lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOc1ccc(C2NC(=O)N(C)C3=C2C(=O)c2ccccc23)cc1)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: NHDHRDAKCPYZAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 641.69, ALogP 7.53, HBA 5, HBD 1, PSA 71.11, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc4ncccc34)c(F)c2)ccn1
InChIKey: GFHWZWQFXHETJU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GST tagged recombinant RIPK1 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 4 hrs by ADP-glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 553.6, ALogP 6.05, HBA 7, HBD 3, PSA 123.06, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)C4CCCCC4)CC3)c2)c(OC)c1
InChIKey: LNNWDFRSVZFSAT-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 661.83, ALogP 3.8, HBA 7, HBD 3, PSA 155.12, QED 0.21
Compound (SMILES): Cc1cc(CN2CCCC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: TZUUZPCWRMUPQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.56, ALogP 5.99, HBA 4, HBD 0, PSA 44.85, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC(C)C)cc2C)C1
InChIKey: KKABTGLLFMGRGR-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.62, ALogP 4.38, HBA 7, HBD 2, PSA 116.76, QED 0.47
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)CC1.[I-]
InChIKey: DZSIDBQMKNPWAK-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)O[C@](C)(CCO)C[C@@H]2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-YCRPNKLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 98800 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1Nc1nnc(-c2ccc(C)c(S(N)(=O)=O)c2)c2ccccc12
InChIKey: RJSAPCKHRYGYPV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 483.58, ALogP 2.95, HBA 7, HBD 3, PSA 158.13, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)o1
InChIKey: HXEWOCGXCBSYAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 3.86, HBA 8, HBD 3, PSA 137.88, QED 0.35
Compound (SMILES): CC(C)c1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: YFIJXRYUPAEHMG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.62, ALogP 4.09, HBA 10, HBD 1, PSA 101.67, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cccc(OCc4ccc(OCC(=O)O)c(F)c4)c3)ccc2c1
InChIKey: RPUMWGCDRJLYGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 432.45, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ncccn3)cccc2-c2c(O)ccc(C)c21
InChIKey: KBKRRCHFPRLQJU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 4.03, HBA 5, HBD 1, PSA 72.31, QED 0.71
Compound (SMILES): Cn1ncc(-c2cc(C(F)F)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RSTICELGAGSITL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.49, ALogP 4.47, HBA 7, HBD 2, PSA 113.38, QED 0.41
Compound (SMILES): Fc1ccc2ccn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIKey: QAYQUTOIGFPXDE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.59, ALogP 5.97, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)OCc1ccc(OC)c(Cl)c1
InChIKey: LTFNWHBOKQBYLX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.07, ALogP 6.12, HBA 7, HBD 1, PSA 77.33, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O
InChIKey: NNRWAFNZNOEGGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 480.55, ALogP 3.42, HBA 7, HBD 1, PSA 93.01, QED 0.45
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCC(c3ccncc3)CC2)c1
InChIKey: TUPUYLLHTGZRRB-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 339.44, ALogP 3.74, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): COCCn1c(C(=O)NCC(O)c2ccccc2)nc2ccccc2c1=O
InChIKey: GPIAZBZBOPFVIH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition in presence of Triton-X by FRET analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 367.4, ALogP 1.51, HBA 6, HBD 2, PSA 93.45, QED 0.66
Compound (SMILES): O=C(CNC1CCCC1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: OYHTXBMCDOARTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.53, ALogP 5.91, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): COC(=O)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: CADFTSFQGANUSC-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.21, ALogP 1.07, HBA 5, HBD 2, PSA 92.28, QED 0.79
Compound (SMILES): COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIKey: ZNKAWHBEDZZJIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.53, ALogP 3.86, HBA 9, HBD 1, PSA 81.21, QED 0.47
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccn2)cn2c1nc1ccccc12
InChIKey: MWISIRXEPKXITJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVLOWINKVPGUAP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.54, ALogP 6.84, HBA 8, HBD 2, PSA 82.62, QED 0.28
