lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccsc12
InChIKey: NJZLFGQABZGTLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 707 nM (pChEMBL 6.151000022888184)
Descriptors: MW 551.64, ALogP 7.5, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: RTNIRCZBRPWNML-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.48, ALogP 4.69, HBA 2, HBD 0, PSA 16.35, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LNFNHVCQOOPPAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN1CCCC21
InChIKey: OCEINGJGFNLPGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: RHNYFVBEYUTJIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 266.3, ALogP 3.34, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ncn1
InChIKey: CPESCZFLOXZQBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.8, ALogP 5.77, HBA 5, HBD 3, PSA 88.17, QED 0.43
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2c3ccccc3ccc12
InChIKey: LKCMILIYGIVSBA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.32, ALogP 3.77, HBA 3, HBD 1, PSA 67, QED 0.5
Compound (SMILES): N#Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: XUKSENWYFUJEFK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.33, ALogP 3.3, HBA 4, HBD 2, PSA 74.73, QED 0.77
Compound (SMILES): Cc1cncc(-c2ccc3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: VDBZBBXSPQNDOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.48, ALogP 2.99, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(C)cc2)nn2c(C)cc(C)nc12
InChIKey: SEHCFLABJOYWDO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 349.48, ALogP 4.87, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): CCc1c(-c2cccc(C#N)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: WLCPPGGJXAQWON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 315.38, ALogP 4.14, HBA 4, HBD 2, PSA 82.93, QED 0.76
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
InChIKey: GCQRNJUDAAOEJK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.76, ALogP 3.65, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): Nc1ccc(C2=NN(C3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1
InChIKey: WXZDBSUEQSNNNB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GluA2Qflip isoform (unknown origin) expressed in HEK293 cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.28, ALogP 2.63, HBA 7, HBD 1, PSA 98.74, QED 0.7
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: WGWFQALLKHTYFQ-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.59, ALogP 4.9, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccs3)c2C(=O)O)CO1
InChIKey: GSBRCMRXWNQFFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.52, ALogP 3.49, HBA 6, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O
InChIKey: NVJCNQUYVRGWIR-BBIJQLHNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1463.79
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CC4CCC3C4)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DYGLUVUVCNVFNM-JWMPSBNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 543.67, ALogP 3.84, HBA 10, HBD 3, PSA 123.14, QED 0.34
Compound (SMILES): CC(C)OC1CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1
InChIKey: SHCJWPROCIFQNA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.54, ALogP 3.97, HBA 8, HBD 1, PSA 103.19, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LEZUSEYAKFICPV-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1189.43
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nc2)C3)ccc2c1COC2=O
InChIKey: OPVMKKLHMBTPCD-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): COc1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: DXUYKSZGHSMVNI-XBXARRHUSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.55, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccsc3)n2n1
InChIKey: OJYINLHOEHUFHI-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 288.38, ALogP 2.64, HBA 6, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): COP(=O)(CC/C=C(\C)CO)CP(=O)(OC)OC
InChIKey: WBDWLPBTZIYMRG-UXBLZVDNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T effector cells mediated K562 cell lysis preincubated with K562 cells for 2 hrs followed by T effector cell addition measured after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.68, HBA 6, HBD 1, PSA 82.06, QED 0.52
Compound (SMILES): COc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: MOIHFYGKSJRYIE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]cc3C#N)c2cc1OC
InChIKey: OQUOJUDRDBAFJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 1.99, HBA 7, HBD 2, PSA 108.74, QED 0.76
Compound (SMILES): Nc1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: QYXVPNJZNICAHI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 286.32, ALogP 2.28, HBA 6, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)[C@H]2O
InChIKey: TUGWHBZURNWRDG-LNZAMEHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.46, ALogP -0.08, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: WXZCZWIDUOOCNG-CALJPSDSSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): O=C(c1csc(-c2cccnc2)n1)N1CCOCC1
InChIKey: SOIXRSCXYYNCSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 1.68, HBA 5, HBD 0, PSA 55.32, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c1
InChIKey: DGZYELJXFNQUAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): COc1cc(CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YLAPHXZIXJJZIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.06, ALogP 5.18, HBA 8, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): Cc1cc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n[nH]1
