lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1
InChIKey: HIUWMVYLJFKBQK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.46, ALogP 2.73, HBA 6, HBD 2, PSA 99.94, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LXZZATMMMCKNKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 602.92, ALogP 8.25, HBA 5, HBD 2, PSA 80.04, QED 0.2
Compound (SMILES): FC(F)(F)c1nc(NC2CC2)c2ccccc2n1
InChIKey: GUGOZPOZHCHKIJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 253.23, ALogP 3.22, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): NC(=O)c1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: KVIUICLGAVEVJF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 305.36, ALogP 2.04, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ncccn2)c1
InChIKey: HONXSTAYUJBSRN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.42, ALogP 2.08, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CC[C@@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PZKWFAZUSZWKLJ-MBWAXISGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 874.2, ALogP 8.67, HBA 8, HBD 3, PSA 167.15, QED 0.14
Compound (SMILES): O=C(O)CCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: VYRJRYCLYLJOLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 309.33, ALogP 2.36, HBA 6, HBD 2, PSA 100.89, QED 0.67
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-VNGDJDOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: ZYLGABOVKMDGEB-KFDISIJJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1509.74
Compound (SMILES): CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: UGHAAKCSSBATGY-RTQXMSIWSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to His-tagged human full length HINT1 expressed in Rosetta2 pLysS cells by isothermal titration calorimetric assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.52, ALogP -1.19, HBA 12, HBD 6, PSA 227.54, QED 0.16
Compound (SMILES): O=C(Nc1ccccn1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: JBEGMPIGGRHQTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C
InChIKey: GWCWFDSPSQQCSU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1
InChIKey: SKJQQRJMSKMAJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.3, ALogP 2.81, HBA 8, HBD 4, PSA 133.9, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: DSUPVFQPRMPPAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(OCC(=O)Nc3ccccc3)c2o1
InChIKey: MDSOACUWBQDMRY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.34, ALogP 2.27, HBA 5, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: KRPZNIACIZJAQA-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1csc2ccccc12
InChIKey: OHCHVWXRKNGTQR-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: GQKQVNXSLZAYND-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.94, ALogP 3.64, HBA 7, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): Cc1cc(N)nc(CCc2c(F)c(F)cc(CCCN(C)C)c2F)c1
InChIKey: ZAJCMGYRPZNQGR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PMWATBVZJCKXLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 3.68, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): O=C(NC1CC1)c1nc2cccnn2c1-c1ccc2ncnn2c1
InChIKey: KZFDLYSKEWBCTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A1, PDE4B3, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A1, PDE4B3, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 pM PDE4A3, 40 pM PDE4B3, 40 pM PDE4C1 and 10 pM PDE4D). The assays are performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D to convert ¿20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 uM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 uL of 8 mg/ml yitrium silicate SPA beads (Perkin Elmer) stops the reaction. The plates are sealed (TopSeal, Perkin Elmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 319.33, ALogP 1.33, HBA 7, HBD 1, PSA 89.48, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2ccc(Cl)cc2s1
InChIKey: WJMOKQCSPRZIRW-HJOGWXRNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 683.14, ALogP 2.86, HBA 9, HBD 5, PSA 201.09, QED 0.12
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc([C@H]2CCN(c3nnc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)C2)nn1
InChIKey: HNAUHXMQQVBXLM-HNNXBMFYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.57, ALogP 3.24, HBA 10, HBD 2, PSA 138.78, QED 0.33
Compound (SMILES): CC(C)(CO)Nc1cc(-c2ccncc2F)nc2cnccc12
InChIKey: KKANJZHYFIITLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.35, ALogP 3.01, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(OCc2ccccc2)c(-n2cnnn2)c1
InChIKey: CKDSFVZXWKJNJD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.39, ALogP 2.89, HBA 7, HBD 1, PSA 94.82, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(OCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: IRZWOFPUKRWUFQ-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.45, ALogP -1.17, HBA 12, HBD 4, PSA 197.93, QED 0.34
Compound (SMILES): CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: BVOPNIRERAKLCE-JJSPXEJFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 interaction in human jurkat cells co-expressing TCR promoter assessed as TCR activation by luciferase reporter gene assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1794.15
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: VAUOPQIEODPVCY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.35, ALogP 3.78, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)ccc1Oc1ccccc1
InChIKey: KJPZOWZQDKAVHY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.89, ALogP 3.15, HBA 8, HBD 1, PSA 104.55, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)Nc1ccccc1
InChIKey: UALMQFYDPGPLIO-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCC)cc3)ncc2F)c1
InChIKey: ADGIOZUNSWTHKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.64, ALogP 5.23, HBA 8, HBD 4, PSA 100.2, QED 0.16