Compound (SMILES): Cc1ccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: GNHSUJXCEDWPHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.44, ALogP 3.78, HBA 6, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): COc1ccc(C2NC(=O)c3c(Cl)cccc3N2)cc1
InChIKey: BHOAHWBYHCGADZ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.73, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(Br)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: ITXKVBNCRMALQA-FTKGLCEHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.31, ALogP 3.88, HBA 5, HBD 2, PSA 92.26, QED 0.63
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: OJTMRZHYTZMJKX-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 (unknown origin) receptor assessed as inhibition constant
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): Cc1nc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: PYRQRERPCUCPOU-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 515.44, ALogP 5.85, HBA 5, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3ncc4nc(C)n(C5CCN(C)CC5)c4c3c2)ccc1O
InChIKey: BCNFMIGYCHWHHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 776.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.5, ALogP 4.54, HBA 6, HBD 1, PSA 63.41, QED 0.55
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2C)s1
InChIKey: IILJNGRUWDDWLI-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.95, ALogP 2.9, HBA 6, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(Cl)cc(C)c[n+]2[O-])c1C)C1CCOCC1
InChIKey: HPWDEZQGCGOTLX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 593.17, ALogP 5.02, HBA 6, HBD 1, PSA 80.98, QED 0.28
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cnnc(Cc2c[nH]c3ccccc23)n1
InChIKey: GJLPIQZCFRMJSJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.33, ALogP 4.51, HBA 4, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): CCCCN(C(=O)Nc1c(-c2cc(Cl)ccc2Cl)csc1C(=O)O)c1ccccc1
InChIKey: IKGKOGXWALZVDZ-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 463.39, ALogP 7.26, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc21)NO
InChIKey: YGSAACBAYCKNIA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.35, ALogP 5.66, HBA 4, HBD 3, PSA 83.36, QED 0.22
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: HNPBVHDWBCFNHZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of N-terminal his-tagged human SIRT3 (114 to 380 residues) expressed in Escherichia coli in presence of NAD+ by Mass spectrometry assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 495.53, ALogP 3.85, HBA 8, HBD 0, PSA 100.6, QED 0.48
Compound (SMILES): C[C@H]1Oc2c(O)c3c4c(c5n(c4c2C[C@H](CC(=O)O)O1)[C@H]([C@@H](C)O)CC5)C=CC3=O
InChIKey: KFVJBQLVXOIJJL-BIAAXOCRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.43, ALogP 2.57, HBA 7, HBD 3, PSA 118.22, QED 0.71
Compound (SMILES): N[C@H]1CC[C@H](NC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: AOKTYMNPAGJHMH-BWHLVSMOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 62920 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.57, ALogP 3.15, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc(C(F)(F)F)cc3)cn2)cc1
InChIKey: SUXXPTABOIXEMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 487.48, ALogP 4.47, HBA 6, HBD 0, PSA 81.62, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1
InChIKey: DPEJVECSXSDQBF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 444.49, ALogP 1.73, HBA 8, HBD 1, PSA 101.72, QED 0.64
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: COMBCDCRFAXRAT-QDXQZTBOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.75, ALogP 1.06, HBA 10, HBD 7, PSA 205.1, QED 0.1
Compound (SMILES): CC1(C)c2cc(OCCN3CCCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: PJFDUIVXIFHGSE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.25
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCCCCC(=O)NO)cc3)nc12
InChIKey: CMWOJDFFSCPHNG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.39, ALogP 2.38, HBA 5, HBD 4, PSA 130.33, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(N3CCOCC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: HYDXGRXUZGMNIU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.56, ALogP 4.64, HBA 10, HBD 0, PSA 83.49, QED 0.33
Compound (SMILES): COc1ccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)cc1F
InChIKey: XGFZXTPUJQYTEE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.54, ALogP 4.64, HBA 5, HBD 2, PSA 77.25, QED 0.42
