lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cc1CCC(=O)O
InChIKey: KAXQEQMQRBQYCO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 477, ALogP 6.64, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)CC[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: WIUHRDSHXINRAW-SQHAQQRYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.69, ALogP 4.67, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1
InChIKey: OJTZZEFBILKBNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.4, ALogP 4.15, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IUYNZDZZDAFACN-QURZBVGQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1646.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@](C)(CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: KUZMGQHPALRXFY-WXHBROMSSA-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 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 2416.82
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: USWRDMVZJWDCCC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.87, ALogP 2.79, HBA 4, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIKey: IYRKKXSVEHZILX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 1 hour at room temp on a plate shaker.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc(OC)c1
InChIKey: MMEOEDRHLGZVSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.54, ALogP 4.17, HBA 8, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1
InChIKey: NFPOMEJEFHTCQD-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.5, ALogP 5.18, HBA 4, HBD 4, PSA 132.8, QED 0.27
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](NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OLKWRJPQIJONLL-JMLIYLCHSA-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 2662.08
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1
InChIKey: IKIRQGZBCVSRBG-LETXHRAUSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 897.09, ALogP -0.04, HBA 10, HBD 10, PSA 292, QED 0.05
Compound (SMILES): Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OLLRPTQZHVLIEA-IRXDYDNUSA-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 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZYEZUNLBRWLXJU-BRXGWDOISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1836.17
Compound (SMILES): O=S(=O)(c1ccc(CCCCC2CCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
InChIKey: SUBJBXQKBDAZCB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.72, ALogP 5.79, HBA 4, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): N#CN1CC[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIKey: JCQSDWYGPKZKOA-INIZCTEOSA-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): CN1C(=O)S/C(=C\c2cc(OCc3cn[nH]c3)c(O)cc2Br)C1=O
InChIKey: UGOGKOHCPIKXLA-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.25, ALogP 3.12, HBA 6, HBD 2, PSA 95.52, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(O)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SXUSRCLHSYUCKZ-VASOQDCPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 588.67, ALogP 3.92, HBA 8, HBD 5, PSA 184.57, QED 0.13
Compound (SMILES): CCO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: MAXNDLMVLPNMAO-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 482.67, ALogP 5.37, HBA 5, HBD 0, PSA 63.29, QED 0.51
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3ccccc3c2)C1
InChIKey: ZAJOVXHUHHARKS-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 387.49, ALogP 3.31, HBA 5, HBD 2, PSA 65.95, QED 0.57
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1C1CCCCC1
InChIKey: GXAKUDFZGVEXGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.27, ALogP 4.15, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIKey: FKHNBPVGERQXIT-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.5, ALogP 4.16, HBA 8, HBD 1, PSA 89.47, QED 0.5
Compound (SMILES): CC(C)COc1ncc(-c2n[nH]c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: HAEWEALGZATAAG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.89, ALogP 3, HBA 6, HBD 2, PSA 114.04, QED 0.63
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: YNXRXFSUFSBGFK-PHSANKKPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 516.6, ALogP 5.23, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MAPIIDSPEQGDQK-YWGIGJDSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1613.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIKey: YDRZUHFLQMRNQW-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 542.95, ALogP 7.92, HBA 5, HBD 0, PSA 52.71, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4ccc(C#N)s4)n[nH]3)cc2)CC1
InChIKey: IBPIKECWAQCODU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 2.006 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.48, ALogP 3.51, HBA 6, HBD 2, PSA 70.98, QED 0.74
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)NO)cc3)cccc12
InChIKey: FEZFVSIXKPZEDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal Flag/His-tagged HDAC1 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.65, ALogP 3.53, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): O=C1NCc2cc(S(=O)(=O)NCCNC/C=C/c3ccc(-c4cccnc4)cc3)ccc21
InChIKey: FGNJRJGIXHYFNF-HNQUOIGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 448.55, ALogP 2.57, HBA 5, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc(C(N)=O)cc3)c2n1
InChIKey: UJMLZLMHAPTWPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.39, ALogP 1.47, HBA 6, HBD 2, PSA 88.55, QED 0.72
Compound (SMILES): Cn1cc(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: UYMMSPWMWQCYDE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.48, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): NC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1N
InChIKey: UCNMNNLFLYZRLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.82, ALogP 5.08, HBA 4, HBD 3, PSA 107.44, QED 0.47
