lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ncc2cn1)C1CC1
InChIKey: DWGCAAXSZGFCGE-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.43, ALogP 2.16, HBA 7, HBD 3, PSA 104.72, QED 0.59
Compound (SMILES): Cc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XDHHVVHWWUCOGS-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 615.09, ALogP 5.08, HBA 9, HBD 4, PSA 145.96, QED 0.17
Compound (SMILES): Oc1cc2c(cc1C(Nc1ncccn1)c1ccc3c(c1)OCO3)OCO2
InChIKey: HHZXPZVNDPQYIP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.35, ALogP 2.84, HBA 8, HBD 2, PSA 94.96, QED 0.73
Compound (SMILES): O=C(NCCF)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: WBBMLMAVCSMMIO-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 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.42, ALogP 4.62, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: NNAQWWLMBDNEAL-YCRREMRBSA-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 359.3, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HQUVIVJMSHEUDM-NQPLFVTKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 3457.89
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(Br)cc3)nn(-c3ccccc3F)c2O1
InChIKey: CFVJQOQTZIWVJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.26, ALogP 3.71, HBA 5, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): COc1ccc(CC(=O)NCCCCC(C(=O)NO)c2ccccc2)cc1
InChIKey: MOAPPJRDAXBNLD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.45, ALogP 2.81, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): CN(CCc1ccccc1)c1nc(Oc2cccnc2)cc(C(=O)NCC2CC2)n1
InChIKey: SUZPRFDJVGSUBC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 3.48, HBA 6, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CN1CCC(n2cc(-c3c[nH]nc3Cl)c3cc(C#CC(C)(C)O)c(F)cc32)CC1
InChIKey: NHYPJGLBCYEAEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.91, ALogP 4.21, HBA 4, HBD 2, PSA 57.08, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cnc5ccnn5c4)cn3)c2)cc1
InChIKey: FQRASLPAVXFUEP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 766.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.46, ALogP 4.15, HBA 7, HBD 1, PSA 86.34, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GDSOVDTTXPHWII-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 637.63, ALogP 5.55, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): COc1ccc(C(F)(F)F)c(OCC2CCN(c3nc(C)cc(C(=O)O)n3)C2)c1
InChIKey: UXFGBOATWPPCIQ-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.38, ALogP 3.42, HBA 6, HBD 1, PSA 84.78, QED 0.78
Compound (SMILES): [2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-ZFTIYMCPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu-Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccc(-c3ccccc3C(=O)O)c2)s1
InChIKey: CTZWNHMTERKPIL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.42, ALogP 4.53, HBA 4, HBD 2, PSA 91.67, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1
InChIKey: MYGGVUPLFLLFHT-KNBIDVKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 611.68, ALogP 7.06, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O)c1
InChIKey: KIYRVDKWZZHATH-IERDGZPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.51, ALogP 3.18, HBA 5, HBD 3, PSA 102.76, QED 0.63
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)n1
InChIKey: OSERIIFAUBIXDV-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 544.59, ALogP 3.21, HBA 9, HBD 2, PSA 140.63, QED 0.39
Compound (SMILES): CCCn1c(=O)c2cccc(F)c2n2c(SC)nnc12
InChIKey: NYTBRBJXPKJNBN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 2.32, HBA 6, HBD 0, PSA 52.19, QED 0.7
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at wild type human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CCc2ccccc2)ccc1-c1cn[nH]c1
InChIKey: ONZAMBWLADUDER-GOSISDBHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.42, ALogP 2.98, HBA 4, HBD 3, PSA 93.03, QED 0.61
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN(C)[C@@H](C)C1
InChIKey: WYWUFYDSRXBAHJ-HNNXBMFYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 461.54, ALogP 4.38, HBA 6, HBD 1, PSA 77.29, QED 0.49
Compound (SMILES): Cn1cc(CNC(=O)CC2(C(=O)O)Cc3ccccc3C2)cn1
InChIKey: ZGLAJINTHWHFQG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 313.36, ALogP 1.3, HBA 4, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2cn1
InChIKey: VMBKUSKRZLQMGT-QGZVFWFLSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 3.6, HBA 8, HBD 1, PSA 75.64, QED 0.54
Compound (SMILES): C[C@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-SGKWCMOWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): Cc1noc2c1-c1ccccc1N(c1ccc(C#N)cc1)CC2
InChIKey: WQAWVBRGWDSPRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.35, ALogP 4.22, HBA 4, HBD 0, PSA 53.06, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc2ccccc12
InChIKey: YCKHFVKNEFEFME-DXBBTUNJSA-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 501.46, ALogP 4.76, HBA 5, HBD 3, PSA 97.92, QED 0.48
