lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cc(F)ccc3C(F)(F)F)C2)n1
InChIKey: IZWAXBPHHZXSIV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: JZMNQBKKASLAPY-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CC4)C(=O)[C@@H]23)cc1
InChIKey: DMKHHMHFPPPYBQ-GUDVDZBRSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 3367 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.42, ALogP 2.65, HBA 5, HBD 0, PSA 80.75, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1
InChIKey: ZAOLLRVIWFMSMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 372.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.29, ALogP 4.04, HBA 5, HBD 1, PSA 90.87, QED 0.51
Compound (SMILES): CCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: STHYVJPMYDZLQB-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 = 512.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 599.76, ALogP 4.81, HBA 9, HBD 4, PSA 130.16, QED 0.16
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2noc(-c3ccc(OC)c(-c4ccc(O)cc4)c3)n2)cc1.Cl
InChIKey: FDHCEYZPGFGLIZ-FTBISJDPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.5, ALogP 4.22, HBA 8, HBD 2, PSA 120.7, QED 0.38
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4ccc(Br)cc4)CC3)cc2)cnn1-c1ccccc1
InChIKey: CTPKHXBANMVFHD-UMSFTDKQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 726.72, ALogP 5.95, HBA 7, HBD 3, PSA 125.59, QED 0.18
Compound (SMILES): CCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12
InChIKey: MMHPRLLDCIBZPL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 314.31, ALogP 0.53, HBA 8, HBD 4, PSA 138.66, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-NHMULKRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1119.34
Compound (SMILES): CCCCCCCN(C(=O)c1noc(C)c1[N+](=O)[O-])c1cccc(C)c1
InChIKey: DCNKDQOZMJFEQN-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.43, ALogP 4.82, HBA 5, HBD 0, PSA 89.48, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)c(F)c1
InChIKey: HELGSSFASABHGK-FPYGCLRLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.32, ALogP 3.59, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): N#Cc1ccc(F)c(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: IGMRVJXDSISPAS-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.3, ALogP 3.08, HBA 5, HBD 2, PSA 105.21, QED 0.67
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DRSWGBFQOKWVBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 651.46, ALogP 3.59, HBA 9, HBD 2, PSA 167.29, QED 0.1
Compound (SMILES): Cn1c(COc2ccccc2)nc2ccc(Oc3cccc(C(C)(C)C)c3)cc21
InChIKey: YFZDWNPGURLUKR-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 6.24, HBA 4, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): O=c1c2ccncc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: CRBAQEJPOKUWAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 27780 nM (pChEMBL 4.559999942779541)
Descriptors: MW 323.38, ALogP 2.34, HBA 6, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cc2[nH]1
InChIKey: VGEWTMPRFCNVJT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.51, ALogP 5.5, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CC2COCCN2)c1
InChIKey: XZHSBLYPWZIMLY-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.59, ALogP 3.19, HBA 8, HBD 2, PSA 92.51, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CC(C)OCC2CCO)cn2nc(NCc3cccc(Cl)c3)nc12
InChIKey: CIUCVTROLFKCNX-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.93, ALogP 2.62, HBA 8, HBD 2, PSA 101.22, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: NZEDUMZNXNTAEC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.35, ALogP 6.47, HBA 4, HBD 0, PSA 46.38, QED 0.32
Compound (SMILES): CC(=O)N1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: XQBOHYVAELTLMU-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 306.41, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): OC1(C#Cc2ccc3nccc(-c4cn[nH]c4)c3c2)CCCCC1
InChIKey: VQJFNXWDASPQMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.39, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: UXTIQTCPQUYEFM-KNDPKJHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incubated for 15 mins prior to DAMGO addition and measured for 90 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1197.48
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIKey: WZEVFJPWWRPRRO-WFXMLNOXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JZQYZQOGVYSKNL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.4, ALogP 2.86, HBA 7, HBD 2, PSA 115.79, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(CO)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: AIECZQRHAPMGJO-QHCPKHFHSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.62, ALogP 3.74, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: NPWXJSRCBGCPFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.53, ALogP 6.34, HBA 6, HBD 1, PSA 86.06, QED 0.37
Compound (SMILES): O=CN(O)CCn1ccc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ncc21
InChIKey: RKNSTCSIKCINFS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 2.12, HBA 6, HBD 1, PSA 70.83, QED 0.29
Compound (SMILES): C[C@]1(c2ccccc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VNOGAVMRKFTOCP-DLBZAZTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.37, ALogP 4.64, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C
InChIKey: FJOBBHGHSIRVOR-XMMPIXPASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.71, ALogP 2.17, HBA 12, HBD 1, PSA 133.24, QED 0.31
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1
InChIKey: AOEMDACKQKXTER-DODNOZFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 476.43, ALogP 0.36, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: VCUVOYYYEQWSEP-YDZRNGNQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.83, ALogP 2.43, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)n1