InChIKey: AHCBMZHRZKZRMY-PXNSSMCTSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 466.51, ALogP 3.29, HBA 6, HBD 3, PSA 97.5, QED 0.49
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2O
InChIKey: ABTOFZCPUPVFTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: YMKDVPXGDHCBRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.61, ALogP 4.66, HBA 8, HBD 4, PSA 120.09, QED 0.38
Compound (SMILES): CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1
InChIKey: JPCUWLVKAJJSLN-CYBMUJFWSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 0.43, HBA 5, HBD 4, PSA 113.68, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: KZVAPEDXJIAWSS-KEDSPCRTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1987.46
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: UAFSZWRCJFMEBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.95, ALogP 6.6, HBA 3, HBD 1, PSA 100.48, QED 0.2
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C(=O)CO3)ccc2c1COC2=O
InChIKey: RCNJOMUASKZMCI-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 468.51, ALogP 0.69, HBA 9, HBD 1, PSA 114.2, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCC4)c23)CC1
InChIKey: ZWZJNPPOVTYRFZ-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.48, ALogP 3.9, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: LXPKJJIZZNQVDP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 873.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 5.4, HBA 5, HBD 2, PSA 92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZUEIUQGEIFOZIJ-GCRLEYHISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.57, ALogP 3.32, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CN(c1ncc(C(N)=O)c2sc(-c3ccccc3)cc12)[C@H]1CCCNC1
InChIKey: QTKQQSVCNOBUED-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.49, ALogP 3.25, HBA 5, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: OWAPVYBGILLXPH-RUZZFIIFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 518.39, ALogP 1.94, HBA 10, HBD 3, PSA 122.39, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccnn4C)cc3n2)C[C@H](C)O1
InChIKey: SZQTVWKSEJRBCV-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.54, ALogP 2.54, HBA 9, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](N)C3)c2)nc(C(F)(F)F)c1
InChIKey: QOLRGZXXPUCRFH-FFXKMJQXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.37, ALogP 2.52, HBA 5, HBD 2, PSA 94.47, QED 0.85
Compound (SMILES): CCCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: KOVDRHIYPMJOOJ-QHCPKHFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.48, ALogP 4.98, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1
InChIKey: AUBIFSRYSKQIJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.39, ALogP 3.99, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: ACORHKINDKWCEN-MBQJPOQHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 774.52, ALogP 11.64, HBA 4, HBD 2, PSA 83.14, QED 0.19
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IFAQYKLFNVLYEE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.56, ALogP 5.37, HBA 6, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): Cc1cn2c(=O)n(-c3ccc(O)cc3)nc2c(N)n1
InChIKey: AJSWBABABMMWJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 257.25, ALogP 0.48, HBA 7, HBD 2, PSA 98.44, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: WZWSGIKJEHXDIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 294.4, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: PWGOJUSCXLZCQN-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.43, ALogP 0.58, HBA 12, HBD 3, PSA 148.92, QED 0.39
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CCOCC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: HLLKIMLVONAMSU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 397.36, ALogP 2.35, HBA 7, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](CC)C1
InChIKey: XWPKJWXXVQEOTC-STERQVHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.5, ALogP 3.45, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIKey: YJJQLXIDSMWSDE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.43, ALogP 2.87, HBA 6, HBD 3, PSA 127.61, QED 0.56
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2n1
InChIKey: SQQXZJVTMWCPKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: AGDIWSDYRLWGIC-OODQMOGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.62, ALogP 3.16, HBA 11, HBD 0, PSA 140.73, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLLBQNVGZMNZFA-NYYWCZLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 332.38, ALogP 1.99, HBA 4, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): O=C(Oc1ccccc1)c1c(-c2ccccc2)sc2c1CCCC2
InChIKey: XLWRSOKDLGQODT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.44, ALogP 5.51, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIKey: HBAPOFLCQDSXTE-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human PK-tagged GPR40 expressed in HEK293 cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.47, ALogP 5.16, HBA 6, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12
InChIKey: SHQSGQBSACDUQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 5.08, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): O=C(Nc1cccc(O)c1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: CMLCCTPKLYKIJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.45
