lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccccc3)C1=O)N2
InChIKey: DQFBZYXAVHHSEQ-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.52, ALogP 2.76, HBA 5, HBD 2, PSA 87.2, QED 0.64
Compound (SMILES): Cc1cc(C(=O)NC(=[Se])Nc2cc(S(N)(=O)=O)ccc2O)ccc1Br
InChIKey: SJAKIMKFOZNLKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 491.23
Compound (SMILES): CNC(=S)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QTZSYEFHGBRFQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.29, ALogP 4.05, HBA 4, HBD 3, PSA 61.87, QED 0.59
Compound (SMILES): O=c1oc2c(Br)c(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: FEEKLFYBGVYSJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.98, ALogP 2.2, HBA 6, HBD 2, PSA 104.9, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2ccncc2)cc1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: QUWXNGCXFLZUFK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
InChIKey: ACNIYNHBRNZKRY-QCUZJPGCSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 558.71, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCN(c2ncccn2)CC1
InChIKey: IDQVABCQVKIOEW-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 569.75, ALogP 4.96, HBA 7, HBD 0, PSA 71.03, QED 0.23
Compound (SMILES): C[C@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@H]1OC(N)=O
InChIKey: OCVJIWVLYSINCQ-XZXZINAKSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 478.56, ALogP 5.37, HBA 5, HBD 1, PSA 91.51, QED 0.6
Compound (SMILES): S=C(Nc1cncc(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: ZYURXOKTHGKGRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.35, ALogP 5.88, HBA 5, HBD 3, PSA 74.76, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ARMOONIQUWHMEM-CRTIDYQTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 988.07, ALogP -5.35, HBA 14, HBD 14, PSA 434.87, QED 0.07
Compound (SMILES): C[C@@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1
InChIKey: KPYPGCUCWADQFY-CYBMUJFWSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 24210 nM (pChEMBL 4.619999885559082)
Descriptors: MW 310.28, ALogP 2.41, HBA 4, HBD 2, PSA 75.94, QED 0.85
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: ACMULMQGEZYJKN-VEELZWTKSA-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 analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 379.4, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: GLDHWRNHMTWDKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 359.47, ALogP 2.61, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: UCYSSYGGXOFJKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 348.41, ALogP 3.02, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
InChIKey: HQGOXGMCHYWWCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.47, ALogP 2.1, HBA 8, HBD 3, PSA 148.77, QED 0.57
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnc(CCO)c5)cc4Cl)C3)ncc(Cl)c12
InChIKey: BGGBGEFMFFHNBU-CYBMUJFWSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.36, ALogP 2.84, HBA 9, HBD 3, PSA 135.33, QED 0.37
Compound (SMILES): CC(C)Cc1nc2ccc(C(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: JVKJMSUGFIETDM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.44, ALogP 3.66, HBA 3, HBD 2, PSA 82, QED 0.75
Compound (SMILES): COc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)ccn1
InChIKey: HIXJTAZDPZAQMV-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 399.43, ALogP 4.8, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc(F)c(Br)c1
InChIKey: YWALDPFFKXTFBH-KTZMUZOWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.16, ALogP 5.27, HBA 4, HBD 1, PSA 59.28, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: UJQXTFFFQMOHCE-LVIOGHJBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 714.82, ALogP -0.13, HBA 8, HBD 8, PSA 230.28, QED 0.08
Compound (SMILES): O=C(CNc1cccc(C(=O)N2CCOCC2)c1)N/N=C1\CCCc2cnccc21
InChIKey: MBTKSVPWHFWADP-LKUDQCMESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 1.82, HBA 6, HBD 2, PSA 95.92, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: SFLKJNSBBVSPFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 691.62, ALogP 6.66, HBA 9, HBD 3, PSA 124.19, QED 0.15
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4F)n[nH]c3c2)c1F
InChIKey: PAQIAXIDZLOADJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.52, ALogP 4.52, HBA 5, HBD 2, PSA 73.49, QED 0.44
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc2c(n1)-c1ccccc1OC2
InChIKey: JEGSGWMHUKCTRB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.49, ALogP 2.22, HBA 7, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cn1
InChIKey: SDUPMHRZOIKWFI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.54, ALogP 1.87, HBA 8, HBD 3, PSA 125.27, QED 0.24
Compound (SMILES): c1ccc(CC2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IIWFDMLUMDSOOK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.59, ALogP 4.81, HBA 5, HBD 0, PSA 46.84, QED 0.4
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2cc(O)c(O)cc2F)cc1
InChIKey: AGQXNDDOYXHGEG-ZZXKWVIFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 197.06 nM (pChEMBL 6.710000038146973)
Descriptors: MW 288.28, ALogP 2.5, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3noc(C(F)(F)F)n3)c2)[nH]c1=O
InChIKey: VBXYAZJAXSQVEB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.45, ALogP 4.73, HBA 8, HBD 1, PSA 108.46, QED 0.34
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-MCEYFSPLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccccc2)C1
InChIKey: MSZHRPFWZYCRHL-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.51, ALogP 2.73, HBA 6, HBD 2, PSA 100.09, QED 0.42
Compound (SMILES): Nc1onc(-c2cccc(S(N)(=O)=O)c2)c1S(N)(=O)=O
InChIKey: WELDKCZSQSGFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 3649 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.34, ALogP -0.78, HBA 7, HBD 3, PSA 172.37, QED 0.66