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIKey: JHJYXNVPAKOMKK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.35, ALogP 5.65, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2c(F)cc(F)c(OC)c2F)CC1
InChIKey: ZGPCSGMXQJWYGB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.5, ALogP 2.7, HBA 9, HBD 1, PSA 108.54, QED 0.51
Compound (SMILES): O=C(NO)C(c1ccc(-c2ccncn2)cc1)c1ccccc1F
InChIKey: ADGLKPIWGPUPAW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.33, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VPOMGGRTELOOPU-DAWSQMPPSA-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 5.301000118255615)
Descriptors: MW 2757.36
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccnc(C(F)(F)F)c1
InChIKey: HZZAGJRJFCCEQV-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 482.47, ALogP 4.1, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CC(C)c1ccc(CN2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: XFVIEGMDZJQTNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.47, ALogP 3.86, HBA 5, HBD 1, PSA 58.53, QED 0.72
Compound (SMILES): Nc1c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)[nH]c(=O)[nH]c1=O
InChIKey: VNXYLTMKFGULNK-TXEJJXNPSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.37, ALogP 1.1, HBA 4, HBD 4, PSA 120.84, QED 0.67
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1
InChIKey: PJTGSIKANITYOO-RCOXNQKVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 542.63, ALogP 2.84, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc3c(c2)CCCc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)sc2-3)[nH]1)C(C)C
InChIKey: YMHPVCSTGJZSOD-ZHTHUIBPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 853.87, ALogP 8.08, HBA 9, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIKey: RDKFZHCUVIEEEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6754 nM (pChEMBL 5.170000076293945)
Descriptors: MW 567.59, ALogP 5.76, HBA 7, HBD 3, PSA 109.58, QED 0.26
Compound (SMILES): N#Cc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: NWOMVXDBPQUWBI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.4, ALogP 2.76, HBA 8, HBD 1, PSA 118.61, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1
InChIKey: MGWKDAGJOFVZHC-YWZLYKJASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.53, ALogP 2.57, HBA 5, HBD 3, PSA 103.59, QED 0.69
Compound (SMILES): CN(C(=O)Nc1ccnc(N2Cc3ccccc3C2)c1)[C@@H]1CCN(C#N)C1
InChIKey: JVHRTQSMIMUFED-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.44, ALogP 2.62, HBA 5, HBD 1, PSA 75.5, QED 0.85
Compound (SMILES): CC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIKey: NRZCQSXULDROFZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.48, ALogP 4.54, HBA 7, HBD 1, PSA 93.17, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChIKey: UFFFDUINWKEBCZ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 615.67, ALogP 6.75, HBA 7, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): O=C(OC1C[N+]2(CCSc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: UZPYMOTZGCJVDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 474.65, ALogP 4.87, HBA 4, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(N)=O)c2)cnn1-c1ccc(Cl)cc1
InChIKey: SQNTZGCOENBRAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 368.82, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DLXBXWXDQRINHX-NEGXAPKNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1282.47
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: APPPIBHSMMZCLT-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.52, ALogP 0.23, HBA 7, HBD 2, PSA 111.95, QED 0.34
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: QUZLMKNNIUSREV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as increase in calcium mobilization
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 352.37, ALogP 3.59, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZAMNTCJDKWRFEU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.31, ALogP 5.74, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): C[C@H]1CC[C@@H]2C(CCCC2(C)C)[C@]1(C)c1cc(O)ccc1O
InChIKey: QZQIXTGRFCHXKL-VVFSEIMASA-N
Target: Nucleoside diphosphate phosphatase ENTPD5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75356
Assay: Inhibition of human recombinant ENTPD5 expressed in insect cells assessed as reduction in UDP hydrolysis incubated for 1 hr in presence of UMP, GTP and ATP by Escherichia coli UMP kinase pyrH catalyzed UMP phosphorylation coupled luciferase assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.46, ALogP 5.23, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQHRRSZKEZBDIF-ATBIKKEQSA-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 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2959.51
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: WYUBUECXXSJUPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 620.03, ALogP 7.07, HBA 7, HBD 2, PSA 92.51, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1OC
InChIKey: HUDLHXYNACPDGC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.06, ALogP 4.71, HBA 7, HBD 1, PSA 76.41, QED 0.44
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4cccc(C(N)=O)c4)cc3c2=O)c1
InChIKey: DZEVZXZRKBIXAR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.48, ALogP 3.42, HBA 6, HBD 1, PSA 96.44, QED 0.49
Compound (SMILES): C[C@@]12CN(c3ccccc3)c3ccccc3[C@@H]1CCN2
InChIKey: OHCPINQLTJGNRS-FUHWJXTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human recombinant DAT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3SC)CC2)cc1Cl