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: BKBCOLUTTHSRPO-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 4.28, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): O=C(O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZNIUEAXVJPLCRH-DTQAZKPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.3, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc3oc(=O)ccc3c2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: XOKLEXHVYHSJAW-YSMPRRRNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 543.62, ALogP 5.58, HBA 5, HBD 1, PSA 91.6, QED 0.18
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: RQIGKOYANZNNEG-BGERDNNASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.42, ALogP 3.61, HBA 6, HBD 4, PSA 155.79, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=N)[C@@H]1O
InChIKey: WVCVQKHOYVCSCR-AABGKKOBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.55, ALogP 4.79, HBA 3, HBD 3, PSA 65.34, QED 0.24
Compound (SMILES): COc1cc(C2CC(c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: HWCHQLGZTBGQFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 618.7, ALogP 3.01, HBA 13, HBD 1, PSA 136, QED 0.38
Compound (SMILES): CNCCN1CC(OCc2cccc(OC(F)(F)F)c2)C1
InChIKey: AGYGNKYCFCWUIF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 304.31, ALogP 2.01, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: HUWFWFGYLSDNMK-SANMLTNESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5.205 nM (pChEMBL 8.279999732971191)
Descriptors: MW 521.66, ALogP 3.62, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1
InChIKey: VVZZHFMLRHJXTO-RXVVDRJESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.51, ALogP 2.98, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCOCCCCc2ccccc2)C1
InChIKey: QGNVJFHGWZQUHS-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.19, QED 0.31
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: JCLZXVHPTTWDHP-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 884.06, ALogP 4.29, HBA 8, HBD 4, PSA 169.91, QED 0.17
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Br)c(=O)[nH]2)c1
InChIKey: IIWWWULREDJDGH-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.28, ALogP 4.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JRMDWEXKSKVBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 371.4, ALogP 0.72, HBA 6, HBD 2, PSA 149.47, QED 0.56
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: LDJGDAAJDXCPEX-SBUREZEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: IOFPXKOUVACVHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: MXAZSKBTKUGBLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of iso glutaminyl cyclase (unknown origin)
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): CCn1c(C(=O)NCCCO)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: QYUUWAFGTLPTCK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 136.86 nM (pChEMBL 6.860000133514404)
Descriptors: MW 466.67, ALogP 4.94, HBA 4, HBD 3, PSA 74.49, QED 0.32
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@H](N(C)C)C2)c1O
InChIKey: UADSESNXJPFVMK-UMVBOHGHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.95, ALogP 3.14, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: OPHAPZIKCGUXLJ-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.5, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(C(=O)C5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: IXSQTDIQFDKYIS-NRFANRHFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of P110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 563.61, ALogP 3.59, HBA 8, HBD 1, PSA 123.49, QED 0.36
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: SOTOGKXMOXJSOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: RALHDDGWBVCPCL-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)n1
InChIKey: MKJAKFKVPAVBAI-DENIHFKCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.59, ALogP 4.43, HBA 6, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): NC(=O)CN1N=C(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: FVFSTIANXCVFFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.8, ALogP 1.6, HBA 5, HBD 2, PSA 114.09, QED 0.81
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: YZOXHXVVVMMYPW-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.57, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3)N1CC(O)C1
InChIKey: MNXGDJZVDYAHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.44, ALogP 2.23, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1)C(=O)O
InChIKey: GCSJWOJPWPYSCO-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.41, ALogP 4.35, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: MPKJZAQJACHFNL-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.79
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2s1)NO
InChIKey: MCQYSBXVOTVSFC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 45.55 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.95, ALogP 4.87, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): c1cncc(-c2ccccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: KWADIVBHEIDOTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 4.91, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@@H]1C[C@H]1CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: CVLZQDTWSWXSHI-CTNGQTDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.51, ALogP 3.85, HBA 3, HBD 2, PSA 71.92, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3Cl)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: JNUYPDCNIFATQY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 497.78, ALogP 7.87, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CC[N+](C)(C)C2.[I-]
InChIKey: YWASSVRYTISOMT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: UAOPMXFMGZKQAZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 317.35, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.61