lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(Oc1cccc(C)c1)c1n[nH]c(=S)o1
InChIKey: RPDKQGXYDLCRII-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of NPP3 (unknown origin) using p-Nph-5'-TMP as substrate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.35, ALogP 3.96, HBA 4, HBD 1, PSA 51.05, QED 0.83
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12
InChIKey: AYPOFBCPZVCFFN-RBZQAINGSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 618.76, ALogP 2.52, HBA 10, HBD 2, PSA 140.09, QED 0.34
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CNS(C)(=O)=O)c4)c3n2)C1
InChIKey: AGPSOQLCGIGKMT-OYLFLEFRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 634.59, ALogP 3.17, HBA 11, HBD 3, PSA 156.68, QED 0.26
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCN(S(C)(=O)=O)CC3)c2c1
InChIKey: WNRKOKLVNNNTGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.59, ALogP 3.26, HBA 7, HBD 1, PSA 100.01, QED 0.42
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1
InChIKey: SGLYPVFGKAWJET-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1253.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HKVZPBVWPFDBBQ-LBBUGJAGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human C-terminal Smbit-tagged ACKR3 assessed as beta-arrestin recruitment by Nanoluciferase complementation-based assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 997.24, ALogP -3.65, HBA 13, HBD 16, PSA 422.63, QED 0.02
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CC/C(=C\c3ccccc3)C2=O)cc1
InChIKey: RORJSWDCBLFIPA-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 423.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.47, ALogP 4.48, HBA 3, HBD 2, PSA 75.43, QED 0.48
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc5nc(C)n(C(C)C)c5c4)n3)cc21
InChIKey: IOQHERPFVRHLIL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.66, ALogP 4.7, HBA 9, HBD 1, PSA 97.64, QED 0.36
Compound (SMILES): c1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)s2)cc1
InChIKey: BIKNRIYWNXONFY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.48, ALogP 3.37, HBA 4, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(Cl)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: CVHQOWWZVAISNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.98, ALogP 5.49, HBA 5, HBD 1, PSA 58.36, QED 0.39
Compound (SMILES): COc1cc(CCC(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)ccc1O
InChIKey: KNZSQDRWLNDLPZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.56, ALogP 2.8, HBA 6, HBD 1, PSA 100.04, QED 0.6
Compound (SMILES): O=C(NCCC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: CRPRXONJFCMJPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 31210 nM (pChEMBL 4.510000228881836)
Descriptors: MW 563.62, ALogP 6.12, HBA 4, HBD 3, PSA 90.12, QED 0.24
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(C)ccc1NS(=O)(=O)C1CC1
InChIKey: XZSURIRSTGBYKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.45, ALogP 3.69, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(OC)cc2c1C#N
InChIKey: JKMJTATVHPYHNG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4028 nM (pChEMBL 5.389999866485596)
Descriptors: MW 563.44, ALogP 7.28, HBA 7, HBD 2, PSA 105.5, QED 0.22
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: GEJILRRXJVSBCM-PVYXKRRNSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to DOT1L (unknown origin) assessed as inhibition constant
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.45, ALogP -0.98, HBA 11, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: YJEGTRPXGMXUTO-OSDILXSKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 588.06, ALogP 4.29, HBA 9, HBD 3, PSA 113.41, QED 0.41
Compound (SMILES): NC(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3NC2=O)cc1
InChIKey: BKUFWNBDTQDFTG-UHFFFAOYSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN (unknown origin) by high-throughput ELLA-type assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 499.58, ALogP 2.29, HBA 7, HBD 3, PSA 133.55, QED 0.45
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)CN1
InChIKey: IFSUMAIZBYPPJM-WHUIICBVSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 381.23, ALogP 3.47, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccccc1
InChIKey: JLVJOCQFXIDWBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.57, ALogP 4.84, HBA 5, HBD 1, PSA 74.13, QED 0.71
Compound (SMILES): Ic1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1
InChIKey: JMEJTSRAQUFNOP-TURZUDJPSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.43, ALogP 5.23, HBA 8, HBD 1, PSA 78.77, QED 0.18
Compound (SMILES): O=C1CC(c2ccc(Cl)c(Cl)c2)=NN1c1ccccn1
InChIKey: WNVSAWKECCAIKA-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.15, ALogP 3.53, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(I)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: YJVVQHCDXSDCCL-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 799.33, ALogP -1.13, HBA 19, HBD 7, PSA 316.76, QED 0.09
