lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: UBFOSPYXKGYALT-AYOQOUSVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.63, ALogP 1.53, HBA 8, HBD 4, PSA 163.37, QED 0.26
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc21
InChIKey: YWJJMGOABBHKMZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.24, ALogP 3.92, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): Cc1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C
InChIKey: JABLEWAOICNLML-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.48, ALogP 4.98, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): Nc1nc2c(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)cccc2s1
InChIKey: IZRVAAWMOPBZGL-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.56, ALogP 5.67, HBA 7, HBD 4, PSA 104.54, QED 0.25
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C(F)(F)F)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: HWIZBOHBWFRCFE-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.75, ALogP 2.58, HBA 6, HBD 1, PSA 81.29, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-CUBQBAPOSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.632 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: BDNQEZGZWYFOSD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(=O)OC(C)(C)C)c2)CC1.Cl
InChIKey: DKRSHAROIQQHML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.61, ALogP 4.58, HBA 6, HBD 1, PSA 71.11, QED 0.43
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C1CC1
InChIKey: OPWUGHBNYWNIAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 2.45, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CC(C)(F)CCCNc1ncc(C(N)=O)c(NC2(CO)CC2)n1
InChIKey: UXVFUQUYAYWCMO-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse NNMT using nicotinamide as substrate incubated for 2 hrs in presence of S-5'adenosyl-L-methionine by RapidFire Mass spectroscopy
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.39, ALogP 1.45, HBA 6, HBD 4, PSA 113.16, QED 0.51
Compound (SMILES): O=C(NCc1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: XCOPXJUWALYDIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.34, ALogP 5.52, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C#CC(C)N(O)C(N)=O)c2)c(C(F)(F)F)c1
InChIKey: RNKLLMNQYDATBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.4, ALogP 3.15, HBA 4, HBD 3, PSA 104.89, QED 0.38
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIKey: WZAVWVAEARSISR-HOCLYGCPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.43, ALogP 1.6, HBA 6, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2c(c1)CCC2)C(=O)NC
InChIKey: MHQJDNZHPIZRRV-HBMCJLEFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of TNF-induced MMP2 isolated from human HT-1080 cell medium by fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.56, ALogP 2.31, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: BGKOSYHFXSNRLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UFHPHHKVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCOCC1
InChIKey: MEVRIMXMUOQIOW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-uPA ATF protein-protein interaction measured after 30 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.5, ALogP 5.1, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIKey: PIDFACDPHSZEFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 112.14, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: XJKVPKPXYHLAKR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 563.73, ALogP 5.58, HBA 9, HBD 4, PSA 133.92, QED 0.21
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: NSWALTCZHOQNQR-LYJBFAKLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 707.84, ALogP 6.12, HBA 8, HBD 3, PSA 146.95, QED 0.08
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCNC4)nc2n2cc(C(C)C)nc12
InChIKey: HKKFFWNWVBAQRC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.5, ALogP 3.7, HBA 8, HBD 2, PSA 97.1, QED 0.49
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIKey: UWWMLSOJAKHPMN-GEYIUBJWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Covalent inhibition of GRK5 (unknown origin) using porcine brain tubulin as substrate by [gamma32P]ATP based radiometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 476.96, ALogP 4.79, HBA 3, HBD 4, PSA 103.09, QED 0.3
Compound (SMILES): CC(C)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: QAJSSTGAGZUFTN-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(C)c3)oc12
InChIKey: JXWSDBRXIIKCBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 377.4, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): C[C@@H](CNC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: OQBCPXWUSRXRRH-OKZBNKHCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.95, ALogP 6.37, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(N)c1C(C)(C)C
InChIKey: KKFMYYFJMOSDSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 324.47, ALogP 2.45, HBA 5, HBD 3, PSA 93.17, QED 0.67
Compound (SMILES): CCn1c(C(N)=O)cc2c1-c1ccncc1OC2(C)C
InChIKey: HAUGVIAEKSQIGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of haspin in human SW620 cells assessed as reduction in IFNgamma-induced H3T3 phosphorylation pre-incubated for 1 hr before IFNgamma stimulation for 3 hrs by Western blot analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 271.32, ALogP 2.3, HBA 4, HBD 1, PSA 70.14, QED 0.91
Compound (SMILES): c1cc2c(cn1)CC[C@@H]1CNCCN21
InChIKey: RHUYPYGEUQRZCB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: KVMSGNPTEGWHND-DANFTSOSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 768.92, ALogP 2.91, HBA 12, HBD 4, PSA 190.45, QED 0.14
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: GYRWNPFZHGOCEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.7, ALogP 4.54, HBA 10, HBD 2, PSA 136.81, QED 0.25
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: NXDUMPYMUKPEOR-XCBLFTOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: FSVHZBFBOZBJDY-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-fusion tagged human SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 56440 nM (pChEMBL 4.25)
