lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3cncnc3)ccc1-2
InChIKey: NIBSOFIQMHADQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.46, ALogP 3.14, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(CN(C)C)C1
InChIKey: GCNPOQDMYIZNHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 537.67, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccnc4)cc3n2)C[C@H](C)O1
InChIKey: VZNYJVQPWNATIN-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: DCJZORKNDPVTHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 293.24, ALogP -0.27, HBA 6, HBD 4, PSA 141.49, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: MULLJXKFRXICHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.31, ALogP 2.65, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccccc1Br
InChIKey: WOTGTILCOLARTQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 8562 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.2, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)C1
InChIKey: MTHIATWVWDQIES-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.53, ALogP -0.37, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-OIBXWCBGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: BCJVWMLNNVCCKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.53, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccc3)nn1)CCC2
InChIKey: GERSDGGSUSWHEU-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.4, ALogP 1.43, HBA 6, HBD 1, PSA 95.5, QED 0.81
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1coc2ccccc12.Cl
InChIKey: QCSVHGAEDBMDTK-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.35, ALogP 5.74, HBA 2, HBD 0, PSA 16.38, QED 0.54
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5c3CCCC5)CCCC4)c3c(nc2c1)CCCC3
InChIKey: HKJVYCFJMKYASJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AchE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.77, ALogP 8.13, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(Br)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IJMRWHOFMZHSMB-KSUJVURRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 847.82, ALogP 1.76, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1cccc(F)c1
InChIKey: PYKKXYBBIFUYHQ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.25, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(=O)c1c(O)c(C/C=C(/C)CCC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C(C)=O)c2O)c1O
InChIKey: CVUNZUGAIPMNSI-WTHRLWDASA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 676.89, ALogP 9.97, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: SUKGENVMHOLUDE-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 0.5 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 521.7, ALogP 4.38, HBA 9, HBD 3, PSA 114.96, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: YHQPICMQNQORJZ-UBLBMGLWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 350.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.78, ALogP 2.09, HBA 7, HBD 6, PSA 196.79, QED 0.11
Compound (SMILES): COc1ccc(Cl)cc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: VNOVJBCSHDLPEW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)c1c(C)coc1-2
InChIKey: KZAISZDOZCGISJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 226.23, ALogP 2.94, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3N3CCC(O)CC3)CC2)nn1
InChIKey: VNAZVYJWPHTOKC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.66, ALogP 1.88, HBA 8, HBD 2, PSA 118.97, QED 0.47
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1
InChIKey: ZTOFFSNTXCFYOR-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-KBXCAEBGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2coc(Cc3ccccc3)n2)COc2ccccc21
InChIKey: ZAOHUZJRHLAEQB-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/c3nnn[nH]3)cc2)cc1
InChIKey: LEPZHKJQIHSQNL-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.47, ALogP 5.46, HBA 7, HBD 3, PSA 104.15, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1
InChIKey: PYJLLVBRUMLLHN-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 762.24, ALogP 7.25, HBA 8, HBD 3, PSA 165.43, QED 0.09
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6ccccc56)c(=O)c34)C2)cn1
InChIKey: COZVYVOIUYVFJY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2c(s1)Cc1ccc(F)cc1-2
InChIKey: KLSVNOUSPVNBKI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.68, ALogP 4.97, HBA 7, HBD 0, PSA 70.81, QED 0.32
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-c1nc(-c2ccccc2)cs1
InChIKey: RSSDEDKONJJADS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.53, ALogP 3.27, HBA 6, HBD 2, PSA 115.04, QED 0.4
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PTDUYEVOOPVURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.35, ALogP -1.12, HBA 4, HBD 6, PSA 157.94, QED 0.3
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: QPGMHBDNBYMBAN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 3.42, HBA 8, HBD 1, PSA 72.93, QED 0.37
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIKey: JNLSTLQFDDAULK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant GST-fused VEGFR3 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.39, ALogP 5.19, HBA 5, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1
InChIKey: ADZFYMXQYRNPPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 487.57, ALogP 2.26, HBA 10, HBD 1, PSA 119.7, QED 0.47
Compound (SMILES): CC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1C(C)(C)C
InChIKey: NWURBOXMBWSPTI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of Cav3.2 alpha1H (unknown origin) expressed in HEK293 cells by whole-cell patch clamp assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.48, ALogP 3.47, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1ccccn1
