lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NXGXODYDGLKSAM-UHFFFAOYSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-DLBZAZTESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N(C)C3CCN(C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: XJYUBWQEKFJNIY-VPUSJEBWSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.64, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): Clc1ccc(CSc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: OTAZVDJVZRRSKT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 302.79, ALogP 3.81, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.43, ALogP 2.9, HBA 4, HBD 1, PSA 75.29, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IKFBJGHQHMCZLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.31, ALogP 1.84, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(F)c(F)c5)ncnc43)C2)n1
InChIKey: ORKSQVXJLGIROJ-IYBDPMFKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.47, ALogP 3.55, HBA 7, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: MNRNPWKNUOBWBG-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2c(C(=O)N3CCCCC3)cc3ccc(OCc4ccccc4C(=O)O)cc32)cc1
InChIKey: XOWXHFVXESDNAX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.71, ALogP 7.31, HBA 5, HBD 1, PSA 81, QED 0.2
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21
InChIKey: HFHCEBAWIQEUHF-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 276.25, ALogP 2.88, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1
InChIKey: MLOKIBAFJSXABW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 406.44, ALogP 2.29, HBA 8, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): COc1cc(COc2ccnc(Nc3ccc(C#N)cc3)n2)cc(OC)c1
InChIKey: NRHUWGOITVGOSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 362.39, ALogP 3.69, HBA 7, HBD 1, PSA 89.29, QED 0.69
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC(F)(F)F)cc1
InChIKey: WLVHUKYOBBZMCH-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.49, ALogP 5.92, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(C(=O)NCCCCCNC(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)cc1
InChIKey: FUNUQSLTFGSOOJ-XQNSMLJCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant truncated N-terminal hexahistidine-tagged c-Myc (363 to 381 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccsc12
InChIKey: OSKJGTWPQZJJBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.64, ALogP 3.91, HBA 10, HBD 2, PSA 101.02, QED 0.44
Compound (SMILES): Cc1nn(-c2cncc([C@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-HNNXBMFYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: CGZLPKZNOXLMPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 486.98, ALogP 3.79, HBA 5, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: JAYOLJZHJSKRPD-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): Nc1nc(-c2cccc(OCc3ccccc3)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NIPHRKILHOHGBM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccncc1
InChIKey: BSNHRQYFBSQEBM-VIZOYTHASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by spectrophotometric method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 273.25, ALogP 0.96, HBA 6, HBD 4, PSA 115.04, QED 0.49
Compound (SMILES): COc1ccc(N(C)c2c(CCCCN)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: JAHODMSQJJFAQW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.65, ALogP 6.65, HBA 7, HBD 1, PSA 65.54, QED 0.16
Compound (SMILES): CSCC[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: NZWDXCAJFVMGQK-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.4, ALogP 1.59, HBA 3, HBD 2, PSA 52.01, QED 0.82
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIKey: ZGMVKWSJIKNYTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 655.41, ALogP 6.71, HBA 3, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)cc2c1
InChIKey: HTGMWRFSUOQSLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 460.36, ALogP 6.23, HBA 4, HBD 1, PSA 50.94, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-KDDAAVNISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): NC(=O)c1cnc(N(CCc2ccccc2)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: NEWBEAKFVLKLNW-NRFANRHFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.62, ALogP 4.86, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): O=C(CC1(c2cccc(Cl)c2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: LHUAVCJXAGUCCG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.9, ALogP 2.6, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC(=O)N1CCCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: FDLMAPIOZIFPBT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.96, ALogP 3.41, HBA 6, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): O=C(CC1(Cc2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: TUDXSLUOQMCPRD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.48, ALogP 2.24, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: MFJRCRRBVAYYDT-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 609.86, ALogP 6.95, HBA 5, HBD 0, PSA 45.25, QED 0.14
Compound (SMILES): O=CC1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2OC1C(F)(F)F
InChIKey: TVRJWAXFVBGWRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.11, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CN(C(=O)/C=C/c1ccc(O)cc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FPVIIBHVJXLQMA-NTKQXJQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.61, ALogP 2.69, HBA 7, HBD 4, PSA 113.7, QED 0.45
Compound (SMILES): COc1cc(C(=O)c2cn(Cc3ccc(/C=C/C(=O)NO)cc3)c3ccccc23)cc(OC)c1OC