Compound (SMILES): CC(C)C=C(C#N)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: DNZPBTTVMCIORV-NSOVKSMOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange measured by HTRF assay
Measurement: IC50 = 283.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 653.23, ALogP 5.36, HBA 9, HBD 0, PSA 112.62, QED 0.23
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cc1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: JGLIJXJNARHWBK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 527, ALogP 5.59, HBA 6, HBD 2, PSA 113.77, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2cc(O)ccc21
InChIKey: RLOCYFFTXGLYGZ-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4F)c3n2)C1
InChIKey: GWONKIZDBRZSMH-MCMMXHMISA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 545.44, ALogP 4.26, HBA 9, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): COc1ccc(/C=C\C(=O)c2ccc(Br)c3cc(-c4ccc(F)cc4)oc23)cc1
InChIKey: WYRFZTFZPZDGIF-PQMHYQBVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.29, ALogP 6.91, HBA 3, HBD 0, PSA 39.44, QED 0.24
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(Cl)cn2)C[C@@H]1C
InChIKey: ARPOIMNRYOLMEZ-ZUZCIYMTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.83, ALogP 3.13, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1)C1CC1
InChIKey: QFKVEVOGGCTCKS-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 30.06 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.53, ALogP 3.12, HBA 9, HBD 3, PSA 126.72, QED 0.36
Compound (SMILES): CC[C@]1(F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC[C@H]1O
InChIKey: AEYPTUROGFRRAO-OSHKRJKKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.74, ALogP 4.45, HBA 9, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ncc(Cl)cn1)C[C@H](C)N2C(C)=O
InChIKey: OUPJXFZVMIIGSN-MEDUHNTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.87, ALogP 3.18, HBA 5, HBD 2, PSA 87.22, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: KDHCYLDWEYOHEV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 2171 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.42, ALogP 1.19, HBA 6, HBD 3, PSA 119.75, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: ZOYPKTWTIPJEIK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.99, ALogP 6.11, HBA 6, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): O=C(Cn1nc2ncccc2c1NC(=O)Cn1nc2ncccc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1)Nc1[nH]nc2ncccc12
InChIKey: WENMCQOIGJKWQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 698.75, ALogP 2.48, HBA 13, HBD 4, PSA 196.77, QED 0.15
Compound (SMILES): C=CC(=O)NCCc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: ZJHISUJEQWHKOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 556 nM (pChEMBL 6.25)
Descriptors: MW 469.45, ALogP 1.77, HBA 8, HBD 4, PSA 144.03, QED 0.37
Compound (SMILES): O=C(CCN1CCOCC1)Nc1n[nH]c2ncccc12
InChIKey: SHSAGNIXIDZUQJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 275.31, ALogP 0.62, HBA 5, HBD 2, PSA 83.14, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccnc3)nc(N3CCOCC3)c2=O)cc1
InChIKey: QMAMKVSMBUGRMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.43, ALogP 1.31, HBA 8, HBD 2, PSA 109.58, QED 0.48
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: WHEOROSMGIWJSB-DEOSSOPVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.55, ALogP 4.82, HBA 6, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1
InChIKey: CTDIBDPQAAHAGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 4659 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.86, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(F)cc3F)cs2)cc1O
InChIKey: MYRBDBFOPPDCOI-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 407.42, ALogP 4.3, HBA 5, HBD 4, PSA 94.48, QED 0.48
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: ACWCTQWBGBEJSE-IBGZPJMESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.65, ALogP 4.33, HBA 9, HBD 3, PSA 135.2, QED 0.37
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)o[11c]1=O
InChIKey: RBWUKXWSNXXLOG-SQZVAGKESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: QGUPEQLFTNNQQK-UHFFFAOYSA-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 = 47540 nM (pChEMBL 4.320000171661377)
Descriptors: MW 417.62, ALogP 3.16, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: GZQFKMHJCKWDJN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.32, ALogP 6.25, HBA 5, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(-c3nn(C(C)(C)C)c4nc[nH]c(=O)c34)c2)cc1
InChIKey: HVIHBNKZXQWXIL-LDADJPATSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.52, ALogP 4.1, HBA 7, HBD 2, PSA 125.69, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OOCFPHQKADFTTR-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1208.58
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2c(cnn2C)c1
