lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3cccnc3)C2=O)cc1
InChIKey: OZLFJKZKCHAKGJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 430.46, ALogP 2.78, HBA 5, HBD 2, PSA 102.84, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZISLLTBINIGKOP-OSWDIKPLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 12.66 nM (pChEMBL 7.900000095367432)
Descriptors: MW 3390.77
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(C(=O)N(C)C2CC2)c1
InChIKey: WNXICHQGUVCRLB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 409.28, ALogP 3.47, HBA 5, HBD 3, PSA 99.25, QED 0.52
Compound (SMILES): CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZTZYUCUKBXALRW-IPWKFYNUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 80.04 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.79, ALogP 8.35, HBA 4, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: UXCKRVUWSUXQPT-GEVKEYJPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 591.76, ALogP 4.05, HBA 7, HBD 1, PSA 95.81, QED 0.41
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: CCUHAWKQXDIYIR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.58, ALogP 2.72, HBA 6, HBD 2, PSA 89.85, QED 0.68
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccc3)cc2)n1
InChIKey: KECSQXHYPKPHLE-MRXNPFEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 367.41, ALogP 1.76, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIKey: NOKZPPHIBFZGNL-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 536.64, ALogP 3.44, HBA 9, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: SHABFUIVPBXKSW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.05, ALogP 7.19, HBA 6, HBD 1, PSA 64.59, QED 0.28
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc([S+](C)[O-])cc2)cc(C)c1O
InChIKey: RMLGVKYCWTYOQM-RUDMXATFSA-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 infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.41, ALogP 3.64, HBA 3, HBD 1, PSA 60.36, QED 0.53
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1CCC(=O)N(C)C
InChIKey: LVMBAVKLWZWPKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 1.78, HBA 5, HBD 2, PSA 87.04, QED 0.77
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2-c2ccccc2)CCP1(=O)O
InChIKey: TZBHVEYERYTMRS-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.46, ALogP 3.39, HBA 4, HBD 3, PSA 103.86, QED 0.45
Compound (SMILES): CCCCCCNC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SUVBTVBVNNHLEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor in HEK293 cells co-expressing V2 receptor assessed as increase in cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.39, ALogP 2.44, HBA 4, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIKey: DOMQFIFVDIAOOT-ROUUACIJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: [35S]GTPγS Binding: The human APJ receptor was cloned by polymerase chain reaction and the gene encoding the receptor was subcloned in pFLAG-CMV-3 expression vector (Sigma, Saint Louis, Mo. USA) in-house at Amgen. A GTPγS binding assay was performed on membranes prepared from CHO cells stably expressing human APJ receptor. The optimum experimental conditions for the concentrations of GDP, MgCl2, and NaCl in the assay buffer were initially determined. The assay was performed in assay buffer [20 mM HEPES, pH 7.5, 5 mM MgCl2, and 0.1% (w/v) BSA with 200 mM NaCl, 3 M GDP] and membranes expressing human APJ receptor/well along with WGA PS beads. The reaction was initiated by addition of 0.2 nM [35S]GTPγS (Perkin Elmer Life and Analytical Sciences, Waltham USA) in the absence or presence of various ligands and incubated at RT for 90 min. Nonspecific binding was determined in the presence of 100 M GTPγS and was always less than 0.2% of total binding. All the results presented are means of several independent experiments and analyzed by non-linear regression methods using commercially available program Prism (GraphPad, San Diego, Calif.) to obtain EC50.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 523.62, ALogP 3.69, HBA 10, HBD 1, PSA 134.01, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LTOCIZKLCRDDHX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.59, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.25
Compound (SMILES): Fc1ccc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)cc1Cl
InChIKey: KVIXUQNXQSFCPH-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.78, ALogP 5.98, HBA 3, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCCCC4)cc3)c2C#N)cc1
InChIKey: GIXUTLXXVCDLGH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 561.69, ALogP 8.29, HBA 6, HBD 0, PSA 66.97, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ccnc56)CC4)C3=O)c(=O)oc2c1
InChIKey: VZTWGBYUWSOBFR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 543.63, ALogP 3.12, HBA 9, HBD 1, PSA 116.29, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2coc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: GZZXEPJJXLJJEJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.45, ALogP 6.52, HBA 3, HBD 1, PSA 63.33, QED 0.44