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOBXMFYYNGDCFU-GKYHLXMRSA-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 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 727.9, ALogP 1.18, HBA 10, HBD 6, PSA 187.79, QED 0.1
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LERNTVKEWCAPOY-VOGVJGKGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M2 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CC3CSC4(CCCCC4)O3)CC2)cc1
InChIKey: ZBAJQMFEBGHQTH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.54, ALogP 3.6, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O
InChIKey: LQKQLKMTJOMCMJ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Binding affinity to human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence base assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.34, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC1(C)SCC(CN2CCC(Cc3ccccc3)CC2)S1
InChIKey: UKBSDZLTDAZSCG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.56, ALogP 4.53, HBA 3, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
InChIKey: NFYUFTSYYMYPCG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 361.62, ALogP 5.45, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: BOOMBLZEOHXPPX-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Novagen) to prepare a construct for C-terminal fusion of 6× histidine tag. After transformation of Rosetta 2 (DE3) E. coli, the expression of the protein was induced with IPTG. The E. coli was collected and homogenized, followed by the affinity purification of the 6× histidine fusion protein using HisTrap HP columns (GE Healthcare Japan Corp.) and gel filtration purification using Superdex 200 columns (GE Healthcare Japan Corp.) to obtain the IDH1R132H or IDH1R132C protein of interest.IDH1R132H and IDH1R132C each convert 2-oxoglutarate and NADPH to D-2-hydroxyglutarate (2-HG) and NADP+. Therefore, the activity of the IDH1R132H and IDH1R132C enzymes can be measured by detecting NADPH levels.The enzyme inhibitory activity evaluation was carried out as follows: 40 μL each of reaction solutions containing different concentrations of each compound (100 mM Tris-HCl (pH 7.5), 150 mM NaCl, 20 mM MgCl2, 0.5 mg/mL bovine serum albumin, 1 mM reduced glutathione, 40 μM NADPH, 0.5 mM 2-oxoglutarate, 0.5% dimethyl sulfoxide, 50000 to 0.128 nM compound, and 12 nM IDH1R132H or 10 nM IDH1R132C as the enzyme) was added to each well of 384-well plates (Greiner Bio One International GmbH, #781096) and incubated at room temperature. While NADPH-derived fluorescence was occasionally monitored, the reaction was terminated by the addition of 5 μL of 0.5 M EDTA before consumption of NADPH. 5 μL of WST-8 reagent (Dojindo Laboratories, #CK04) was further added and mixed therewith. 15 minutes later, the absorbance at 450 nm was measured using a plate reader (PerkinElmer, Inc., EnVision). The observed absorbance value reflects the amount of residual NADPH. From the absorbance data, the enzyme inhibitory activity of each compound at each concentration was calculated and analyzed using medical statistical analysis software GraphPad Prism to calculate an IC50 value.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: NBAIXBAUHIQQGF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 451.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(CO)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NQNFUESZOLQGRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase K103N mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.99, ALogP 4.69, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): COc1ccc(-c2cccc3c2COC3=O)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: DKIJCVRAYOJBFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.47, ALogP 2.88, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HUKUWVMNGPQGBP-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 509.63, ALogP 3.96, HBA 10, HBD 1, PSA 140.7, QED 0.1
Compound (SMILES): CN1CCC(NC(=O)C(NC(=O)Nc2ccc(Br)cc2)C2CCCC2)CC1
InChIKey: MYSKNWOMJJLATG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.38, ALogP 3.34, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCOCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: XAXCDRPWYHYBJD-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 inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 5.08, HBA 4, HBD 1, PSA 71.4, QED 0.34
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(C4CC4)cc3)sc12
InChIKey: RUYKWEJPYZQKSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.45, ALogP 4.41, HBA 5, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RZMAPGTVSWFYCK-XMHGGMMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end amino acids) using ULight-4E-BP1 as substrate incubated for 1 hr by LANCE Ultra assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 593.66, ALogP 4.56, HBA 7, HBD 1, PSA 104.73, QED 0.31