Compound (SMILES): COc1cccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIKey: LQJGONYAKPEXCP-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.5, ALogP 4.19, HBA 6, HBD 2, PSA 106.34, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1
InChIKey: WUBJJSRIVWKHNZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 301.35, ALogP 3.38, HBA 5, HBD 1, PSA 77.25, QED 0.94
Compound (SMILES): CCc1sc2ncnc(N[C@H](CC3CCCCC3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: LAZOEPNCOREUPV-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 519.64, ALogP 7.69, HBA 6, HBD 2, PSA 84.34, QED 0.24
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccncc1
InChIKey: PVRVATYEEPHQAB-PXNMLYILSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 435.3, ALogP 4.1, HBA 6, HBD 0, PSA 68.73, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(F)cc1
InChIKey: GOMKLKMHMLKMDT-WBVHZDCISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 351.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.41, ALogP 1.74, HBA 5, HBD 1, PSA 106.77, QED 0.8
Compound (SMILES): CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: NULXATSSMPKLTD-UQIIZPHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 432.56, ALogP 4.18, HBA 4, HBD 3, PSA 84.58, QED 0.47
Compound (SMILES): NCc1cc(Oc2ccc(F)cc2)ncn1.O=C(O)C(F)(F)F
InChIKey: SJKNTURMSOZDHZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 219.22, ALogP 1.87, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)CC
InChIKey: LMBIHGFPMVFNHM-ICSFXROOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 213.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2616.07
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: UJKUYZADQKMPSE-BJWQSJAESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 837, ALogP -4.11, HBA 12, HBD 15, PSA 358.7, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: RWYGFVACZWHGSF-OQXXZNFMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2563.01
Compound (SMILES): CN1CC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)CCC1=O
InChIKey: IZTXVFPCPZWGQY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.58, ALogP 4.28, HBA 7, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(=CC#Cc2cccc(Cl)n2)CC1
InChIKey: AYGQZKNIHLPKOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.27, ALogP 4.6, HBA 2, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: RUYPKJLDKNPSBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cc1ncc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)C2CCCCC2)s1
InChIKey: DXOAAWKCOREWGR-GMFYUHATSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 631.86, ALogP 3.41, HBA 8, HBD 4, PSA 160.35, QED 0.25
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c(C)c3)c(NC(=O)CCC3CCCC3)nn2c1
InChIKey: YNEXBYFWIMKZGV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.47, ALogP 5.06, HBA 4, HBD 1, PSA 59.29, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CC=C[C@@H]3CCCC[C@H]32)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: JVJUDIHKRFSLHB-VYDCYJSHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 674.88, ALogP 6.4, HBA 8, HBD 0, PSA 86.77, QED 0.18
Compound (SMILES): Cc1c(-c2nc(NC(C)(C)C)c3ccncc3n2)c2cccnc2n1S(=O)(=O)c1ccccc1
InChIKey: WYVPBNVTWUFUIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 472.57, ALogP 4.8, HBA 8, HBD 1, PSA 102.66, QED 0.4
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: SBHGJXWPYYLVHM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.49, ALogP 3.62, HBA 7, HBD 2, PSA 116.23, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CNC(=S)N[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=S)N[C@H]2[C@H]1O
InChIKey: INSILEIXWRQXDU-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells
Measurement: EC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 614.68, ALogP -2.97, HBA 16, HBD 8, PSA 246.28, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccccc5)NC1=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC3=O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N2)C(=O)NCC(=O)N4
InChIKey: XJOTXKZIRSHZQV-PLUIKLNJSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of recombinant human SLC40A1 expressed in human T-REx-293 cells assessed as reduction in ferroportin internalization incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2789.41
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(F)ccc2n1CC(=O)NCC1CC1
InChIKey: ZSYPFJUAWCUEPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.47, ALogP 2.49, HBA 4, HBD 1, PSA 46.5, QED 0.81
Compound (SMILES): CCCOc1ccc(NC(N)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: MFNGIESNQULIBU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 344.42, ALogP 2.84, HBA 4, HBD 3, PSA 110.1, QED 0.72
Compound (SMILES): COc1ccc(NCc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1
InChIKey: NBRNVXFUEOORHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 5.03, HBA 4, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: XQNYORMJZQLZGB-SILNSSARSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 648.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.42, ALogP 1.91, HBA 5, HBD 2, PSA 104.86, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ncccc23)cc1OC.Cl
InChIKey: DECVONXKDKQTPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.34, ALogP 3.21, HBA 5, HBD 2, PSA 80.68, QED 0.72
Compound (SMILES): COc1cccc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: NMRAOSNPRPFZFF-PKNBQFBNSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 485.57, ALogP 4.52, HBA 7, HBD 2, PSA 85.49, QED 0.38
Compound (SMILES): CO[C@H](C)[C@H](N)c1nc2cc(-c3ccc(C#N)cc3F)ccc2[nH]1
InChIKey: BPXICYXGGPFBIH-QGHHPUGFSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.36, ALogP 3.28, HBA 4, HBD 2, PSA 87.72, QED 0.77