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: NTCMRSFHPJYIPB-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 787.95, ALogP 7.43, HBA 11, HBD 0, PSA 128.29, QED 0.21
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc4c(c3)OCO4)c2cc1OCCOC
InChIKey: LLVYQNGZCSOKBB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.43, ALogP 3.15, HBA 9, HBD 1, PSA 93.19, QED 0.5
Compound (SMILES): COc1ccc(Cc2cc(N3CCc4c(C(=O)NC[C@@H](O)CF)cccc43)ccn2)cc1F
InChIKey: VMVRQCKICQAQFI-IBGZPJMESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.49, ALogP 3.57, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): Cn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: QKQSWFRGHKVLDP-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CCCCN(C)CCCC4c5cc(OC)c(OC)cc5CCN4C)nn3)c2c1
InChIKey: QNQQDGVPEJIAKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 631.82, ALogP 4.41, HBA 9, HBD 2, PSA 109.77, QED 0.17
Compound (SMILES): Cc1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIKey: IXCWIEAIJGSNQZ-HLIPFELVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 486.55, ALogP 1.03, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: KXUXIJQYOMQECK-OBNPVOHOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488, ALogP 5.27, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: ZAYOZHFTZUJARS-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: BOFZSIZJKGXJRZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.49, ALogP 2.82, HBA 5, HBD 3, PSA 135.01, QED 0.43
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: UNBFLIJNUDFSHO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.46, ALogP 2.97, HBA 5, HBD 5, PSA 105.58, QED 0.43
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCCC2
InChIKey: LMEANLPGOCWAMD-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.37, ALogP 4.79, HBA 3, HBD 2, PSA 70.25, QED 0.47
Compound (SMILES): Cc1c(NC(=O)CN(C)C)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: OTPAVASCLOUPBK-QPEQYQDCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.37, ALogP 2.46, HBA 3, HBD 3, PSA 77.23, QED 0.75
Compound (SMILES): Cc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: WAHGVMYLKZPBTP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 261.38, ALogP 3.67, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1/C(=N/NC(=O)Nc2ccc(Cl)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: YJEXXQUCLHHJBJ-YHLCLTHGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of N-terminal His-tagged human OGA using 4-Mu-GlcNAc as substrate assessed as inhibition constant by measuring liberation of nitrophenol preincubated with enzyme followed by substrate addition by Cornish-Bowden method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.79, ALogP -0.61, HBA 7, HBD 6, PSA 152.51, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCNCc3ccccc3)cccc21
InChIKey: GNYWHYVCSWQFNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.6, ALogP 4.03, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CC(C)[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)C(=O)NO.Cl
InChIKey: OHDNVBNIQCIVSJ-UTONKHPSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.43, ALogP -0.1, HBA 7, HBD 5, PSA 149.26, QED 0.36
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIKey: SVVPWFQAOJGFRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 529.62, ALogP 4.07, HBA 7, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)N[C@H]4CC[C@H](O)CC4)ccc3C)cnc2N)s1
InChIKey: IRSBDEIZBPKIFF-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.6, ALogP 3.05, HBA 8, HBD 3, PSA 131.09, QED 0.53
Compound (SMILES): [N-]=[N+]=NCCOCCOCCOCCOCCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: JPQGUEOXKPUDRV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 696.61, ALogP 5.47, HBA 10, HBD 1, PSA 171.04, QED 0.06
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](N)(CC)CC2
InChIKey: WZHMUHKFXIPSLJ-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 525.66, ALogP 3.17, HBA 10, HBD 2, PSA 110.13, QED 0.35
Compound (SMILES): O=C(O)c1ccc2c(=O)c3ccc(Cl)cc3oc2c1
InChIKey: IQMAXXLRMXXMHZ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1
InChIKey: ABZHDFXOVJTJLQ-QHYCFBANSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 850.03, ALogP 7.56, HBA 9, HBD 5, PSA 156.46, QED 0.06
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nn2cccc12
InChIKey: DBIBYISKHBQVAL-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.45, ALogP 5.29, HBA 7, HBD 1, PSA 99.03, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)N2CC3(COC3)C2)nn1C1CCCC1
InChIKey: OOKDKMPQCBMCCM-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 5892 nM (pChEMBL 5.230000019073486)
Descriptors: MW 579.74, ALogP 3.91, HBA 8, HBD 1, PSA 98.16, QED 0.43
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(F)c1
InChIKey: CEHQOJQOJPQSQF-YFUYRHFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1ccc(Cl)cc1
InChIKey: GQRQVKBGOCGKHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 337.77, ALogP 3.95, HBA 5, HBD 1, PSA 79.03, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: VFUSOVNUCLAYBM-VMLCMGRWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.08, ALogP 5.42, HBA 6, HBD 3, PSA 89.18, QED 0.26
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CN3CCN(c4cc(=O)[nH]c5ccc(F)cc45)CC3)n2)cc1
InChIKey: SDBCUABBOASHHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 295.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 477.57, ALogP 3.86, HBA 6, HBD 2, PSA 81.33, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12)c1ccccc1Cl
InChIKey: WZQMWKFNTLYORF-JFLMPSFJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.89, ALogP 5.22, HBA 4, HBD 3, PSA 90.79, QED 0.29
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIKey: HXLMLFBCFQVPOP-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.46, ALogP 2.03, HBA 8, HBD 1, PSA 101.72, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
InChIKey: BVVBEIKGHNTLIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 469.56, ALogP 4.47, HBA 5, HBD 1, PSA 68.06, QED 0.41
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)c1ccccc1
InChIKey: FQHQUDORUUSLIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 4.34, HBA 7, HBD 2, PSA 96.81, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(OCCN4CCOCC4)c(=O)n3c2)c1
InChIKey: FESMLQOYIHWLTL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 511.62, ALogP 2.56, HBA 10, HBD 1, PSA 89.8, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3Cl)n2)C[C@@H]1O
InChIKey: UKXNNPGADCVLBH-CLCXKQKWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: FKFCCMODCUOPOM-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.15, ALogP 2.48, HBA 6, HBD 2, PSA 95.64, QED 0.71
Compound (SMILES): FC(F)(F)c1cc(Cl)ccc1OCc1cccc(-c2nnn[nH]2)c1
InChIKey: IDBAHGGOABSELF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.72, ALogP 4.12, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): Cc1ccc(C(C)(C)C)c(OCc2cccc(C(=O)O)c2)c1
InChIKey: CVIOXCHPWOASIA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.38, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)c1ccc2c(=O)c3cccc(Cl)c3oc2c1
InChIKey: FXBPJOLPWBVLLT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 274.66, ALogP 3.3, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1c(-c2ccc(F)cc2F)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: HAAMZKGAFWSTEB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 501.48, ALogP 5.36, HBA 4, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CC(C)c1cc(F)cc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: DVCOSEWTNRTCRO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 472.54, ALogP 3.38, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O=C1C(Cc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1ccccc1
InChIKey: YMXICBFHJAOJDK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.4, ALogP 4.2, HBA 4, HBD 0, PSA 75.81, QED 0.5
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C#N)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: NIZMVZZYKPVKJD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.4, ALogP 2.48, HBA 8, HBD 1, PSA 97.35, QED 0.75
Compound (SMILES): O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: SXFRVTNEKMZFOT-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.65, ALogP 5.56, HBA 3, HBD 3, PSA 44.29, QED 0.24
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccccc3Br)c2C1=O
InChIKey: NEIODWUCCZANRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 617.5, ALogP 4.08, HBA 6, HBD 2, PSA 111.81, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1
InChIKey: QHPDCMDQHXVCFX-MFOYZWKCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 6162 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.79, ALogP 1.75, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): O=c1[nH]cc(Nc2ccc(F)cc2)cc1-c1cccc2[nH]ccc12
InChIKey: YUTZHHXXLJQXIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.34, ALogP 4.41, HBA 2, HBD 3, PSA 60.68, QED 0.52
Compound (SMILES): O=C(O)CCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: LCKAAHOOHDNXEQ-IQRFUGTFSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.42, ALogP -0.45, HBA 10, HBD 5, PSA 167.39, QED 0.33
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)Oc2cc(/C=C/c3ccc(O)cc3O)cc(O)c2-c2cc(C)cc(-c3ccc(O)cc3O)c2)c1O
InChIKey: GJCIXVGYFKHBKT-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) assessed as reduction in pNP formation using pNPP as substrate by absorbance based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 646.69, ALogP 8.17, HBA 9, HBD 7, PSA 167.91, QED 0.04
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: GFKIQMUUYHDKCS-LHSJRXKWSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.26, HBA 5, HBD 3, PSA 85.69, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(-c2cccc(CO)c2)cc1)C(=O)O
InChIKey: KVPUWFWLNMJEMR-FQEVSTJZSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 387.5, ALogP 3.55, HBA 4, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(C3CCCCC3)CC2)N1
