lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])[O-])P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIKey: MPGGMSSLQRFXRP-DRLFUFNGSA-K
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human GST tagged GGPPs expressed in Escherichia coli BL21 gold cells using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CCC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: KBHBYJJWABADGJ-ICQXYBJGSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 673.86, ALogP 4.44, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YWTIZNJLNUJDKY-KHBQZPANSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 584.78, ALogP 3.11, HBA 6, HBD 4, PSA 147.46, QED 0.25
Compound (SMILES): C=CC(=O)N(c1ccc(Cl)c(Cl)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: YTLYQVHFWWYKJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 517.41, ALogP 4.9, HBA 7, HBD 0, PSA 77.02, QED 0.3
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(N)cc4)CC3)cc2)O1
InChIKey: OKOUKECKRSIQIW-SHQCIBLASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 514.45, ALogP 5.57, HBA 6, HBD 1, PSA 60.19, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(Oc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OVVJELJLEMPMLR-UBEDBUPSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.42, ALogP -0.96, HBA 12, HBD 4, PSA 197.93, QED 0.37
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN(C)C
InChIKey: VXEZXLXELVGWGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 561.58, ALogP 5.58, HBA 7, HBD 1, PSA 89.99, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: IRWHAWAGSJVGCV-ZIAGYGMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.34, HBA 4, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC[C@H](C)C[C@H](C)C[C@H](CO)C[C@@H](C)/C=C(C)/C=C(C)/C=C/C=C/C(=O)N1CCCC(O)C1=O
InChIKey: ILIRNOFAKGDUJL-DINPGYPASA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 473.7, ALogP 5.6, HBA 4, HBD 2, PSA 77.84, QED 0.27
Compound (SMILES): NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIKey: WEPGGNXWWVQUNN-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.56, ALogP 3.39, HBA 4, HBD 2, PSA 88.32, QED 0.48
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(O)CN)nc12
InChIKey: VCYCKELPCQACED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.58, ALogP 3.56, HBA 8, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): N#Cc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIKey: KIOUPKIABVXLGJ-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.4, ALogP 2.59, HBA 4, HBD 3, PSA 127.49, QED 0.61
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: SBSAFGQHTDAWEI-ZXRKZBAXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 849.15, ALogP 4.51, HBA 8, HBD 5, PSA 189.23, QED 0.09
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC4CC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: IIVRURVOTPPDFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.49, ALogP 3.87, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZIDFYXVTCXLOGQ-SGACFCDWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1385.5
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3cc(Cl)ccc3F)[C@H]2C1
InChIKey: GHNFOWXDBIRISI-RNCFNFMXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.74, ALogP 2.5, HBA 3, HBD 1, PSA 59.37, QED 0.81
Compound (SMILES): Nc1ccc(CNC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: WFJPCFXBNDWOKM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of CypD (unknown origin) PPIase activity using N-Suc-AAPF-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by chymotrypsin addition and further incubation for 4 mins followed by substrate addition
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 0.92, HBA 4, HBD 2, PSA 92.5, QED 0.64
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIKey: REKSFCCYDQMSIN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant N-terminal human GST-tagged CK1delta (1 to 294 residues) expressed in Escherichia coli using RKKKAEpSVASLTSQCSYSS peptide as substrate after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CNc1cc(-c2ccc3cnn(Cc4ccc(F)c(F)c4)c3c2)cn(C)c1=O
InChIKey: FTMYVTFONZADMN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.4, ALogP 3.77, HBA 5, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C(F)(F)F)ccc2n1C
InChIKey: GCOFRTZTSZTVBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.53, ALogP 6.99, HBA 6, HBD 2, PSA 101.9, QED 0.21
Compound (SMILES): O=C(CCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: JFBFIAKBXZTFMF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.88, ALogP 4.49, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(C3CCOCC3)c2)nc2[nH]ccc12
InChIKey: PJEJQXHHPZXRCG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.47, ALogP 4.24, HBA 8, HBD 3, PSA 109.75, QED 0.38
Compound (SMILES): COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccco2)cc1OC
InChIKey: OSQVIRTUHGZGNS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 3.46, HBA 6, HBD 1, PSA 76.83, QED 0.72
Compound (SMILES): NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: JIDAAAKXNOYZFP-SFHVURJKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.53, ALogP 2.52, HBA 7, HBD 2, PSA 99.28, QED 0.45
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: QIVQCXKNBIGZSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.37, ALogP 1.48, HBA 5, HBD 3, PSA 116.03, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: GNBGSOPUQVPRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F
