBRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 338.45, ALogP 4.78, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(CCOc2ccnc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)c2)c1Cl
InChIKey: MYNZITIDEIUHPY-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.49, ALogP 5.47, HBA 7, HBD 2, PSA 84.95, QED 0.36
Compound (SMILES): Fc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: JIJUDABPAABLQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): C/C(=C/c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(C)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChIKey: FIXIQTGLJCQVQX-QVVXZFGHSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1282.36
Compound (SMILES): CN(C#N)C1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: UOTFZVILXPGQOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.34, ALogP 3.03, HBA 4, HBD 1, PSA 68.6, QED 0.58
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)NC2CCCCC2)CC12CC2
InChIKey: ZBOAMZJNYRMYAY-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.49, ALogP 2.9, HBA 4, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): CC(C)COc1ncc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: LAGKKGKWRZUUSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.92, ALogP 3.01, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): N#Cc1nc(C(N)=O)c(Nc2cccc(Br)c2)nc1NC[C@H]1CC[C@H](N)CC1
InChIKey: NWTNCIHEOYHJQV-AULYBMBSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.34, ALogP 2.88, HBA 7, HBD 4, PSA 142.74, QED 0.54
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
InChIKey: PDRHOJIVDMXSPA-UWOJMYESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 911.85, ALogP 4.85, HBA 16, HBD 6, PSA 234.26, QED 0.02
Compound (SMILES): O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: WVHONNNGSVFFBN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 473.97, ALogP 3.68, HBA 7, HBD 0, PSA 79.52, QED 0.44
Compound (SMILES): Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O
InChIKey: LCLRACQFTGWEPR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 237.26, ALogP 2.17, HBA 3, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)nc1
InChIKey: SXIFQFIIJFVVIJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by mammalian one hybrid assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.86, ALogP 6.56, HBA 7, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2cncnc21
InChIKey: KLJZPRCHKXJNKU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.44, ALogP 4.67, HBA 5, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3s2)CC1
InChIKey: MUNZZVQVCLIKIP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.75, ALogP 5.89, HBA 6, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(c2n[nH]c3ncccc23)C1
InChIKey: UWFOIQBKHBCUTI-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.38, ALogP 1.47, HBA 6, HBD 1, PSA 97.41, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3[N+](=O)[O-])cc1)CC2
InChIKey: UZKRAZSCEWAHFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VHJMSJJKVRIIBP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.39, ALogP 3.15, HBA 9, HBD 3, PSA 132.53, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccc(F)cc4)SC3)cc2[nH]1
InChIKey: QVWSRWOJOXMAJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 355.4, ALogP 2.59, HBA 5, HBD 3, PSA 85.4, QED 0.68
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2)C1
InChIKey: IAQWSGZBPYWGLX-YFQBHWBUSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1810.71
Compound (SMILES): Cc1cc(=O)n(C(=O)c2ccc(N)cc2)[nH]1
InChIKey: LKCGDUPROIAFBC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 217.23, ALogP 0.76, HBA 4, HBD 2, PSA 80.88, QED 0.69
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(OCCN(C)C)cc2=O)CC1)c1ccccc1
InChIKey: RBRREEMWQUOJRG-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.56, ALogP 1.73, HBA 7, HBD 1, PSA 87.9, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: OZHHPGUIBLNCOB-LJWWSQQRSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 606.68, ALogP 3.56, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HYMXBMWDWOYMQW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 87490 nM (pChEMBL 4.059999942779541)
Descriptors: MW 427.51, ALogP 2.16, HBA 8, HBD 1, PSA 100.15, QED 0.65
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)nc1NCC1CCNCC1
InChIKey: QKPCQVWSOBWWFR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 387.29, ALogP 3.27, HBA 6, HBD 3, PSA 85.66, QED 0.73
Compound (SMILES): C[C@@H](Nc1nc(NCc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IUYXTIDKXVUWDD-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 4.77, HBA 6, HBD 2, PSA 75.62, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(F)c2)c1
InChIKey: FISNSBBQGXNIJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)NS(=O)(=O)c2ccccc21
InChIKey: XKLAYNGVWNTEEH-LCYFTJDESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.22, ALogP 2.96, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4Cl)c(N)oc23)ccn1
InChIKey: MPFLMYUYSTYXND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.81, ALogP 5.18, HBA 5, HBD 2, PSA 76.97, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccncc2)c1
InChIKey: ONEZLZXKPNGPFV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccccn3)cn2)c1
InChIKey: UTPBRCSMWYKMEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3cccc(F)c3)o2)n1
InChIKey: ZWQCSCBXLNWCOG-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 measured after 30 mins
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.29, ALogP 3.59, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=S(=O)(CCC(F)(F)F)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: BDTVRRDTCOIGMT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.51, ALogP 4.53, HBA 5, HBD 1, PSA 75.68, QED 0.38
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)c(=O)n3C)cc1