Compound (SMILES): Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: ZYSIAQDFLFFVJJ-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 444.93, ALogP 5.97, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
InChIKey: UVDDZGMMSHBCTK-MQRHHAAQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 516.73, ALogP 7.68, HBA 4, HBD 2, PSA 71.45, QED 0.22
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(S(N)(=O)=O)C2
InChIKey: KLNAYAYIBPVNHG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 567.09, ALogP 3.37, HBA 9, HBD 3, PSA 156.61, QED 0.37
Compound (SMILES): COc1ccc2nc(-c3ccccc3)nc(CCNC(C)=O)c2c1
InChIKey: BLVHQCHVWVWJQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 321.38, ALogP 2.98, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCCCC2
InChIKey: LVOSATBGCNATES-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K 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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.49, ALogP 7.02, HBA 6, HBD 2, PSA 75.62, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)c1ccon1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: WBVDGYMKUBVIGV-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 437.48, ALogP 4.48, HBA 6, HBD 2, PSA 124.67, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](C)CC(=O)O)cc1
InChIKey: IGEYBBZLLOTKIF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 406.53, ALogP 5.49, HBA 4, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: ZVSVRONQWAYMCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.38, ALogP 1.93, HBA 8, HBD 3, PSA 128.75, QED 0.58
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIKey: NFYQCOMGMFYPLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from 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 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: JZWSZGVTKNYBGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 290.37, ALogP 0.7, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)CC#N)nc2)c1Cl
InChIKey: WDTLFYYWHXCUIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.36, ALogP 5.28, HBA 8, HBD 2, PSA 118.39, QED 0.41
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccco1
InChIKey: AXJLEDBYMYFPHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 327.11, ALogP 3.26, HBA 4, HBD 2, PSA 74.83, QED 0.3
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1
InChIKey: VVMPLFOVCSRJQQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by FLIPR assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 477.83, ALogP 3.9, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(=O)[nH]1
InChIKey: NQGMPPVAZUNBPH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.7, ALogP 5.19, HBA 7, HBD 1, PSA 100.53, QED 0.48
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cncn4C)cc(C)nc23)c1Cl
InChIKey: UVAFTSLABQOVGX-NRFANRHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.52, ALogP 4.73, HBA 7, HBD 1, PSA 106.42, QED 0.33
Compound (SMILES): Cn1nc(OCc2cccc3ccccc23)c2cc([N+](=O)[O-])ccc21
InChIKey: SMLNMFCFRWMVSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.35, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GEXUHNGZLUQIMG-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 217.27, ALogP 2.5, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: OKSMKFDZVGHQHS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 575.78, ALogP 7.14, HBA 7, HBD 3, PSA 99.35, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2[n+]([O-])c1-c1ccccc1
InChIKey: XFKQOUQPPQEIHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.3, ALogP 5.3, HBA 3, HBD 2, PSA 93.34, QED 0.3
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(I)cc1
InChIKey: CORRTLLSMUYETH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.14, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: AUXZEIGUWQDCNZ-RBUKOAKNSA-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 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.4, ALogP 4.9, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
InChIKey: GAPQALFNYGEEFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.61, ALogP 6.09, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCCCCc1cccc(OC)c1O
InChIKey: OVNBWAHFGNZZKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 194.27, ALogP 3.13, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): Cc1cncc(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)c1
InChIKey: FCTUPUIPIFLHLR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.31, ALogP 4.23, HBA 3, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: DLGQTVZSERKAEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 160.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.59, ALogP 4.46, HBA 8, HBD 0, PSA 75.69, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LKXAEYHXGCKBKG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 878.88, ALogP 6.66, HBA 15, HBD 6, PSA 253.27, QED 0.03
Compound (SMILES): COC(=O)N1[C@H](C)C[C@H](NS(=O)(=O)N(C)C)[C@@H]1CO[C@H]1CC[C@@H](c2cccc(F)c2)CC1