InChIKey: VEVOIBSSLJVQBH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP 0.45, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)NO)C2=O
InChIKey: HBSAYEOMBARDFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.39, ALogP 2.54, HBA 5, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-KRFMAMIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: WQRWTLHMUPOEAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.45, ALogP 2.94, HBA 7, HBD 2, PSA 110.39, QED 0.44
Compound (SMILES): O=C(O)c1cccc(COc2cc(Cl)cc(Cl)c2)c1
InChIKey: GIHRVJXKJWUGBA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl
InChIKey: RHPDEYIVLYNXPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.77, ALogP 2.92, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2cc(OC)cc(OC)c2)c1
InChIKey: AHRVJBMNQBAGPH-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.34, HBA 7, HBD 0, PSA 75.47, QED 0.62
Compound (SMILES): COc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
InChIKey: NTSRRTDSNYXRJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 565.66, ALogP 4.54, HBA 10, HBD 2, PSA 132.4, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](OC)CC2)c([C@@H](C)c2ccccc2)o1
InChIKey: JUMIVXBFUOSHAD-XIRDDKMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.48, ALogP 3.48, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2nccs2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: CPDSWMLDQHPUDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 610.56, ALogP 3.68, HBA 8, HBD 3, PSA 138.35, QED 0.31
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(I)cc1
InChIKey: WKEGIFUZFBNQGN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at GPR174 (unknown origin) expressed in HEK293 cells assessed as inhibition of PS-induced GPR174 signaling incubated for 15 mins by GloSensor assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.2, ALogP 3.37, HBA 2, HBD 2, PSA 37.2, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1OCc1[nH]c2nc(-c3ccccc3)nn2c(=O)c1C
InChIKey: XKBQJDMUVHWBMU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.84, ALogP 3.93, HBA 5, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): COc1cccc(Sc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: YPUJHVJXBOSJSG-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.31, ALogP 0.94, HBA 7, HBD 1, PSA 73.46, QED 0.67
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BOPKUYSMZZAJBQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1cccc2[nH]ncc12
InChIKey: CQISNHNOJSENBH-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 522.61, ALogP 3.96, HBA 5, HBD 3, PSA 120.08, QED 0.37
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccc(F)c43)C[C@@H]21
InChIKey: XNUPGPWBJNYPSC-PXFYCIBDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2ccc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: KSEDCMRCXJGJKD-YALDDLFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1106.36
Compound (SMILES): CC(C)CNC(=O)CCCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: HWZKKTIQTAYGEA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 6225.8 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.53, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: DGQZOGNJUMXTRN-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.39, ALogP 2.7, HBA 10, HBD 1, PSA 125.53, QED 0.47
Compound (SMILES): Br.CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1
InChIKey: NSKJIVVLCNCIJE-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCC(F)(F)C3)n2)CC1
InChIKey: FPNKHBPOWMRBSM-JHJVBQTASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.44, ALogP 2.93, HBA 6, HBD 3, PSA 102.16, QED 0.7
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4ccc[nH]c4=O)c3C(C1)C2
InChIKey: MFZFTIAUXVYCFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.14, ALogP 7.15, HBA 4, HBD 3, PSA 86.88, QED 0.17
Compound (SMILES): O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)(F)F
InChIKey: SZYMLIREAQIFIF-ZFWWWQNUSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 596.44, ALogP 3.88, HBA 8, HBD 2, PSA 130.55, QED 0.41
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N/OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GLBDEJALBVQFAO-CRUPZZKGSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.3, ALogP -0.95, HBA 11, HBD 6, PSA 222.36, QED 0.18
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
InChIKey: TUYFDXMSLBQEML-INUGWREMSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 (unknown origin) by sensor chip immobilization based surface plasmon resonance analysis
Measurement: Kd = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.52, ALogP 5.82, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)c(C)n2)cc1C(F)(F)F
InChIKey: RIBUYPLGZNPKLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.49, ALogP 5.05, HBA 5, HBD 3, PSA 104.7, QED 0.35
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)NO
InChIKey: SXQWPKQOZAFBIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.38, HBA 7, HBD 2, PSA 96.81, QED 0.49