InChIKey: HNNJJJZEYSNWHE-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 assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.6, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: RFGHAMQPVHDQCE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 3.48, HBA 5, HBD 1, PSA 79.98, QED 0.75
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(C)=O)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AWZBQRRDOVSYAG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 514.51, ALogP 4.35, HBA 7, HBD 2, PSA 119.51, QED 0.38
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCc3ccccc3)ccc(Br)c21
InChIKey: SEHCPLZVMPSQGA-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.03
Compound (SMILES): Cc1c(-c2ccc(N3CCC(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
InChIKey: FFUXCAUWEZSJRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.35, ALogP 4.63, HBA 2, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: WCJMFBWEOBUTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2c[nH]cn2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: KTOQRVIVXLXFFD-XLDJFRKUSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.44, ALogP 2.45, HBA 5, HBD 2, PSA 104.39, QED 0.75
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)c(F)c3)c3ccccc23)CC1
InChIKey: ZMJCZLJBOPGEIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.47, ALogP 2.9, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CCN1CCCC21
InChIKey: JEYLZZRJXDIHSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QCFKBOORASLLJN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): C=C(C)c1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIKey: XARXVTHUUHTKLE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.5, ALogP 4.35, HBA 6, HBD 1, PSA 71.25, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3ccccc3c2c1
InChIKey: GONLWTWOUQDZRN-KPKJPENVSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: UABYVGWTRBAIFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.6, ALogP 3.4, HBA 8, HBD 1, PSA 93.74, QED 0.42
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O
InChIKey: XATSFAKXVRCKFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 464.01, ALogP 5.06, HBA 5, HBD 3, PSA 100.43, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
InChIKey: MAZPMOOWHCJJOW-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.6, ALogP 5.77, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCC(C)C)CC(=O)N2
InChIKey: JRTZWZIJJWQANU-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 measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.38, ALogP 1.9, HBA 7, HBD 2, PSA 110.61, QED 0.75
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N)ncnn12
InChIKey: FNCRRUPTIYSVPT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length human N-terminal FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate after 30 mins by SPA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.34, ALogP 3.1, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(CC(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: LWMCKXDMCOVSAL-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.64, ALogP 5.36, HBA 5, HBD 4, PSA 118.47, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: KEDAFUYHQHKNJJ-ZRLKGHKBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 596.49, ALogP 6.05, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccc(Br)cc5)noc4C)nn3)nn2)C1c1c(-c2ccc(Br)cc2)noc1C
InChIKey: HKKFCFIFPDLOKD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 3231 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1242.98
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: WECHGWYVDLMLAP-JJCDCTGGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 591.62, ALogP 2.36, HBA 10, HBD 2, PSA 154.75, QED 0.31
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(CCc2ccc(C(F)(F)F)cc2)nc2ccc(N)cc12
InChIKey: IAPONCHPSBAUCE-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.59, ALogP 5.94, HBA 5, HBD 2, PSA 67.07, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccc(Cl)cc3)n3ccnc3)cc2)cc1OC
InChIKey: YTZLMGTUQRYYSO-ONEGZZNKSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.99, ALogP 5.74, HBA 5, HBD 1, PSA 65.38, QED 0.31
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(O)c1
InChIKey: WKBUTPWSBVPMOQ-FBMGVBCBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 1, PSA 77.35, QED 0.5
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccn3)CC2)nc2ccsc12
InChIKey: NNKNFKNIUOYKAC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: AABIUXXJGLXQTM-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O
InChIKey: MYNGMAAXQPMKNE-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 578.6, ALogP 3.84, HBA 8, HBD 3, PSA 135.3, QED 0.29
Compound (SMILES): COc1ccccc1-c1cc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)on1
InChIKey: PAISIGRMLVYIDB-SHFQUTHWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: OKKHZZUYGYWEDI-JQYJAXMZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.63, ALogP 1.31, HBA 6, HBD 5, PSA 167.69, QED 0.2
Compound (SMILES): OCCc1cnccc1-c1n[nH]c(CNc2ccc(Cl)cc2)n1
InChIKey: ZTJYIMGDYBDSFV-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 329.79, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12
InChIKey: JHXIOXUXQKRXQX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.23, ALogP 4.05, HBA 6, HBD 0, PSA 97.37, QED 0.48
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12
InChIKey: OOIMOZIUYZYXLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 232.24, ALogP 1.25, HBA 3, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)NO)c1.Cl
