lovingscience/chembl-v37-raw-activities huggingface dataset:
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](CS)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](CS)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@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MQACKCNDXFSJOE-DFMMHBQMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3986.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4ccc(F)cc4C)nc3n(C(C)C)c2=O)nc1
InChIKey: JCBCPWWVVFHGLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.57, ALogP 3.68, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: WYIJQVYRDZGFGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.5, ALogP 5.97, HBA 4, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): NC(=O)C(SCc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIKey: QHUUIDWKBSKKNQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 294.38, ALogP 2.87, HBA 4, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: AYHWTHWMLDRSHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.76, ALogP 5.11, HBA 9, HBD 2, PSA 117.43, QED 0.27
Compound (SMILES): CCOC(=O)Nc1cc2c(cc1F)CC1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=S)N1C2
InChIKey: UNBRRZQUTMYFAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) expressed in COS7 cells by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 493.44, ALogP 3.74, HBA 6, HBD 1, PSA 98.56, QED 0.51
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCNCC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: XWOLJZNSTOKHPS-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.88, ALogP 0.97, HBA 8, HBD 2, PSA 96.56, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(-c2ccccc2)n1
InChIKey: QEIAGRQNNBXJJY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.34, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.71
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
InChIKey: FYQLXIVNWHIVQK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.46, ALogP 5.7, HBA 8, HBD 2, PSA 94.08, QED 0.39
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
InChIKey: MXMFWQYXHULLJI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.66, ALogP 5.29, HBA 6, HBD 3, PSA 105.83, QED 0.29
Compound (SMILES): COc1cccc2c1CN(C)[C@@]1(c3ccccc3)CCN(C2)C1
InChIKey: QJJYZCMXIFCEII-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.43, ALogP 3.24, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: QYEGDEFNLHKLPL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.85, ALogP 3.52, HBA 5, HBD 2, PSA 96.36, QED 0.67
Compound (SMILES): C=C(CO)[C@H]1CC[C@H](C)[C@H]2CCC(C(=O)O)=C[C@H]21
InChIKey: JSCXVSJJZJIGJC-KQURDKLPSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.34, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCO)nc2)C1
InChIKey: KPVHQUACMWDXFV-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.45, ALogP 1.35, HBA 5, HBD 2, PSA 85.77, QED 0.81
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(C(F)(F)F)cc2-c2nnn[nH]2)cc1
InChIKey: OARNJYARTYQIJY-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 506.53, ALogP 7.06, HBA 6, HBD 1, PSA 83.73, QED 0.24
Compound (SMILES): CN(Cc1c(-c2cc(Cl)cc(Cl)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: JEFFJUZFKOBANW-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 510.43, ALogP 4.64, HBA 7, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cc(Cl)ccn3)oc12
InChIKey: LNLVIPVJDMJTHL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.89, ALogP 3.34, HBA 7, HBD 2, PSA 100.72, QED 0.64
Compound (SMILES): COCCc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: OPGCTLYHJTWVTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.5, ALogP 5.53, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CCC(=O)O)n[nH]2)cc1
InChIKey: LMMMWACLXDXUMW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL assessed as reduction in GW4064-induced activity incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 272.35, ALogP 3.39, HBA 2, HBD 2, PSA 65.98, QED 0.9
Compound (SMILES): COc1ccc(CN(C(C)=O)c2cc(C)cc(C)c2)cc1
InChIKey: NLUGICIWJUOHTJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.37, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCc1cnc(N)c(C(=O)Nc2ccc3[nH]c(C)cc3c2)c1
InChIKey: CVSSUSIAFAAXTH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.36, ALogP 3.27, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: WLCTTWZCAZCNNW-AXKOFXMCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.58, ALogP 3.88, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(/N=N\c3ccccc3)cc2)S1
InChIKey: BPUOMPSSHWYLDN-HNENSFHCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.37, ALogP 4, HBA 5, HBD 1, PSA 70.89, QED 0.87
Compound (SMILES): O=C(NCC1CCCO1)c1cc(Cc2ccc(Br)cc2)c2cccn2n1
InChIKey: CODDGZLPEQSMHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.3, ALogP 3.6, HBA 4, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): CN(CCN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)Cc1coc2ccccc2c1=O
InChIKey: CGZGREJALKBYGX-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.64, ALogP 4.55, HBA 7, HBD 0, PSA 75.76, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ALEVCELPGHXRDW-UVPBPYPFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2511.97
Compound (SMILES): CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIKey: YVZHKKQVYYSSEE-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.46, ALogP 5.08, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: SHHFCUIERCCSHO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 280.66, ALogP 3.17, HBA 3, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): O=C(O)c1coc2cc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: OGZGFXCIQUYWBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 559.42, ALogP 7.5, HBA 6, HBD 1, PSA 88.94, QED 0.24
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: RTZCOIZFSLQMHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC(F)(F)F)ccc3F)ccc12
InChIKey: RSCCAVRRZAJCLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 484.41, ALogP 5.64, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCN(C2CCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: QKLGYSXKZLVSCF-FPOVZHCZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.56, ALogP 3.19, HBA 7, HBD 2, PSA 113.25, QED 0.49