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CCC2)c(=O)n1Cc1ccccc1
InChIKey: NYYUXOYMQZDPLZ-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 390.44, ALogP 2.67, HBA 7, HBD 0, PSA 70.53, QED 0.53
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CCC1
InChIKey: WSXBNVZXVBHQTE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 327.44, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)CC2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AQCRJOWGCAFEAA-CTIKTKRKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.38, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.58
Compound (SMILES): CSc1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC/C=C/CO2
InChIKey: WYOBYPKWWFSUMM-NUALSEBGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Cathepsin Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DDT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat LSubstrate (20 uM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem). Z=Benzyloxycarbonyl. AMC=7-Amino-4-Methyl-Coumarin. Final volume: 100 uL. Excitation 360 nm, Emission 465 nm. Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498, ALogP 3.9, HBA 6, HBD 2, PSA 100.45, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCN1CCCC1
InChIKey: GWVKNWGBCFHQGD-FYWRMAATSA-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 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.54, ALogP 4.99, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NCc2cccc3cccnc23)cc1
InChIKey: RFDKYNMJCYMLSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC(C)(C)c1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)c(Cl)c4)nc3N)c2s1
InChIKey: MBRAACMFVDEVED-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.19, ALogP 5.86, HBA 10, HBD 2, PSA 101.02, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N4CCCCC4)ncn3)c(F)c2)no1
InChIKey: OEZKNJOTRJGSHY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.51, ALogP 5.33, HBA 7, HBD 2, PSA 105.41, QED 0.54
Compound (SMILES): COc1cc(C)c(F)cc1-c1cc2c(NCP(=O)(O)O)ncnc2s1
InChIKey: VJEDYQYGPXMSQC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 383.34, ALogP 3.36, HBA 6, HBD 3, PSA 104.57, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1
InChIKey: YMYOREROCXXANC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 514.59, ALogP 4.42, HBA 7, HBD 4, PSA 130.26, QED 0.27
Compound (SMILES): Nc1nc2ccccc2n1C(=O)NCCCCc1ccccc1
InChIKey: NPDSULPFGOBDFN-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 308.38, ALogP 3.2, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12
InChIKey: LZAUGCMVNLZVJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.55, ALogP 5.92, HBA 5, HBD 2, PSA 97.12, QED 0.28
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCN(C)CC1)C(=O)N2.Cl
InChIKey: QCGIPOLVODRMFV-OJTYZWMYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 78.43, QED 0.43
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: CTBQJEPTZDKGHF-LEAFWTTLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.59, ALogP 4.28, HBA 7, HBD 2, PSA 136.87, QED 0.14
Compound (SMILES): CN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WOGMXBNPIOFTKS-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 756.86, ALogP 0.74, HBA 8, HBD 8, PSA 247.35, QED 0.08
Compound (SMILES): c1ccc2c(c1)OCCN2c1ccnc2[nH]ccc12
InChIKey: CXNRNUJSKLZBGI-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 251.29, ALogP 3.09, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(CC)CC)cc1
InChIKey: YVJJOLYIZDXIJN-RELWKKBWSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 491.66, ALogP 5.47, HBA 6, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(C)c1O
InChIKey: OSEHKWOJUNJWCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.45, ALogP 4.1, HBA 4, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1)C(N)=O
InChIKey: VUWLHIIWMHEYTK-DFSKTFJQSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 730.91, ALogP 0.69, HBA 9, HBD 9, PSA 276.52, QED 0.05
Compound (SMILES): O=C(Nc1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1)c1cccnc1
InChIKey: ZMWHRFKZIOKHMY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.42, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.42
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cc(C(F)(F)F)ccc1O
InChIKey: MFFSEPNHLOZYNU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.32, ALogP 4.32, HBA 3, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): CN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIKey: VAGQANLUYNSXBY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.48, ALogP 2.65, HBA 7, HBD 3, PSA 141.17, QED 0.41
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(C)CC1
InChIKey: ABGPMQHJKMJRJI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.63, ALogP 3.69, HBA 6, HBD 2, PSA 63.58, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(N)=O
InChIKey: DESIPGFJCAYASD-FXQQBHSYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 3408.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(NCc2nc(-c3ccncc3)n[nH]2)ccc1Cl
InChIKey: GEPQSMPOMLNHIV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.89, ALogP 4.31, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC3CCc4ccccc43)ccc21
InChIKey: XEWSCTNYVZPRMA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-WRWORJQWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: KOVLYFSPCIKXRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 560.59, ALogP 3.81, HBA 10, HBD 1, PSA 142.31, QED 0.32
Compound (SMILES): CCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WZCUZHMZOLSHJA-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.43, ALogP 4.2, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UZQPKMVJNULBLX-GOGLFHCJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1042.25