InChIKey: AWGYRLVKYNINOD-OUKQBFOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 385.51 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.52, ALogP 4.47, HBA 7, HBD 2, PSA 99.02, QED 0.16
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCc2[nH]cnc2C1
InChIKey: CGZCLJFIPQNDBL-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 374.47, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: WTSQMOAJTSQRKS-HYROADNPSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1098.34
Compound (SMILES): COc1ccc2c(-c3ccnc(N)c3)c[nH]c2c1
InChIKey: WNHHPYALLUMZNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 2904 nM (pChEMBL 5.539999961853027)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.72
Compound (SMILES): Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ICRGISWWFWOAFM-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 586.7, ALogP 4.42, HBA 9, HBD 1, PSA 134.03, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: JVDFTJZTGYGKHA-MOROJQBDSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.33, ALogP 1.74, HBA 12, HBD 3, PSA 148.92, QED 0.34
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: OGRBDFWIZPXZCZ-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 446.49, ALogP 4.13, HBA 7, HBD 0, PSA 97.9, QED 0.42
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(F)c12
InChIKey: IEDPNXDELWQVRH-LLVKDONJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.85, ALogP 2.79, HBA 8, HBD 2, PSA 115.1, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: AJBLWPCBSXIKPI-RSUFIUMDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2187.43
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
InChIKey: OFPLMRKDJFHRSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 1.97, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)Cc1ccccc1)CC(=O)N2
InChIKey: OPZLEUYUHWGNEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.42, ALogP 1.59, HBA 7, HBD 3, PSA 130.48, QED 0.48
Compound (SMILES): Cc1cc(N(Cc2ccc(-n3cc(CCN4CCC(O)CC4)nn3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: UWIAVYPOSIEYKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.66, ALogP 3.73, HBA 8, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: XKONRMXLBXCJAM-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.4, ALogP 3.82, HBA 4, HBD 2, PSA 50.41, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)ncnc21
InChIKey: DQQRUZXAWKTVAO-XNIJJKJLSA-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 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 414.22, ALogP 2.22, HBA 8, HBD 3, PSA 105.32, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12.Cl
InChIKey: PJTABVADAQGTMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.46, ALogP 4.56, HBA 4, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(N4CCN(C)CC4)cc([N+](=O)[O-])c3)c2)[nH]1
InChIKey: SICPCCQPWGKEBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.61, ALogP 5.4, HBA 8, HBD 2, PSA 103.22, QED 0.19
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
InChIKey: KGQXZQCTOLKXIS-HDSGJDLKSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.59, ALogP 5.41, HBA 7, HBD 2, PSA 97.27, QED 0.46
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GTCGOWXPZOMCOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.4, ALogP 5.2, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: FATQYLGZPDKQQL-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 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIKey: DQSCBDQEXPEZEO-FTNKSUMCSA-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 [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.22, ALogP 0.57, HBA 8, HBD 4, PSA 207.13, QED 0.29
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCn3ccnc3)cc1OC2(C)C
InChIKey: WJRVVIKOSPKUCK-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.57, ALogP 5.11, HBA 6, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(C(F)(F)F)ccc23)cc1F
InChIKey: ZMFNOHRIULKSCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.23, ALogP 4.6, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F
InChIKey: YYSWXOGEMBMHTL-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.51, ALogP 6.85, HBA 5, HBD 3, PSA 78.79, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-YWWLGCSWSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccccc21
InChIKey: FSZPBEJXPLYQPF-LYRGGWFBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of complement factor D in human whole blood assessed as decrease in zymosan-induced AP activation mediated soluble MAC complex formation preincubated for 15 mins followed by zymosan addition measured after 40 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.43, ALogP 3.62, HBA 5, HBD 3, PSA 122.35, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCCCC4)CC3)ccc12
InChIKey: NPAHFAYATIIHCN-QDPGVEIFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.63, ALogP 5.71, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cn(C)c5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FOYVLGNZQPYXSS-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 537.67, ALogP 5.6, HBA 7, HBD 3, PSA 90.45, QED 0.2
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: IHYSKNGVHFSDKI-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 506.68, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): O=C(NCCCc1ccccc1O)c1cc2ccc(O)cc2oc1=O
InChIKey: VFNPSKKBRLJDNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIKey: VUDJPBPVCUEFHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.49, ALogP 4.37, HBA 6, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)CC)c1.Cl