InChIKey: DKPNINZWBNWHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): CCNC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: LBTVYXPRSQYQBA-AZUAARDMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.45, ALogP 5.09, HBA 2, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1
InChIKey: SOALXNOFBIRPAX-FQEVSTJZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.58, ALogP 3.98, HBA 7, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: BUSAXNKMKUFHQL-LTTYKRRRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 720.95, ALogP 10.37, HBA 4, HBD 4, PSA 98.66, QED 0.08
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC)C(C)C1
InChIKey: MRXJEJZQICXGFB-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.52, ALogP 4.14, HBA 7, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): C[C@H]1CCc2[nH]nc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
InChIKey: LOTYATKNTZKNHI-FZMZJTMJSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 354.41, ALogP 1.69, HBA 4, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: WQUDMZPFXBSLGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 642.69, ALogP 2.12, HBA 10, HBD 3, PSA 168.92, QED 0.17
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: QDVBJHFEZRTDHU-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.49, ALogP 4.3, HBA 6, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): O=[N+]([O-])CC(c1cccc(Cl)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: NXICFJKMYVSQBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 376.84, ALogP 5.9, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: CYJPFBCHYRZAJL-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.55, ALogP 3.91, HBA 8, HBD 4, PSA 125.47, QED 0.36
Compound (SMILES): O=C(O)CNc1nc(N2CCCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: GTOKGOMRMWTIOE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 396.47, ALogP 3.65, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: LJRRMXNPWBHZEJ-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.06, ALogP 5.93, HBA 5, HBD 1, PSA 71.73, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccc(C)cc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: UZTMLWRPSOEXBZ-YDKWCDMBSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.92, ALogP 4.65, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: DYPOBDSHYLONBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.65, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): Cc1cncc2sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc12
InChIKey: FSBFXIDBSJPZHK-LSDHHAIUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KRRRLSSLRA as substrate incubated for 75 mins in presence of ATP and DTT by Kinase-Glo luminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.41, ALogP 4.35, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(C)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: WMARARJKMBUYTI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)Nc3ccncc3)CC2)c(=O)c2ncccc21
InChIKey: IPVKOLZRYWATMB-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 494.56, ALogP 3.32, HBA 8, HBD 1, PSA 122.67, QED 0.44
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C
InChIKey: DPINOTMBVJNBFU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 5335 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.69, ALogP 4.23, HBA 7, HBD 3, PSA 120.08, QED 0.26
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCN3CCCCC3)n2Cc2ccc(OC)cc2)cc1
InChIKey: REUUNOXAPWLXIZ-YBQPEQHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 700.84, ALogP 4.98, HBA 9, HBD 3, PSA 150.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)n1nc2ncccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YITOIFIMSCSPAE-VHSXEESVSA-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 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CN(C)[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: DTWJLCLIHGBXAC-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.01, ALogP 4.32, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIKey: YEIYDDIGGBBWAM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.42, ALogP 2.08, HBA 5, HBD 3, PSA 112.73, QED 0.64
Compound (SMILES): OC1(C#Cc2ccc3nccc(-c4cn[nH]c4)c3c2)CCCC1
InChIKey: IZZUOYGEGLMGNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 564.1 nM (pChEMBL 6.25)
Descriptors: MW 303.37, ALogP 3.28, HBA 3, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)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: UHQAGGYGEFDLJM-WMRDIZQQSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1199.44
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ncc21
InChIKey: LGGQWNKPBCAIKX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): CC(C)(O)c1cc2nn(C[C@@H]3CCC(=O)N3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: OKJUYEXVKSVYDQ-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.44, ALogP 3.21, HBA 6, HBD 3, PSA 109.14, QED 0.54
Compound (SMILES): CCN(CC)C(=O)CNC(=O)c1cn(-c2ccc(C)cc2)nn1
InChIKey: FHOHUWPPCSHEBH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 1.17, HBA 5, HBD 1, PSA 80.12, QED 0.87
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CLLMQALKJJKFBG-CJRSTVEYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.5, ALogP 5.4, HBA 6, HBD 3, PSA 107.15, QED 0.38
Compound (SMILES): NS(=O)(=O)N1CCC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XJKNBQWZESIJKO-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 57.76 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): c1cc2cc(c1)Cn1cc(nn1)Cn1nc(-c3ccc(N4CCNCC4)nc3)c3cnc(nc31)NCc1cn(nn1)C2
InChIKey: DEYCCYVWZTVMCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL using poly [Glu, Tyr] 4:1 as substrate in presence of [gamma33P]-ATP by radioisotope-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 560.63, ALogP 1.55, HBA 14, HBD 2, PSA 145.21, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIKey: VEGYHVAUPWTKCC-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.6, ALogP 3.87, HBA 7, HBD 2, PSA 93.28, QED 0.39
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc([N+](=O)[O-])ccc21