Compound (SMILES): CC(C)C(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
InChIKey: SLRNOPRTQOXULA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.41, ALogP 2.67, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12
InChIKey: APIGQOKYEQLSCD-FKJUYZFESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.01, ALogP 2.24, HBA 5, HBD 3, PSA 120.6, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1
InChIKey: KGPYBLOBHQLIET-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.43, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC2CCC2)NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: URKCYIFGMNUIQJ-QLQUPYGOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2084.51
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cn2)C1
InChIKey: MFTJBUNPOFWPMH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.61, ALogP 5.07, HBA 7, HBD 2, PSA 116.76, QED 0.33
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(OC)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: TXFAJJHXVQBGRK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 751.88, ALogP 6.39, HBA 8, HBD 4, PSA 178.47, QED 0.08
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O
InChIKey: RXRAROJUWYMHQM-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 534.85, ALogP 2.72, HBA 10, HBD 2, PSA 133.39, QED 0.42
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: LQMKUGPXORLQRW-GJMZJNTJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1193.2
Compound (SMILES): C[C@@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CC(F)(F)C3)c1)C2=O
InChIKey: WPMBSZUSDZRKJO-GOSISDBHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 573.61, ALogP 6.5, HBA 5, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OQQOFVJHLXILNC-IIWHFUOISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 619.89, ALogP 8.15, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3Cl)nc3[nH]ncc23)n[nH]1
InChIKey: FQPRRMPEEHYYNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 354.81, ALogP 3.39, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OS(=O)(=O)O)cc5)oc34)c2)oc2cc(OS(=O)(=O)O)cc(O)c12
InChIKey: TZRIBXKAMPDYRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 714.59, ALogP 3.79, HBA 15, HBD 7, PSA 288.77, QED 0.12
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)NC(c3ccccc3)c3ccccc3)cc2O)cc1
InChIKey: RMXYWTZSNHTQIG-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.56, ALogP 3.15, HBA 6, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(Oc3ccccc3)cc2c1=O
InChIKey: WSZWWYLGGKSFME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 389.38, ALogP 4.68, HBA 4, HBD 1, PSA 68.53, QED 0.54
Compound (SMILES): Cc1ccccc1[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: RVFKLUAKDVBSKD-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: ROOMGLINDBSKHF-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 569.77, ALogP 4.1, HBA 7, HBD 2, PSA 113.4, QED 0.42
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc3c21
InChIKey: LVPRPVNZFJRRNR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 462.55, ALogP 2.88, HBA 7, HBD 2, PSA 93.42, QED 0.42
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: JTDPMJYLFAJTIF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.43, ALogP 2.41, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1OC)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: WIRYUKNGAGFNOD-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 570.69, ALogP 3.33, HBA 5, HBD 2, PSA 108.05, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(Cc3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: MAEVFKDDSHTHJT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 428.49, ALogP 5.04, HBA 5, HBD 3, PSA 88.27, QED 0.34
Compound (SMILES): CCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: ADPJKHKGONRXHC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 249.25, ALogP 1.83, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): COC(=O)Nc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIKey: HRJWNRPDBZGIOP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 557.01, ALogP 5.05, HBA 9, HBD 1, PSA 126.69, QED 0.21
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(OC4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: OSCHGQGAFXOWDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491, ALogP 5.18, HBA 8, HBD 3, PSA 103.88, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cn(C)nc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: CJSKEGHWGHQXBU-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.34, ALogP 5.01, HBA 7, HBD 3, PSA 109.75, QED 0.33