InChIKey: LZQVQCAIOFNYFL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.25, ALogP 3.38, HBA 5, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OCCF)CC3)nnc1-c1ccccc1
InChIKey: GZPSXBZOGITRGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.72, ALogP 5.7, HBA 7, HBD 0, PSA 46.42, QED 0.25
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXLRFJOAYVJLSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.644 nM (pChEMBL 9.1899995803833)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1
InChIKey: XHQOFWMFUCKWSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.56, ALogP 5.93, HBA 3, HBD 1, PSA 22.27, QED 0.4
Compound (SMILES): COC[C@@H]1NC(=O)c2ccnn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: SJZLWCPLPKVMNO-FSDPBTBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.66, ALogP 0.79, HBA 9, HBD 3, PSA 153.18, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1)NO
InChIKey: OKQNHJGRXGVJQM-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.4, ALogP 3.85, HBA 4, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O
InChIKey: KTPNOPZZJXJLIG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 330.39, ALogP 0.99, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCS(=O)(=O)CC1
InChIKey: SKHMYKMFLKIBNN-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.88, ALogP 1.59, HBA 4, HBD 2, PSA 99.34, QED 0.82
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1
InChIKey: UOIRIVMNHZLVFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 444.5, ALogP 4.7, HBA 7, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(C3CC3)n2)c1
InChIKey: ARFNZMHKBPTBLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 758.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): Cc1nc2c([N+](=O)[O-])cccc2c(=O)[nH]1
InChIKey: XTJVJOAIAAVWAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.17, ALogP 1.14, HBA 4, HBD 1, PSA 88.89, QED 0.56
Compound (SMILES): Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)n1
InChIKey: OJKZHSISTGCJEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.84, ALogP 5.1, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VUSGQLSFNQZSNK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 372.47, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: VOBIQRPSYZNNBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 38170 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.42, ALogP 3.63, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12
InChIKey: DNYWFHXEMAGZGI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SVRQKQVVFBNVEJ-SJXFDDIFSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2689.15
Compound (SMILES): COc1cc2c(Nc3cc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)ccc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: PXYJBEALIXOXDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) T790M/L858R/C797S mutant expressed in baculovirus expression system using poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 660.75, ALogP 6.58, HBA 8, HBD 2, PSA 108.92, QED 0.17
Compound (SMILES): COc1ccc(-c2cnc3c(c2)c(NC(=O)c2cccnc2)cn3C)cc1OC
InChIKey: BMRPGMVOKRAWMO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.43, ALogP 3.9, HBA 6, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): CC1(Nc2nc(-c3c(F)cncc3F)nc3cnccc23)CC1
InChIKey: AGKTWDJQRYARQH-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.31, ALogP 3.33, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1
InChIKey: BZQYNPRVWNVUGR-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 66028.4 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.77, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCS(N)(=O)=O)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LZWZQBFESLSTEH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 3694 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.59, ALogP 2.11, HBA 9, HBD 3, PSA 149.94, QED 0.3
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2ccccc2)c2c3c(sc21)CC(C(C)(C)C)CC3
InChIKey: QQMGICHSYXCXOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.6, ALogP 5.93, HBA 6, HBD 0, PSA 60.92, QED 0.39
Compound (SMILES): CCCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: QNZLCVKKVKXZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 440.61, ALogP 3.56, HBA 5, HBD 2, PSA 104.97, QED 0.48
Compound (SMILES): Cl.Fc1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: YPUKBBREUZVRIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.37, ALogP 4.26, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNC4CCCC4)ccc3c2=O)cc1
InChIKey: KHXPXAKXEQDVJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.46, ALogP 4.38, HBA 5, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: ZIDCEAFVRIDUJO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 554.51, ALogP 3.86, HBA 5, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): CN(C)c1nc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc(C(F)(F)F)n1
InChIKey: LGFHMCLGHHDTIB-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.41, ALogP 2.76, HBA 7, HBD 3, PSA 110.27, QED 0.56
Compound (SMILES): Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1
InChIKey: GYJGAUOHVBBANG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)c2cc1OC
InChIKey: LPCVCKZMMSWJCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.54, ALogP 3.07, HBA 7, HBD 0, PSA 98.69, QED 0.58
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: QFVUVDBDFCTDSZ-ZSVZCQKCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2207.56
Compound (SMILES): Cl.Cl.N=C(N)NC(=O)Cn1ccc2c(Oc3cc(CN)cc(C(F)(F)F)n3)cccc21