Descriptors: MW 365.17, ALogP 3.88, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: ANFIAXRLHATBLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): NCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XLYDHUOLVOCOQD-CIVUBGFFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 543.65, ALogP 0.27, HBA 13, HBD 5, PSA 217.8, QED 0.18
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AFDFLEMNTOCMSC-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1100.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: BNPGIDHMSRTRRI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 409.57, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
InChIKey: ZUEOJNMLMFIUIJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 567.72, ALogP 4.9, HBA 6, HBD 2, PSA 96.33, QED 0.26
Compound (SMILES): CC(C)(O)C1CCN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: CVCGZRHVSJZEIE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 562.73, ALogP 5.06, HBA 8, HBD 1, PSA 75.38, QED 0.34
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: GIMBMCWWMCJLRR-XDEFTROLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 793.02, ALogP 11.58, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]2(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: IBTRCLBRWLEXOC-FHFKDPIJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1715.07
Compound (SMILES): CCn1cc(-n2ncc3cc(Cl)c(C4CCN(C5(C)COC5)CC4)cc32)cn1
InChIKey: COWVIHDYFDGXET-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.93, ALogP 3.86, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): Oc1ccc(-n2cc(-c3cc4ccccc4cn3)nn2)cc1
InChIKey: DPAFWOVBKGXZPP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 288.31, ALogP 3.19, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: PJKJUMXCCOXVCF-BXQJWLGOSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1915.15
Compound (SMILES): COc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: CVDRGHAYCSOQSD-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.65, ALogP 5.91, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCCNc1nc(C#Cc2ccc(F)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: FOXPDRZFJUMWPE-YWNJHDJRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human A2A receptor expressed in HEK293 cells assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.53, ALogP 1.28, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): COc1ccc(-n2ncc3cnc(N[C@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: HYPNQYDPSSZBME-OLZOCXBDSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(OC)c3nc(C4CC4)nn23)cc1
InChIKey: AJRRMDUYCUTQSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.35, ALogP 3.07, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(Cl)cn2)n1
InChIKey: YHJMLBXVPBRZTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 7313 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.85, ALogP 2.72, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccoc1
InChIKey: KZECJTRTXIDCQE-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.63, ALogP 3.7, HBA 11, HBD 2, PSA 126.47, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
InChIKey: VORPELBVCZFEBS-WDYNHAJCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 518.7, ALogP 4.22, HBA 5, HBD 3, PSA 84.91, QED 0.32
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)Cc1ccccc1)C(C)C
InChIKey: XUXGTJYADJIXRL-GHWSHJPCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1093.34
Compound (SMILES): Cc1ccncc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIKey: ZOJQRMPTLPHXJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.56, ALogP 2.51, HBA 7, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cccnc1)C1CCOCC1
InChIKey: JDLJYGPMDCDJIR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.31, ALogP 3.4, HBA 4, HBD 3, PSA 92.35, QED 0.67
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cncc4[nH]3)n[nH]c2cn1
InChIKey: FCWIKUQHHJLOJA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIKey: DOWDXHPJHMIQFH-VYAADSEWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.62, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.47
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: UXWHSDBJWJSFDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 609.57, ALogP 7.09, HBA 8, HBD 1, PSA 97.92, QED 0.2
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCC(C)(C)O)cn1
InChIKey: LDHKDJPQTITGJF-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.47, ALogP 2.88, HBA 9, HBD 1, PSA 99.59, QED 0.49
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)C[C@H]2C1
InChIKey: AJLIZRPXUITHRW-KDURUIRLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 523.42, ALogP 6.52, HBA 5, HBD 1, PSA 70.84, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): CC(O)c1nccn1Cc1ccc(C#Cc2ccccc2)cc1
InChIKey: WCWOCKJEECIAKP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.38, ALogP 3.38, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: QVDXBJPUGWRGSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 478.48, ALogP 0.73, HBA 6, HBD 2, PSA 135.33, QED 0.49
Compound (SMILES): CN(C)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: WVLZJXMLPVNYEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 541.7, ALogP 6.79, HBA 6, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): Cc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: FRGAZFAUGGQURK-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 426.52, ALogP 2.99, HBA 7, HBD 2, PSA 106.56, QED 0.36
Compound (SMILES): CCCCCn1nc(C(=O)N[C@@H](C(=O)OC)C(C)C)cc1C(C)(C)C
InChIKey: GKSCNTBYTYTZDO-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 351.49, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1
InChIKey: YEFYCSKFDBXSSK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.45, ALogP 4.36, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1