InChIKey: CZTLKMFTUWCPPK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 391.92, ALogP 4.32, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCC(C)C(=O)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIKey: YGPBFOIHDMNOGN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Plasma-based Clot Lysis Assay: The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by selected test compounds.The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were serially diluted in 0.5% acetic acid/50% DMSO. 1 μL aliquots of these solutions were placed into 384 well microplates (Greiner, black, transparent bottom), followed by 30 μL of diluted human citrated plasma (platelet-poor, final concentration: 5%; supplemented with fibrinogen, final concentration: 3 μM; dilution buffer: 20 mM HEPES, 150 mM NaCl, 0.01% Brij (pH 7)). The reactions were started by addition of 20 μL of CaCl2 (final concentration: 10 mM), and tPA (tissue plasminogen activator, final concentration: 0.2 nM) in dilution buffer, followed by an additional volume of 20 μL dilution buffer for improved mixing. The reactions were incubated at 37° C. Clot formation and degradation was monitored spectrophotometrically by kinetic optical density measurements at 405 nm. IC50 values were determined by comparing the resulting time courses with the time course of a blank control reaction.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.38, ALogP 1.72, HBA 5, HBD 2, PSA 79.26, QED 0.84
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCNC(=O)CNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIKey: JVIITDLFNRFHSR-QLKFWGTOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia coli cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 869.85, ALogP 4.98, HBA 14, HBD 4, PSA 226.83, QED 0.13
Compound (SMILES): Cn1cc(-c2ccc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c2)cn1
InChIKey: AAUJAYLNXWDMDN-CYBMUJFWSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: SEMIHJOCKBTUES-ROJLCIKYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 756.79, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.04
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C(=O)O)c3ccccc23)c2ccccc21
InChIKey: UCIYPTLBFXMREA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 5.91, HBA 3, HBD 1, PSA 59.3, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: NISAXKXHLZSCSV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 469.53, ALogP 3.61, HBA 8, HBD 1, PSA 111.35, QED 0.41
Compound (SMILES): O=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1
InChIKey: KDYTWERDQRTOBQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 586.54, ALogP 7.87, HBA 5, HBD 1, PSA 73.46, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)NC2(C(N)=O)CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: PYLBJXGNJUGURA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.95, ALogP 4.38, HBA 4, HBD 3, PSA 101.29, QED 0.52
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIKey: IPXOEJLZCIZKQP-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.31, ALogP 2.52, HBA 4, HBD 2, PSA 84.81, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H]3C(=O)O)c3ccccc23)cc1
InChIKey: IGBCLYVNLPKDFX-OAQYLSRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.49, ALogP 3.7, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Fc1cccc2c1C(C1CCNCC1)n1cncc1-2
InChIKey: UMMVVKFGBWXAIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 2.59, HBA 3, HBD 1, PSA 29.85, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cn1
InChIKey: INJQZZMAXPXFPG-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 610.66, ALogP 4.25, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1
InChIKey: VKPWNCIKBOEMOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 6655 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FBRJOSKSCYKYLF-IJLUTSLNSA-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 306.36, ALogP 2.43, HBA 4, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIKey: LUHBUKXZMCITBQ-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 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 515.39, ALogP 3.81, HBA 6, HBD 3, PSA 132.18, QED 0.44
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: HVXLVAGINMVERE-RELWKKBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 2.69, HBA 5, HBD 3, PSA 107.86, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GCOJNVSSODRPBC-LZUDCTEISA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells homogenate incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1598.02
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: ZLHRZIISTNYGJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.47, ALogP 3.44, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C[C@@H]1CCN(C[C@@H]2CO2)C1
InChIKey: JWIDCHOLAUUIOS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 90.96, QED 0.66
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: FSBNPJYGIOIOPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.61, ALogP 4.36, HBA 5, HBD 2, PSA 101.03, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncc(Br)nc1O)C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIKey: ZQBVMKBDNZGGFZ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.08, ALogP 4.3, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C
InChIKey: LYAOPUXRPJKSKW-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 557.7, ALogP 4.2, HBA 8, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCOC(=O)NCCC(=O)NCCCCc1ccccc1
InChIKey: SWHATJDJPBEDRU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 2.26, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3cccc(-c4nnn[nH]4)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HNWQWGSJGNAJGM-QNEVLQDUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 657.94, ALogP 8.23, HBA 7, HBD 3, PSA 113.02, QED 0.16
Compound (SMILES): CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12
InChIKey: NOVVKTYAIMJVHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.81, ALogP 4.59, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(OC)cc43)cc2)c1
InChIKey: QZUDUQOBGBREAK-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.46, ALogP 3.43, HBA 6, HBD 4, PSA 130.15, QED 0.42