InChIKey: CCIZLNJTQPBDJE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.39, ALogP 2.15, HBA 7, HBD 1, PSA 82.45, QED 0.85
Compound (SMILES): CNC(=O)[C@]12C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1[C@H]1C[C@H](F)[C@@H]2C1
InChIKey: JKGVUHSKYFFPBH-JFACMUCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.34, ALogP 2.18, HBA 4, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccccc2Cl)cc1
InChIKey: XJIPDOGAIIQRGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 245.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.81, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4C)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: JRCJXODVUXPOGA-CYWCHRQTSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK2 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 492.97, ALogP 3.22, HBA 9, HBD 2, PSA 117.18, QED 0.44
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1coc(-c2ccc(O)cc2)n1
InChIKey: WFLPVPNPHDTGEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): O=c1[nH]cc(CCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: YIASGIMSIFVHQL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 284.24, ALogP 1.87, HBA 2, HBD 2, PSA 65.72, QED 0.84
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2F)n1
InChIKey: HAPAUTSWUJUYGK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli N-terminal hexahstidine-tagged TS by steady-state kinetic analysis
Measurement: IC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.33, ALogP 2.94, HBA 5, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): O=C1CSc2cc(OCCCc3ccccc3)ccc2N1
InChIKey: NZQCNZRRSOGPOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 299.39, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2
InChIKey: BBBBWEPMETWDGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Negative allosteric modulation activity at human P2X7 receptor expressed in human 1321N1 cells assessed as ATP induced calcium response by measuring ATP EC50 at 40 nM
Measurement: EC50 = 6617 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.5, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc([18F])cc4)CC3)c2c1
InChIKey: IFMQODYDAUKKEN-FNNGWQQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 407.49, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(C#N)c2)[C@H]1NC(C)=O
InChIKey: LNBQVADZSQKTID-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 197.77 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.59, ALogP 4.18, HBA 5, HBD 3, PSA 111.45, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(C)(C(=O)O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: KQDYMHHPZSOVKG-OQSIPPEMSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring inhibition constant
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1157.33
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccccc3-c3ccccc3)=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: IHORPYABBFUYQT-CZDNGCRJSA-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 = 75530 nM (pChEMBL 4.119999885559082)
Descriptors: MW 735.74, ALogP 3.76, HBA 14, HBD 1, PSA 188.29, QED 0.19
Compound (SMILES): CCCNc1nc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc2ccccc12
InChIKey: AEYYUVYSMXDKHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.57, ALogP 3.13, HBA 7, HBD 2, PSA 90.46, QED 0.58
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(Cl)cc3)n2)cc1C(F)(F)F
InChIKey: KVLWZAFLGWIHDQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.78, ALogP 4.35, HBA 4, HBD 1, PSA 70.71, QED 0.7
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCC(N(C)C)C2)cc1
InChIKey: RQRGLHKBMMCLMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.59, ALogP 5.06, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(CC6CC6)C[C@H]5C4)cc3)nc2n1-c1ccc(C(C)(C)O)cn1
InChIKey: OBFVDDKJEZSPBZ-ZRZAMGCNSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of N-terminal GST-tagged wild-type WEE1 (215 to 646 residues) (unknown origin) expressed in Sf21 insect cells incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 566.71, ALogP 3.91, HBA 10, HBD 2, PSA 104.34, QED 0.29
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)CNC(=O)OCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: IYGSXKPOMYQBNS-RZUBCFFCSA-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 ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 0.88, HBA 8, HBD 2, PSA 148.18, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)C(C)(C)C)cc1