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(=O)C[C@H]2c1ccc(F)cc1
InChIKey: FRIPBZOYTLTWMD-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.49, ALogP 4.02, HBA 9, HBD 2, PSA 106.85, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C[C@@H](N)[C@H]1O
InChIKey: OLWSNGQWGXTTDT-VXFGIISVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.49, ALogP 3.31, HBA 6, HBD 4, PSA 122.37, QED 0.29
Compound (SMILES): CC1CCN(c2ccnc(NCCc3ccccc3)n2)CC1
InChIKey: FAHPWKWHSCNRBO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.42, ALogP 3.37, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)s1
InChIKey: UFQKEYUIACWHNI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at recombinant human NOD1 expressed in HEK293 cells assessed as inhibition of C12-iE-DAP-induced IL8 release measured after 24 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.53, ALogP 4.26, HBA 6, HBD 1, PSA 81.06, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)cn1
InChIKey: IQEDEOHQNJZHPK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.59, ALogP 3.21, HBA 9, HBD 2, PSA 140.63, QED 0.39
Compound (SMILES): COc1ccccc1COc1cc(-c2cnn(C3CCNCC3)c2)cnc1N
InChIKey: BKWASNYQMHMNCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.46, ALogP 3.04, HBA 7, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: AZKARKNKLVGJTO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.81, ALogP 5.09, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: BGQRCENSNLFTCS-GOSISDBHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.97, ALogP 3.04, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): CCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: XRKUMDDRJUIBDF-YBBYGNOVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.45, ALogP -2.93, HBA 9, HBD 5, PSA 167.58, QED 0.16
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: YVSKTHGTYRNGOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.77, ALogP 2.62, HBA 4, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C#N)cc1
InChIKey: KBFGPURQQWLXNS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.49, ALogP 5.65, HBA 3, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): COc1ccc([N+](=O)[O-])c([C@H]2Oc3ccccc3C(=O)[C@@]2(Br)[N+](=O)[O-])c1
InChIKey: JMLOCURHOKZAIX-HZPDHXFCSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.18, ALogP 3.29, HBA 7, HBD 0, PSA 121.81, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JWTGOKXFMDLOCZ-DJXNDAQLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1183.44
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CC(=O)O)C3CCCCC3)c(=O)[nH]c12
InChIKey: DLUMOHMZOXFGIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 524.55, ALogP 3.88, HBA 6, HBD 5, PSA 151.83, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NC1COC1)C1CCCC1
InChIKey: NLXCZFNPDXVPLX-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.29, ALogP 2.64, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1
InChIKey: FNXJKKUKSKUSPD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 347.35, ALogP 4.39, HBA 4, HBD 3, PSA 74.25, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)C2
InChIKey: VHAGOIOZMNDCRO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.05, ALogP 3.68, HBA 9, HBD 3, PSA 133.75, QED 0.39
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(C#N)c2)C(=O)N1c1ccccc1C
InChIKey: UIUJNTPNZJHWIY-RINAVELBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.47, ALogP 4.46, HBA 5, HBD 1, PSA 76.69, QED 0.8
Compound (SMILES): CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@H]2C1
InChIKey: HBUDLVLRHNAKJG-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as substrate incubated for 60 mins followed by further incubation with substrate and ATP for 120 mins by TR-FRET assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 582.56, ALogP 3.8, HBA 8, HBD 2, PSA 121.75, QED 0.35
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC(c3ccccc3)C2)n1
InChIKey: DKTDKVMGRPTIHB-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.52, ALogP 2.45, HBA 6, HBD 1, PSA 70.59, QED 0.79
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUJQZBBINFCTIV-SDNWHVSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.45, ALogP 3.05, HBA 3, HBD 3, PSA 70.23, QED 0.37
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(C56CC(C#N)(C5)C6)c4)cc3Cl)CC2)COC1
InChIKey: WWHZEPRJALPQQT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 < 0.625 nM (pChEMBL 9.204000473022461)
Descriptors: MW 462.99, ALogP 4.25, HBA 7, HBD 0, PSA 71.9, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2ccccc2)CS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1
InChIKey: SBQYSIFCRNPJJQ-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.57, ALogP 1.56, HBA 6, HBD 1, PSA 106.4, QED 0.65
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: CNOMOPIYTRRYGU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 4932.8 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.44, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Br)c1
InChIKey: AGRGCGARWGXBGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 570.42, ALogP 3.3, HBA 9, HBD 1, PSA 102.48, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: ISWYZMBRVMXXND-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.76, ALogP 4.55, HBA 6, HBD 3, PSA 124.68, QED 0.43
Compound (SMILES): Cc1cccc(Cc2cc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: XJLXECGBLJBFCA-RVWIWJKTSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.48, ALogP 5.1, HBA 3, HBD 1, PSA 51.46, QED 0.67
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc([S+]([O-])CCO)ccc43)ncn2)CC1
InChIKey: LJHJMKUTVMICTB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.65, ALogP 3.38, HBA 8, HBD 1, PSA 101.85, QED 0.59
Compound (SMILES): COc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
InChIKey: OPXSSUTZDNRXFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 555.66, ALogP 6.65, HBA 8, HBD 2, PSA 119.24, QED 0.22
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3cccc4ccccc34)nc2n1