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: PNLTZPWERCPQEA-KCHLEUMXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.76, ALogP 3.29, HBA 5, HBD 5, PSA 136.63, QED 0.33
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(C1CC(=O)NC1=O)C2=O
InChIKey: ZQAUOFWDVHCTPN-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 259.22, ALogP -0.72, HBA 5, HBD 2, PSA 109.57, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1
InChIKey: AMGVOEFVKDLIAS-PTFKFJSFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.38, ALogP 3.2, HBA 5, HBD 3, PSA 86.86, QED 0.52
Compound (SMILES): O=C(NCc1cccs1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: SBDWEFWBEATLNK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 397.53, ALogP 3.34, HBA 6, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIKey: BCFOUJUOIGLHAB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.35, ALogP 2.74, HBA 5, HBD 3, PSA 104.5, QED 0.35
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: JGEZDSXGEXKMGW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 4.74, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CC(C)(C)CC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: ZLZRMJKVZWOGGI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KNHINGKDJSSFKD-IWCJZZDYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.32, ALogP 1.05, HBA 9, HBD 3, PSA 126.91, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
InChIKey: NJKCTXRIFAUEJA-GNVCQQPKSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 600.74, ALogP 1.08, HBA 10, HBD 5, PSA 151.67, QED 0.19
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2c2ccccc12
InChIKey: YAMAUPSMEWXDON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.84, ALogP 4.14, HBA 3, HBD 2, PSA 79.03, QED 0.52
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccnc3)csc12
InChIKey: RNSPJNIKRAJKOU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.35, ALogP 4.08, HBA 8, HBD 2, PSA 111.61, QED 0.4
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: PHHZKBMVRPULAW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.43, ALogP 3.42, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CC(C)Cn1cnc2c(=O)oc3ccc(O)cc3c21
InChIKey: IFYFUZRTALWZSP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 258.28, ALogP 2.5, HBA 5, HBD 1, PSA 68.26, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3cccc(Cl)c3)c2)cc1
InChIKey: NMYYLDWVJNVYLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.93, ALogP 4.98, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(F)cc4c(=O)[nH]3)cc2)CC1
InChIKey: ZQAMFUHPGNZLHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.39, ALogP 2.48, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COC(=O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)cc1
InChIKey: XOZZQUWFCCNCSC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.42, ALogP 7.72, HBA 6, HBD 0, PSA 70.79, QED 0.21
Compound (SMILES): CC(=O)N1CC[C@H]2c3ccccc3N(c3ccccc3)C[C@]21C
InChIKey: NLHAPFNRLLWFGD-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BMVPGKDLSZRMRH-OTLCPTGBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 2099.35
Compound (SMILES): COc1ccc(CCNc2c(-c3ccc4nccn4c3)nc3ccccn23)cc1OC
InChIKey: SWFVHYVITVCQAG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 24870 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 4.32, HBA 7, HBD 1, PSA 65.09, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: USBUUOOWXGOCJM-QURZBVGQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1608.8
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
InChIKey: LOZGMPWMAPPACF-QUMIQINZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 540.99, ALogP 8.22, HBA 4, HBD 1, PSA 63.08, QED 0.25
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)C=C)cc1
InChIKey: JHMSHJVQPNQVCO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.96, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: OUFOTOLRWBQNQU-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.63, ALogP 4.23, HBA 11, HBD 5, PSA 183.87, QED 0.13
Compound (SMILES): Cc1cccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
InChIKey: DWIPQDWCKZDLHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 514.94, ALogP 6.11, HBA 6, HBD 2, PSA 99.24, QED 0.29
Compound (SMILES): Oc1c(C(c2nccn2Cc2ccccc2)N2CCOCC2)ccc2cccnc12
InChIKey: XWLSXECKVMROSP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.48, ALogP 3.61, HBA 6, HBD 1, PSA 63.41, QED 0.55
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3ccc4c(c3)CCO4)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YILDMXQAEYLFSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 503.5, ALogP 4.9, HBA 4, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(C)CC3)ncc2F)cc1Cl
InChIKey: WSYCKEDMFWDJSW-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.81, ALogP 2.77, HBA 6, HBD 1, PSA 53.52, QED 0.91
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCNC(=O)/C=C/c1cccc(O)c1
InChIKey: UFFBLRVYTSTBFX-FIFLTTCUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 352.39, ALogP 2.06, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(O)cc(O)c1
InChIKey: GJHVNBSVGLNZAG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.41, ALogP 2.22, HBA 6, HBD 3, PSA 91.26, QED 0.76
Compound (SMILES): O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(Br)cc1
InChIKey: OPTBKVUSHMYKEN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.32, ALogP 5.08, HBA 5, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): CCOP(=O)(Cc1ccccc1)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DTXLIPZCPNFSSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.32, ALogP 4.65, HBA 8, HBD 4, PSA 133.9, QED 0.07
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cn2cc(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: IXVYVURINIITCR-NSBLWWESSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 756.77, ALogP -0.36, HBA 16, HBD 6, PSA 246.5, QED 0.08