InChIKey: VRCBPPQSWQSLSW-QANQIFJLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as increase in intracellular Ca2+ mobilization by measuring IP3 production incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 471.6, ALogP 2.86, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JTDWZQZKKFDOFM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 879, ALogP 4.34, HBA 13, HBD 2, PSA 204.02, QED 0.14
Compound (SMILES): CC[C@@H](C)OC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: URNKXCKNSGNBEE-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.56
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc(F)cc4)cc3)ccc2c1.[Cl-]
InChIKey: WNPZAUAKSXUJJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.49, ALogP 4.3, HBA 2, HBD 1, PSA 42.21, QED 0.46
Compound (SMILES): CCCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: UPLZPMRNWPULJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.56, ALogP 5.13, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: CKCBYWFMRXPHJM-YRPNKDGESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 521.57, ALogP 1.1, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): C[C@](O)(Cn1cc(C#N)c(Br)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OCXFZMGTMBVOSH-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.19, ALogP 2.8, HBA 6, HBD 2, PSA 114.73, QED 0.76
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: PQCXWWNIWKOLNR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 381.31, ALogP 1.67, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CCCCNNC(=O)c1cc2ccccc2o1
InChIKey: MURZIJUOFHBAKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 232.28, ALogP 2.47, HBA 3, HBD 2, PSA 54.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cnn(-c2ccccc2)n1
InChIKey: FIGVRMOGMRMIGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.5, ALogP 2.19, HBA 8, HBD 1, PSA 84.75, QED 0.66
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: DSQKCKUPGCXGHL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.39, ALogP 3.32, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: HATRHHNUHBOWCI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well format to black U-bottom plates. 10 uL of serially diluted inhibitor was added and a 2 hour pre incubation occurred at room temperature. 50 μM (final) of Acetylated Lysine-Aminomethyl coumarin-BOC in HDAC buffer solution was added and a second 2 hour incubation occurred at room temperature. 5 mg/mL trypsin, 1 μM trichostatin A solution in HDAC buffer was added to quench the reaction. Fluorescence was read at 360 (ex.)/460 (em.) using a Tecan M200 Pro. Data were normalized to control wells containing no inhibitor. IC50's were determined using GraphPad Prism's built in log(inhibitor) vs. normalized responseVariable slope function.
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 311.39, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2)CC1
InChIKey: NTFGVSDJEOIAMQ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.6, ALogP 5, HBA 7, HBD 1, PSA 94.38, QED 0.35
Compound (SMILES): O=C1OC2(CCCCC2)c2ccn(C3CC3)c(=O)c21
InChIKey: SGSGNCXRTWQHNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.31, ALogP 2.51, HBA 4, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): CN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCC[C@H]2c2cc3nc([C@H]4C[C@H](O)C4)cc1n3n2
InChIKey: HIRKVDNSABOJID-ZJBJCVSYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein D486N mutant in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 539.04, ALogP 2.93, HBA 8, HBD 2, PSA 112.3, QED 0.49
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIKey: QUHXPUVQLFTSTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.6, ALogP 4.51, HBA 6, HBD 3, PSA 105.83, QED 0.33
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1
InChIKey: CBBBVHQOAFZUBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 4994 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.4, ALogP 3.21, HBA 7, HBD 2, PSA 102.03, QED 0.58
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1
InChIKey: UHINPSCGZCGGOV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.53, ALogP 3.59, HBA 9, HBD 2, PSA 136.81, QED 0.27
Compound (SMILES): Clc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: DLUGSFVBTCMLQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 313.74, ALogP 3.8, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: YBBUGSYNPXTSGW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.51, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): Cn1ccc2c(-c3nc4c(-n5cc(N[C@@H]6CCOC[C@@H]6N)cn5)ccnc4[nH]3)cccc21
InChIKey: MXZJNQSPLXUEQL-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.5, ALogP 2.83, HBA 8, HBD 3, PSA 111.6, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCCC(=O)NO)cn1
InChIKey: RWPSAJVRHXBADZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.5, ALogP 1.16, HBA 11, HBD 3, PSA 157.2, QED 0.25
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: LUVGFBXWMIIQJF-WYMLVPIESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 451.57, ALogP 3.89, HBA 5, HBD 0, PSA 62.32, QED 0.57