InChIKey: JZZHBGHMCIWGSE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.5, ALogP 5.76, HBA 6, HBD 1, PSA 55.11, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RYLWUJYKKSBOAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 420.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.45, ALogP 1.18, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3c(c2)CCCC3)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IVPDVUZMKUWGBS-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.76, ALogP 7.28, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CN(C)c1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: SXYZAXOHZJFQTP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 205.22, ALogP 1.1, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIKey: CVBHWEJEEHUROW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.73
Compound (SMILES): C[C@@H](C(=O)NC1CCCCC1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KELMVNINESROPO-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.52, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NCC4CCCO4)nn4cccc34)cc2)cn1
InChIKey: LLICFFAFAQXLCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.5, ALogP 3.23, HBA 6, HBD 1, PSA 73.45, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XLWXXLWVIVEYCT-YNAZAZDCSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 819.87, ALogP -3.73, HBA 12, HBD 15, PSA 407.36, QED 0.02
Compound (SMILES): NC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: IRRJZAVFRDACKO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.45, ALogP 2.46, HBA 4, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: CPMCCFZWBCZGOZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.44, ALogP 3, HBA 6, HBD 2, PSA 95.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N(C)CCN(C)c1ccccc1OC
InChIKey: XJKBFLDXMGKJGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.51, ALogP 4, HBA 7, HBD 0, PSA 64.13, QED 0.48
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RVAGTSXRUDWALM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCOCC4)CC3)nc12
InChIKey: NQBPRPFGIBBYCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.46, ALogP 2.83, HBA 9, HBD 0, PSA 101.25, QED 0.55
Compound (SMILES): COc1cc(/C=C/C=C2\CCC=CC2=O)ccc1O
InChIKey: KZGRWUVRERGUHA-XLLULMRDSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.3, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: KODLAJVZSKZXCU-PMERELPUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of N-terminal GST tagged full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 784.88, ALogP 2.77, HBA 15, HBD 1, PSA 192.92, QED 0.09
Compound (SMILES): O=C(Nc1cc2oc(N3CCOCC3)nc2nc1N1CCCCC1)c1cccc(N2CC[C@H](O)C2)n1
InChIKey: VPBDUXQIWYXZIW-KRWDZBQOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.57, ALogP 2.27, HBA 10, HBD 2, PSA 120.09, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccccc1[C@@H](CCc1ccc(OC)c(OC)c1)OC(=O)[C@@H]1CCCCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ZIYCVIRVCHVKKK-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 646.74, ALogP 5.77, HBA 9, HBD 1, PSA 121.86, QED 0.17
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: LAMOBIKYMUWBQW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: OIZGGNJJLMUGKL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic receptor M4 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): ClCCN(CCCl)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: SITMVKQBDIREKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 8 mins in presence of ATP by colorimetric analysis
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.17, ALogP 5.42, HBA 4, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCC(Nc5ccccc5)CC4)c3c2)cc1
InChIKey: NQSYNOBJGHEEQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 553.54, ALogP 8.95, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(C(F)(F)F)cc1
InChIKey: QZPUQDCREFCVGI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.52, ALogP 5.76, HBA 9, HBD 1, PSA 137.46, QED 0.09
Compound (SMILES): CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC
InChIKey: ICEXLMACENYGPP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.66, ALogP 5.18, HBA 4, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VUOYAALVGSMUHC-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Affinity On-target Cellular interaction (Citrate uptake inhibition assay (HepG2 cells expressing endogenous SLC13A5)) EUB0000282b SLC13A5
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.34, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)CNc2nnn[nH]2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: OSZKGQQFUQVOTH-YPXOKZSOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 583.82, ALogP 6.13, HBA 8, HBD 2, PSA 119.09, QED 0.4
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(-c3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MKQBBKVKYIFHPM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 4.5, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cc1cc(COC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c(OCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(COC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIKey: KHPLSLRVLPZQKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 1 min in presence of H2O2 by Ellman's method
Measurement: IC50 = 80.02 nM (pChEMBL 7.099999904632568)
Descriptors: MW 867.94
Compound (SMILES): O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1
InChIKey: FFEPTZHWLQHZBI-LJQANCHMSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.93, ALogP 5.3, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIKey: HZXXWNOXDLYSFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 45510 nM (pChEMBL 4.340000152587891)
Descriptors: MW 438.47, ALogP 2.67, HBA 8, HBD 3, PSA 140.56, QED 0.43
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: CMVRNJIMNIKIAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIKey: ZDDXQIUMQYDLCQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 459.4, ALogP 3.92, HBA 6, HBD 0, PSA 81.1, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN2CCNCC2)c1
InChIKey: RKYVGXQKWIRHCB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 3.18, HBA 7, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: GAUHIUYXWQWOIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.95, ALogP 5.12, HBA 7, HBD 2, PSA 115.21, QED 0.34
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: NTGMQHUFEXIWGM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 2.33, HBA 7, HBD 2, PSA 117.06, QED 0.65