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)c(F)c1
InChIKey: UMOKNYDHONCYNU-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1051.57
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)nc(C)nc3C)cc12
InChIKey: JNFGOKUCIAOPPF-TUSQITKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 634.73, ALogP 2.86, HBA 9, HBD 4, PSA 181.47, QED 0.21
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cc(-c2cncs2)cc2[nH]ccc12
InChIKey: VMXKJBJKBKUXAU-JOCQHMNTSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.44, ALogP 3.32, HBA 4, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NCc3ccc(OC)c(OC)c3)cn2)cc1
InChIKey: JFUFSEXREKKJTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 2.86, HBA 7, HBD 1, PSA 99.64, QED 0.53
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of PIP5Kalpha (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2)C(N)=O
InChIKey: BLCVYWUNXXAHGY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.37, ALogP 2.02, HBA 8, HBD 1, PSA 110.08, QED 0.67
Compound (SMILES): Cc1cc2ncc(Cn3c(C(=O)N(C)c4ccccc4)cn(C)c3=O)cc2nc1N
InChIKey: AUEAGHFCJQERFF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.46, ALogP 2.35, HBA 7, HBD 1, PSA 99.04, QED 0.56
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3cnc4ccccc43)CC2)cc1
InChIKey: BFXDZMARCXAPFR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.59, ALogP 5.22, HBA 4, HBD 0, PSA 24.3, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UUKIPCRYYDMZJF-LVNUPDNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.57, ALogP 2.15, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: REELJZWLLLEQDH-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.19
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YGCCORMQECCDMI-KWHBQZNLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 684.84, ALogP 1.85, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)SC3=NCCS3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: IGLDKVXEXDWYTH-RVLABJBRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 685.73, ALogP 1.81, HBA 17, HBD 0, PSA 188.62, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)C(C)C)CC2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: FHSFCJWAACHRJJ-ZHZNCWTJSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 616.73, ALogP 0.34, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)NC1(CCOCC1)NC2=O
InChIKey: XMDZHCWSYKPZRP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 496.49, ALogP 4.99, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc2cccccc1-2
InChIKey: CJMSEGFRPRGPCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.25, ALogP 2.49, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1cccc2c1OCO2
InChIKey: PKMIOBWXOZRZMH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 394.86, ALogP 5.05, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccccc2Br)CC1
InChIKey: BXWAJIMIRTUNLO-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cc1nc(-c2cnc(N3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GZEZKJFDRQXFTI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C(C)C)C4)ncnc3s2)cnc1OC
InChIKey: UDSGAEUQLWBUJK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.53, ALogP 3.44, HBA 8, HBD 1, PSA 89.47, QED 0.64
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c(C(F)(F)F)n1
InChIKey: GZVUIQOVZOSFQW-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.4, ALogP 4.77, HBA 6, HBD 0, PSA 51.25, QED 0.42
Compound (SMILES): C[n+]1c2ccccc2c(NCC(N)=O)c2oc3ccccc3c21
InChIKey: HATGWFARLHAZDB-UHFFFAOYSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.35, ALogP 2.46, HBA 3, HBD 2, PSA 72.14, QED 0.57
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2Cc2ccccc2)c1C
InChIKey: QADFLGRDZYJADK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.43, ALogP 4.9, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): Fc1ccc(Cn2ccc3c(N4CCC(F)(F)CC4)nc4ccccc4c32)cc1
InChIKey: MDMOOLFSHANDRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.43, ALogP 5.61, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FHYRHQXTHUGBJV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.5, ALogP 3.73, HBA 6, HBD 2, PSA 88.29, QED 0.45
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3OC)C2=O)cc(OC)c1
InChIKey: DVRXVJVTWZDGSC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 530.6, ALogP 4.38, HBA 7, HBD 1, PSA 81.71, QED 0.37
Compound (SMILES): Cc1nnc2ccc(N[C@H]3CC[C@@H](Nc4ccnc(C(F)(F)F)n4)CC3)nn12
InChIKey: KCDMDNDLPZEMHV-TXEJJXNPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.39, ALogP 3.08, HBA 8, HBD 2, PSA 92.92, QED 0.7