InChIKey: GXWSMPIJCAGCQP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.37, ALogP 2.32, HBA 6, HBD 4, PSA 132.04, QED 0.38
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1
InChIKey: ZIMLKZKPNALXKK-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of UGT2B7 in human liver microsomes assessed as reduction in naloxone 3-glucuronidation by tandem mass spectrometry analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnnn2-c2ccc(CO)cc2)cc1
InChIKey: WTYAEYRSAHDFQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 344.4, ALogP 1.15, HBA 7, HBD 1, PSA 97.97, QED 0.75
Compound (SMILES): Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CYOOKDIMCAPJGV-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 470.44, ALogP 0.09, HBA 7, HBD 6, PSA 211.57, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1
InChIKey: XQTWIFXGUOETSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.33, ALogP 4.19, HBA 5, HBD 4, PSA 120.92, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2C)cc1
InChIKey: NMNHQRXXHSNWJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.46, ALogP 3.53, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)N1CCSc2ncccc21
InChIKey: GBUOJUTVCGZGRT-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.23, ALogP 4.13, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)cc2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: BRFSWVSMGRVPBJ-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 581.59, ALogP 4.78, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc(-c3ccc(O)cc3)s2)c(N)c1C#N
InChIKey: KCCNLJWENULYKY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.5, ALogP 4.69, HBA 7, HBD 3, PSA 99.14, QED 0.56
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1CCc2ccccc21
InChIKey: YXKZLVVRGCYFQA-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 259.27, ALogP 1.06, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)CN1C(=O)NC(C)(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: FBGZQMGCOVSNDO-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.44, ALogP 1.29, HBA 5, HBD 2, PSA 126.64, QED 0.58
Compound (SMILES): N#CC1(c2cc(NS(=O)(=O)c3cc(Br)ccc3O)c(O)c(C(=O)O)c2)CCCCC1
InChIKey: LHQJNKXEQDMDIL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 495.35, ALogP 4.08, HBA 6, HBD 4, PSA 147.72, QED 0.46
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIKey: IQQXSBWTAXVZMJ-NQANJDNISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.71, ALogP 2.64, HBA 7, HBD 6, PSA 139.48, QED 0.28
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccc(Cl)c1
InChIKey: CUZSUUQIBJEZHR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 283.78, ALogP 2.57, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)C[C@@H](C)C4)cc12
InChIKey: HFAPATLFBWZATN-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.91, ALogP 5.74, HBA 4, HBD 1, PSA 66.63, QED 0.46
Compound (SMILES): CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: ACIARRDYJJFASA-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 434.85, ALogP 4.76, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CC(C)CCNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: GAQCUASAYUHWBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2ccccc2)s1
InChIKey: LDTBGHMSKIBXGV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QFTQBBHOENZAKG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.43, ALogP 1.83, HBA 7, HBD 2, PSA 110.96, QED 0.73
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: PLZNGFUUTCVSOM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MGPQQGTHSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: IJAOAINQBZFHMD-HHMZHPJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 843.77, ALogP 6.16, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: MFYLCAMJNGIULC-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): CCOc1ccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIKey: BUFVCEHINVKPEX-DFBJGRDBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.51, ALogP 4.89, HBA 6, HBD 0, PSA 80.38, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)cc1
InChIKey: KKUJHEKLDJIXPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.89, ALogP 4.23, HBA 7, HBD 1, PSA 118.26, QED 0.51
Compound (SMILES): CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: BREBAPWKZBSKLD-ZVBGSRNCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 340.81, ALogP 4.32, HBA 4, HBD 1, PSA 70.18, QED 0.84
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: NQIPTQNZLHTHOS-GJZGRUSLSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.25, ALogP 1.47, HBA 4, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): C=CCOC[C@H]1[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N1C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIKey: WKJRXMCRCKENJV-YRTUYQHASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.63, ALogP 4.54, HBA 5, HBD 1, PSA 85.3, QED 0.37
Compound (SMILES): N#CN1CC[C@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)OC[C@H](CC(N)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MRSXXYFEMRTFDC-HNNXBMFYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.91, ALogP 3.15, HBA 5, HBD 2, PSA 110.96, QED 0.72
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIKey: RRQDXVLCGBXZKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 43720 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.47, ALogP 3.37, HBA 5, HBD 1, PSA 78.13, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)c(F)c1
InChIKey: SCGOWAWXDBKSKZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.5, ALogP 3.83, HBA 7, HBD 2, PSA 104.29, QED 0.45