InChIKey: HVIOREYDAKXEQU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.44, ALogP 3.43, HBA 7, HBD 1, PSA 91.56, QED 0.47
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](SC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: XJCJPNYCJVFSFG-FXADBDOVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 930.25, ALogP 6.9, HBA 13, HBD 3, PSA 186.2, QED 0.14
Compound (SMILES): CCCC(=O)n1nc(C)c(-c2ccc(Cl)c(Cl)c2)c1N
InChIKey: BGEUJMUVYREEGC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.2, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CCCC1
InChIKey: GWLVSWXZAOTAPU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 400.54, ALogP 3.61, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: AEAYBHHFDIQTDD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 493.53, ALogP 4.64, HBA 4, HBD 0, PSA 53.51, QED 0.47
Compound (SMILES): O=C(OCC(F)(F)F)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIKey: RCAODUCAIOXMTA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.62, ALogP 5.72, HBA 6, HBD 0, PSA 85.8, QED 0.37
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1
InChIKey: AQWAMSQUPMXIIA-JLGVQSOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 870.86
Compound (SMILES): CC1(C)C(=O)N(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: MUFRTWYWMRJUEV-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.51, ALogP 2.89, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(F)ccc2OCc2ccccn2)cc1
InChIKey: ZPTOEUQFWOYVMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.34, ALogP 4.48, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): COCCNC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: LZUYIENMPAYDFE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 454.89, ALogP 4.99, HBA 6, HBD 3, PSA 102.41, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YAAHWOVCENZSRE-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 4064.54
Compound (SMILES): COc1ccc(OC)c(Nc2cc(Nc3ccc(F)cc3)ncn2)c1
InChIKey: LFSVOMOBKPCKHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.36, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): Cc1cc(=O)c(O)c(Cc2ccc(F)cc2)o1
InChIKey: ARFRIBFSOYSGSS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.23, ALogP 2.38, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: JBXARHHICSUOJG-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.51, ALogP 3.6, HBA 6, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(Cl)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: KYOJXQKZYJQUBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.28, ALogP 5.82, HBA 5, HBD 1, PSA 63.84, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ccnc4ccccc34)nc21
InChIKey: ASURLKQZKJUQMG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.33, ALogP 3.4, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: FYMBUHPEJWCUOT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.4, ALogP 6.47, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: BEBHONXRONOFAY-URPMWVTJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.24, ALogP -2.07, HBA 10, HBD 6, PSA 213.13, QED 0.2
Compound (SMILES): Cc1cccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c1
InChIKey: IUSJGJBHKZUGCZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.52, ALogP 3.93, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cc(S(F)(F)(F)(F)F)ccc2Oc2ccccc2)c1
InChIKey: BXGKNNGCQQJTOK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.5, ALogP 6.47, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): CC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: FWXSIDOZNKTNTP-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.41, ALogP 2.04, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3cccc([N+](=O)[O-])c3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: TTYJRLAFJKGWNB-LYKUQKHPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1035.28
Compound (SMILES): COc1ccc(C(=O)CCN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: BXQBLOWFRCUADP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIKey: IDNJKMAZNUUVIO-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.54, ALogP 4.74, HBA 7, HBD 2, PSA 78.33, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)ccc1C
InChIKey: NBPITMNATCCMHH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O=S1(=O)CCCN1C[C@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: KBUAONWROSSDRE-AWEZNQCLSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 344.44, ALogP 2.19, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc1C(F)(F)F
InChIKey: HSXIPZDTFGIFKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 576.54, ALogP 6.82, HBA 3, HBD 1, PSA 60.85, QED 0.27
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@@H]2C1(C)C
InChIKey: HDAVJCMVYUQZRW-BHNQRHOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 3026 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.53, ALogP 3.85, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): O=C(O)c1ccc(Cl)s1
InChIKey: QZLSBOVWPHXCLT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 162.6, ALogP 2.1, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1c(F)cccc1OCC1CC1
InChIKey: ZBFLZYQTWARVNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.38, ALogP 3.78, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): CCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O
InChIKey: ANOGWUSBQLZOFZ-OXJNMPFZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.41, ALogP 5.46, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
InChIKey: KTDBKCRZBFSZBP-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.59, ALogP 5.91, HBA 3, HBD 0, PSA 27.69, QED 0.23
Compound (SMILES): C=C(Cn1nnc(-c2ccccc2)n1)C(=O)N1CCCCC1
InChIKey: PJNKJQXMFCDBAS-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.36, ALogP 1.91, HBA 5, HBD 0, PSA 63.91, QED 0.81