InChIKey: OMWQCERVBCOYFR-RRABGKBLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: RGOGAVYFXMCDRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 433.62, ALogP 3.75, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHLGWBGXVPRUTM-AVIQUFBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 935.06, ALogP -1.52, HBA 10, HBD 11, PSA 335.58, QED 0.04
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5ccc(F)c(Cl)c5)CC4)c3)nc2n(CCC)c1=O
InChIKey: PTCFANHNEXKGTO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.03, ALogP 2.71, HBA 9, HBD 1, PSA 114.05, QED 0.36
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(O)c1
InChIKey: WJHWOVWEFSHNNB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.43, ALogP 5, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCCC(N4CCCC4)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MGNLKSRTZLIFHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.54, ALogP 3.32, HBA 8, HBD 0, PSA 100.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: SOAJDCMWLJVSBL-ROMGYVFFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6149.3 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.4, ALogP 3.68, HBA 4, HBD 1, PSA 92.83, QED 0.56
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: CPIFHIPJEJIXAT-HXGGSSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: DBTKGPKFKUWLBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 370.45, ALogP 2.37, HBA 7, HBD 1, PSA 78.79, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: PUFDMMKFOASBKH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.55, ALogP 0.84, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4scc(C5CCCCC5)c4c(=O)[nH]3)cc2N1
InChIKey: CWYHAUKCGMBLAH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.51, ALogP 3.29, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): COc1cc2nc(NCCCCCCO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: AKOSZLHLQSSJQB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.55, ALogP 3.12, HBA 8, HBD 3, PSA 91.77, QED 0.48
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CCCCC6)CC5)c(F)c4)nc3N)c2cc1OC
InChIKey: MHPFETJQFDJJNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.64, ALogP 4.15, HBA 11, HBD 2, PSA 119.48, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)ccc1C
InChIKey: SQBYRKQFPMNTIC-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 629.64, ALogP 7.12, HBA 6, HBD 3, PSA 119.56, QED 0.19
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@@H]2[C@]1(C)/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: MBNGICLNOSVRPE-OXVHUCTKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.63, ALogP 6.62, HBA 5, HBD 0, PSA 65.49, QED 0.41
Compound (SMILES): NC1=C(/C=C2\COc3ccccc3C2=O)C(=O)C2C=CC=CC2O1
InChIKey: VZTUXSXVXMCKLI-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with substrate for 15 mins followed by protein addition measured after 5 mins by Ellaman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 321.33, ALogP 2.07, HBA 5, HBD 1, PSA 78.62, QED 0.8
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RJKALRUJRDNEPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.05, ALogP 5.42, HBA 3, HBD 1, PSA 100.48, QED 0.28
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: FOBFRMXCFWFLRI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.47, ALogP 3.35, HBA 6, HBD 2, PSA 119.97, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BQVQDNFQERKJCJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481.8
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccsc3)cc2)n(C)c1=O
InChIKey: RLPKXQANHBZLAY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.44, ALogP 1.8, HBA 8, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIKey: BDISPYSJBXMLME-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.37, ALogP 4.52, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COc1cccc(C(c2c(O)ccc3ccccc23)N2CCCC2=O)c1
InChIKey: HZRIQAMKNYZUFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 347.41, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CN1CC2C(=O)N(c3cccc(F)c3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: CXUDKZUEAYAFSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 80110 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.36, ALogP 1.69, HBA 5, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccc(Cl)cc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SPIZHJIUMWIWJF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 636.87, ALogP 4.38, HBA 7, HBD 6, PSA 200.95, QED 0.13
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1
InChIKey: SDACBVNETUKBAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.44, ALogP 4.28, HBA 6, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(O)C1
InChIKey: XMOYYCWQRAWENX-VGOFRKELSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.99, ALogP 3.34, HBA 6, HBD 1, PSA 78.79, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGRQLTLCDNNEKO-RBKBAHBVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1729.03
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)cc2n1
InChIKey: DHDCAIXEYUWCSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 4.97, HBA 4, HBD 3, PSA 75.86, QED 0.42
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-OITFXXTJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O
InChIKey: RXCVUHMIWHRLDF-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 467.35, ALogP 3.53, HBA 5, HBD 1, PSA 80.86, QED 0.7
Compound (SMILES): CC[C@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
InChIKey: CXEGBNQZVKLHTO-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.35, ALogP 3.82, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])cc6)cc(=O)c45)c3)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: XGLRUADUWYFENA-UHFFFAOYSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 962.87, ALogP 5.12, HBA 18, HBD 4, PSA 333.28, QED 0.09