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3cc(-c4cc(Cl)ccc4F)ncc3C)c21
InChIKey: OXLMDOWIAKYJJH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.84, ALogP 4.53, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)nc(N(C)C)n1
InChIKey: HZLYUDCSKZIPFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 414.3, ALogP 4.84, HBA 6, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CN(C)[C@H]1CC(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZPYZUHUGHFFSDX-JUNJKAAPSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.67, ALogP 4.06, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: RZCBDSQDFHKZDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)oc1C(=O)N1CCC(CO)CC1
InChIKey: FONLLWLFEWLWOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.43, ALogP 4.25, HBA 3, HBD 1, PSA 53.68, QED 0.77
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): CCCCCCN(C)CCc1ccccc1
InChIKey: IEXWDLLWZWJQIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 219.37, ALogP 3.74, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): O=CN(O)C(CCc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZNNFXQHPJPVRAZ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 2.13, HBA 5, HBD 1, PSA 81.16, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12
InChIKey: BQDHYCNVLYFYRZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.29, ALogP 3.8, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccccc23)CC1
InChIKey: WUSQHTLKAFBGQF-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 403.94, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)OC1(C)C
InChIKey: NRNVMGADZMCLEL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(Cl)c1
InChIKey: BLMJAZGWDUDKEO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): Fc1c(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cccc1C(F)(F)F
InChIKey: SDVVARQBHMKKJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 536.35, ALogP 7.1, HBA 4, HBD 3, PSA 61.87, QED 0.19
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCN(C)CC4)c3)nc2n(CCC)c1=O
InChIKey: HPOXLDHANCYLJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.56, ALogP 0.82, HBA 9, HBD 1, PSA 96.98, QED 0.53
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(F)cc2F)ccc2cccnc12
InChIKey: WITTVNGJBVWZJQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.37, ALogP 4.82, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
InChIKey: FEZGORYZDGMPSB-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 analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 323.44, ALogP 4.17, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O
InChIKey: GISRWBROCYNDME-PELMWDNLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 347.35, ALogP 1.19, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): CCn1nc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccc1=O
InChIKey: VDCAXVPVBQTWQU-FQEVSTJZSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.54, ALogP 1.79, HBA 8, HBD 1, PSA 104.97, QED 0.67
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncc(C)c3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: XMEKMASQQBIQCX-MMGYNXNYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 1, PSA 69.73, QED 0.87
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UKGWDYVLLIGGSX-YGHXCOSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 547.82, ALogP 7.73, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2
InChIKey: VWVGKMQPCSSADW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs followed by compound washout measured after 24 hrs by MTT assay (Rvb = 51.34 +/- 5.1 uM)
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 569.71, ALogP 5.48, HBA 8, HBD 1, PSA 90.74, QED 0.27
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C[C@H](C)O)nc34)c(C)cn2)c1
InChIKey: VYMNGUXXARQKJB-HNNXBMFYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccccn1
InChIKey: YOFDYULETMZILM-KDOFPFPSSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.29, ALogP 3.51, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C(=O)/C=C/c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: BAFHTKCGWYXPMX-MFZMKTNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.61, ALogP 3.5, HBA 5, HBD 2, PSA 73.24, QED 0.63
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccccn2)CC1
InChIKey: RIHYJBYHBURMFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.41, ALogP 3.5, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RDCIPOBDQMOUKD-LXJGJVCSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1632.89
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIKey: BAVCUZSMKHMMBE-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.88, ALogP 3.07, HBA 7, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
InChIKey: NGNOTVJJIQQRHB-SFJYDWMBSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 566.53, ALogP 5.26, HBA 5, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)c1
InChIKey: GDPIDLOAVHVSMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.88, ALogP 3.95, HBA 5, HBD 1, PSA 85.6, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccccc2F)c2nncn2c1NCc1ccco1
InChIKey: XONOYNOZMFMROO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in global H3K27me3 level after 48 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.33, ALogP 3.61, HBA 6, HBD 1, PSA 79.15, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1
InChIKey: KIKDJZBVMDFCAE-TVNIXMEMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (1 to 477 residues) Y390A mutant after 30 mins in dark by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.42, ALogP 4.03, HBA 4, HBD 1, PSA 69.02, QED 0.89
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1coc2ccccc12.Cl
InChIKey: AJZMNMGLCCJNES-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 322.36, ALogP 4.49, HBA 4, HBD 0, PSA 59.52, QED 0.5