InChIKey: OXLMGEHERDARNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 3.4, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CCCCCn1c(C)c(Br)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: CZFKJLBTIZVDNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 48.74 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.31, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): CNCCN1CC(NCc2cccc(Cl)c2)C1
InChIKey: DUACCTUMSKZJAG-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 253.78, ALogP 1.33, HBA 3, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2F)cs1
InChIKey: IATAMRTZRQRCPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.65, ALogP 5.21, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)n(-c3ccc(-c4ccccc4)cc3)c3ccc(OC)cc23)cc1
InChIKey: RVELPQFQFFFRHM-QNGWXLTQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Mcl1 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 687.82, ALogP 6.4, HBA 7, HBD 2, PSA 115.73, QED 0.15
Compound (SMILES): N#Cc1cccc(-c2cccc(Cl)c2CC(c2cccnc2)c2cccnc2)c1
InChIKey: FUKQYCGWZVFJSV-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 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.89, ALogP 6.04, HBA 3, HBD 0, PSA 49.57, QED 0.41
Compound (SMILES): CCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: JZIFICQFFOAPPW-MTNYTLHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.62, ALogP 6.58, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CC1(C)CCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc21
InChIKey: VHGFTNDTUFBOIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.45, ALogP 4.55, HBA 6, HBD 3, PSA 92.08, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: UVEBMCRIHHZDFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.63, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: BJUKZWFZIWUDAU-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C3COC3)c2)n1
InChIKey: BJCQNMRAVQDEOW-JOCHJYFZSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.49, ALogP 2.9, HBA 10, HBD 1, PSA 130.66, QED 0.49
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: PILCYBQINBJYBH-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): COc1ccc(C2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: FNSAEVBFZGDWQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 548.6, ALogP 4, HBA 8, HBD 1, PSA 108.04, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(N(C)C)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CGTKMBSZFMJTQF-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): Fc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: JWPRBWJPSBXQOO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: LZEVYDMMVXULHO-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: YTWXKAWNLYIAPW-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.54, ALogP 4.31, HBA 5, HBD 2, PSA 53.08, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)CC1
InChIKey: ZRSLYLSFMXMLDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.45, ALogP 1.72, HBA 8, HBD 1, PSA 108.62, QED 0.54
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)S1
InChIKey: CLUBYPXOTKFJIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 16436 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.47, ALogP 2.22, HBA 6, HBD 1, PSA 69.88, QED 0.9
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4cc(Cl)ccn4)c23)no1
InChIKey: BXXYGTWHLNOZTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.82, ALogP 3.02, HBA 8, HBD 2, PSA 107.68, QED 0.56
Compound (SMILES): COc1ccc2oc(N3C[C@H]4CN(C(=O)c5cc(C)ccc5-n5nccn5)C[C@H]4C3)nc2c1
InChIKey: XCPCUEFZTJDTJV-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.5, ALogP 2.93, HBA 8, HBD 0, PSA 89.52, QED 0.48
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)=NN1
InChIKey: HYXZRBUMRWMPEV-GIJQJNRQSA-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 313.74, ALogP 2.9, HBA 4, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DDYAPMZTJAYBOF-ZMYDTDHYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 12.17 nM (pChEMBL 7.920000076293945)
Descriptors: MW 4449.91
Compound (SMILES): CC1CN(CCCc2ccc(C(C)(C)C)cc2)CC(C)O1
InChIKey: BMHDZCVMMFVTHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 289.46, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: BEGWNCVXBUTKTB-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 = 21.37 nM (pChEMBL 7.670000076293945)
Descriptors: MW 443.53, ALogP 4.23, HBA 8, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PTFZVDDEUGGWBI-BDLDEMMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.6, ALogP 2.52, HBA 6, HBD 3, PSA 93.47, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(Nc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: IJJLABCMFRRRHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.85, ALogP 2.81, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIKey: VLBSENDSSOCMKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Th17 cells assessed as inhibition of IL17A production
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 522.41, ALogP 6.3, HBA 5, HBD 1, PSA 60.17, QED 0.28
Compound (SMILES): Brc1ccc(C(OCCCc2c[nH]cn2)c2ccc3ccccc3c2)cc1
InChIKey: XKAQYEAHVGQUFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.34, ALogP 6.06, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: KSBFUSYTGPBKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.88, ALogP 4.63, HBA 6, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): Cc1cccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)c1
InChIKey: YPKNDOKDJMTLHJ-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 301.35, ALogP 3.58, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n1
InChIKey: RDNDKGXDUZBRES-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.23, ALogP 0.88, HBA 6, HBD 2, PSA 100.37, QED 0.82