InChIKey: VSKPQPVBEFIGBJ-GICMACPYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.49, ALogP 3.44, HBA 6, HBD 2, PSA 86, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(C(F)(F)F)cc1)c1sccc1C
InChIKey: ZBIJKNQBLOSRQH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 522.66, ALogP 5.88, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)ccc3F)ccc12
InChIKey: JAGMTIHBKYCQBD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: NGJBRPPVGFMCBK-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1176.43
Compound (SMILES): COCCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: GOJFZCQOJWYBJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): COc1ccc(-c2noc(CC(=O)Nc3ccc(NC(=O)Cc4onc(-c5ccc(OC)cc5)c4-c4ccc(OC)cc4)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: OVLYYCNGRSNYSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 750.81, ALogP 8.73, HBA 10, HBD 2, PSA 147.18, QED 0.11
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: HZFIYRDDQFZUSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 96.16, QED 0.74
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: OISGDSNHYNQFQH-KOSHJBKYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.58, ALogP 4.36, HBA 4, HBD 2, PSA 82.53, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC[C@@H](C)CO)CC3)nc12
InChIKey: XUEPZMOPXCQOLW-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.45, ALogP 2.28, HBA 9, HBD 1, PSA 112.25, QED 0.56
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: LYTDEKVGZAHDBW-VOYMCKRGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 393.49, ALogP 6.63, HBA 1, HBD 2, PSA 53.09, QED 0.29
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1
InChIKey: LLZDDETUMYCFPV-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.37, ALogP 2.91, HBA 7, HBD 1, PSA 120.23, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(N(C)C)cc4)cc23)c1F
InChIKey: WUVZYAXXTAVISU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.54, ALogP 4.35, HBA 6, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H](/N=C(/NC2CCCCC2)SCC2=CSC3=NC(C)(C)CN23)CC1
InChIKey: HTRADHDPEWKPQU-KWQFAZJVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in HOS cells assessed as decrease in SDF1-induced calcium influx incubated for 15 mins followed by SDF1 stimulation and measured after 90 sec by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 779.09, ALogP 3.28, HBA 11, HBD 5, PSA 174.85, QED 0.07
Compound (SMILES): O=C(NCCN=C=S)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: IAJANXMZOLXCTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.43, ALogP 6.44, HBA 6, HBD 2, PSA 96.86, QED 0.17
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCc4ccccc4C3)cc2)coc2cc(OCCCCN3CCc4ccccc4C3)cc(O)c12
InChIKey: OKOIPODBGJKFGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 644.81, ALogP 7.6, HBA 7, HBD 1, PSA 75.38, QED 0.13
Compound (SMILES): COCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: YEGYDXAGGLLELC-IRJFHVNHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.59, ALogP 4.04, HBA 7, HBD 3, PSA 109.24, QED 0.51
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2n1
InChIKey: CDJLRYMLFYWTLQ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CC(CCO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: XFDYBFPHJWEVAA-RXUYWNQFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.9, ALogP 0.75, HBA 11, HBD 6, PSA 192.31, QED 0.2
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNCc1ccccc1
InChIKey: UIAHSQRUFROBRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.55, ALogP 5.09, HBA 4, HBD 1, PSA 43.26, QED 0.43
Compound (SMILES): CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIKey: VTAFHTQEZCYBMH-MCDYILNGSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.48, ALogP 6.65, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): N#Cc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIKey: HTNQYVUPMKKVPR-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.37, ALogP 3.82, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZSNUMVKUUMGBTC-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.43, ALogP -0.22, HBA 7, HBD 3, PSA 141.28, QED 0.39
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CCOCC1
InChIKey: NHRRDTFUEOQFMJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 483.52, ALogP 5.05, HBA 8, HBD 2, PSA 94.32, QED 0.49
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: JSMKGULQUXOQQZ-JSHGDEIRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1176.43
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3s1)CC2
InChIKey: BVNDJEHETZIZCV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSKalpha S449A mutant (2 to 3nd residues) using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.93, ALogP 4.72, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1O)[C@@H](C(N)=O)c1ccccc1
InChIKey: RJQVGHLPISEKIW-SPLOXXLWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR ligand binding domain incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.42, ALogP 4.1, HBA 3, HBD 2, PSA 83.63, QED 0.64
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HLPOFVRAROIJLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR T790M/L858R mutant (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 654.76, ALogP 5.84, HBA 10, HBD 3, PSA 121.13, QED 0.13
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)C1
InChIKey: VDZGKQXWDBAGMR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.31, ALogP 3.58, HBA 6, HBD 2, PSA 71.48, QED 0.71
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)CN(C)C)c(C=O)nc32)ncc1C#N
InChIKey: SQYFEWJBHLEALW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.57, ALogP 1.69, HBA 9, HBD 1, PSA 140.99, QED 0.37
Compound (SMILES): Nc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: TXPOSODBCCBORG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): COc1ccccc1CNc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: VZANYZHNRPIGPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.47, ALogP 3.05, HBA 6, HBD 2, PSA 85.25, QED 0.63