InChIKey: KBPCDOAQTLAGTC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.3, ALogP 0.7, HBA 7, HBD 3, PSA 153.97, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: ZCSSOBVFYMCYEB-VEIFNGETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 533.65, ALogP 2.16, HBA 7, HBD 5, PSA 158.71, QED 0.22
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2[nH]ccc2c1
InChIKey: SANKLTIPXBLFAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.49, ALogP 3.28, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): Nc1cccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)c1
InChIKey: DCFLINACHXVWHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.45, ALogP 4.54, HBA 5, HBD 3, PSA 84.3, QED 0.35
Compound (SMILES): COc1cccc(/C=C/C(=N\NC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2)c1
InChIKey: VKDLFZVHGCWHBK-ZNNDOPIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 427.46, ALogP 3.84, HBA 6, HBD 1, PSA 85.83, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@H](C)C1
InChIKey: ZAVSMABHFLBCSH-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(-c2cnnn2CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: LCSRJYOXQLYCTD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using acetylated lysine as substrate incubated for 20 mins by Lineweaver-Burk double-reciprocal plot analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.47, ALogP 3.34, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BBQRGYRIVXKJFJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 674.74, ALogP 3.33, HBA 11, HBD 3, PSA 185.99, QED 0.17
Compound (SMILES): CN(CCCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: FGIRIZVNCVMEIA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.53, ALogP 2.52, HBA 6, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): N[C@H]1CNC(=O)CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LHEAVDTVJWSJOW-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP -0.52, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CCO3)C(=O)N4)ncnc21
InChIKey: IFBOIWZLZHJWHB-HHPDBAQJSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.52, ALogP 3.67, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): Cc1cccc(Cc2cc(N3CCc4c(C(=O)NCCO)cccc43)ncn2)c1
InChIKey: PPAYEDUDNBCSAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.47, ALogP 2.79, HBA 5, HBD 2, PSA 78.35, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccncc2)CC1
InChIKey: LYZQHJQVCAOUAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.86, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: DFAIABHDMOLQDA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 724.7, ALogP 1.87, HBA 13, HBD 2, PSA 185.38, QED 0.27
Compound (SMILES): CN(C)c1cccc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: IKSFZRHJBOKZHA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.67, ALogP 6.57, HBA 3, HBD 1, PSA 15.27, QED 0.22
Compound (SMILES): C#CCCC1(CCOP(=O)(OC(C)C)C(Cc2cc(C(C)(C)C)nc(C(C)(C)C)c2)P(=O)(OC(C)C)OC(C)C)N=N1
InChIKey: MMXBEWXQBVPIKJ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 625.73, ALogP 9.19, HBA 9, HBD 0, PSA 108.67, QED 0.13
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@@H](C(=O)O)CC3)cc12
InChIKey: NEAPRUOOAMACBC-BETUJISGSA-N
Target: Long-chain-fatty-acid--CoA ligase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKU0
Assay: Inhibition of recombinant human ACSL6 assessed as reduction in acetyl-coA prodution incubated for 60 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.36, ALogP 3.97, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C(=O)NC3CCOC3)cc2)[nH]1
InChIKey: DKBYJIJPHYGZSK-HKAKYLBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 563.74, ALogP 4.41, HBA 6, HBD 3, PSA 116.42, QED 0.31
Compound (SMILES): O=C(CCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: PTUMXFSNICTONZ-SLMZUGIISA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 724.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 547.62, ALogP 4.15, HBA 11, HBD 3, PSA 141.4, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UWJVOEUAUTXUQJ-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 612.57, ALogP 5.08, HBA 5, HBD 2, PSA 115.22, QED 0.22
Compound (SMILES): CC(C)Oc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: PUKHVOUPIFOKCT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.57, ALogP 2.92, HBA 7, HBD 0, PSA 57.62, QED 0.73
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: YURIRWNDJSOTFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 882.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCOc1ccc(-c3nnn[nH]3)cc1)c(=O)n2C
InChIKey: QJJKIHLIIYCLCY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.41, ALogP 0.47, HBA 10, HBD 1, PSA 125.51, QED 0.45
Compound (SMILES): O=c1cc(OCCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: DAKFSEVDEIQZEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): COc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: DNIGAHFKIJEMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 87439 nM (pChEMBL 4.059999942779541)
Descriptors: MW 494.66, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.56
Compound (SMILES): O=c1n(CCO)cc(C2CCCCC2)c2nccn12
InChIKey: UFDUXFIOUGPNLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.32, ALogP 1.54, HBA 5, HBD 1, PSA 59.53, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OCC(F)(F)F
InChIKey: BYWIYHSKURJHFU-GFCCVEGCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.38, ALogP 4.16, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIKey: BFOZDYPVOAYCER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.43, ALogP 3.4, HBA 6, HBD 2, PSA 105.23, QED 0.64
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cc(F)cc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: MWVIYEAUWBCASB-VXHSNKMJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1419.62
Compound (SMILES): CCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: OKCQXGBWMGZAQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.37, ALogP 4.11, HBA 4, HBD 4, PSA 103.45, QED 0.52