InChIKey: ZSCOIFSUFMYZEZ-YSWDPXALSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TR-FRET Assay for ERBB Kinases: All compounds and PROTACs were serially diluted in three-fold increments using 100% DMSO, followed by an intermediate 10-fold dilution using Buffer A (50 mM HEPES, pH 7.5, 50 mM NaCl, 10 mM MgCl2, 1 mM DTT, and 0.1% Pluronic F-68). Two microliters of serially diluted compound or PROTAC were then transferred to black 384-well Proxiplates (PerkinElmer, #6008260) using an Integra Viaflo96. Next, 10 uL of protein kinase in Buffer A was added to each well of the assay plate and pre-incubated with compound for 10 minutes. Kinase reactions were then initiated by addition of 5 uL substrate mix containing 3 mM ATP and 30 uM fluorescein-labeled Poly-GluTyr (Thermo Fisher, #PV3610) in Buffer A and allowed to proceed for 10 minutes at room temperature. Reactions were quenched by addition of a 5 uL mixture containing 5 nM LanthaScreen® Tb-pY20 Antibody (Thermo Fisher, #PV3552) and 40 mM EDTA in Buffer A. Assay plates were then read using a Synergy2 (Biotek Instruments, Winooski, Vt.) via excitation thru a 340/20 nm bandpass filter and emission collected thru 490/10 nm (donor) and 520/25 nm (acceptor) bandpass filters. The final kinase concentrations used for each 15 uL reaction were as follows: 0.2 nM EGFR Exon20NPG (SignalChem, #E10-132GG), 0.1 nM wild type EGFR (BPS Bioscience, #40187), 0.3 nM EGFR L858R/T790M/C797S (BPS Bioscience, #40351), 0.1 nM EGFR L858R (BPS Bioscience, #40189), 0.4 nM L858R/T790M (BPS Bioscience, #40350), InM EGFR Dell9 (SignalChem, #E10-122JG), 10 nM EGFR Dell9 T790M (SignalChem, #E10-122KG), 0.3 nM Her2 (BPS Bioscience, #40230), 15 nM Her2 InsYVMA (SignalChem, #E27-13BG).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1030.62
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: QTWFIKLRXYTIAV-QKLXZVGWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 19.74 nM (pChEMBL 7.710000038146973)
Descriptors: MW 671.77, ALogP 3.77, HBA 8, HBD 2, PSA 133.93, QED 0.16
Compound (SMILES): CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(n3)OCCCOC(=O)N12
InChIKey: FHGPLEXQYXUKIC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 467.59, ALogP 2.42, HBA 7, HBD 1, PSA 107.06, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCCOC1)NC2=O
InChIKey: DZHOCRWSAZSRBN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.47, ALogP 4.96, HBA 5, HBD 2, PSA 89.55, QED 0.53
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: FPYQGBMERPFABP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 637.71, ALogP 1.88, HBA 12, HBD 5, PSA 202.15, QED 0.11
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GYDUTYIAVPOEOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.61, ALogP 4.96, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)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)Cc1ccccc1[N+](=O)[O-]
InChIKey: XJNDPORHXKXPJY-YKKXUYLKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1060.13
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(C#N)c4)cc23)C1
InChIKey: GNXXBOTXRFDUTI-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 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.49, ALogP 3.06, HBA 8, HBD 1, PSA 104.03, QED 0.69
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Sc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C
InChIKey: FCZGBMYUPODVJB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 17.59 nM (pChEMBL 7.75)
Descriptors: MW 649.23, ALogP 5.47, HBA 11, HBD 3, PSA 135.01, QED 0.21
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)cc1
InChIKey: QIPRFCBRQFAWQC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.8, ALogP 3.72, HBA 5, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(-c3ccc(C(F)(F)F)cc3)cc(O)c12
InChIKey: GIBNSMTXCIZHIY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.34, ALogP 5.85, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): O=c1cc(C[n+]2cn(Cc3ccc4ccccc4c3)c3ccccc32)c2ccc(O)cc2o1.[Cl-]
InChIKey: CLKMJWKASTUJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped flow CO2 hydrase assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.49, ALogP 4.99, HBA 4, HBD 1, PSA 59.25, QED 0.31
Compound (SMILES): Cn1cnc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)c1
InChIKey: KMQNIZLNBHWXIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.19, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): Cc1nc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CHUDIJJINHPGKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.54, ALogP 6.02, HBA 8, HBD 2, PSA 87.38, QED 0.38
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2csc(N3CCNCC3)n2)c1CCC(F)(F)F
InChIKey: MWUAUINBVTULOI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 386.44, ALogP 3.55, HBA 5, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: UGTXNBRDYYKNDQ-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.72, ALogP 0.33, HBA 6, HBD 8, PSA 218.31, QED 0.07
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)C(C)(C)C#N)cc12
InChIKey: XQNMIBIMRDZGLC-NYVOZVTQSA-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 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.67, ALogP 2.38, HBA 8, HBD 4, PSA 179.48, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCO
InChIKey: LCFWQIPNOMDXPJ-FYQPLNBISA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.56, ALogP -0.03, HBA 8, HBD 6, PSA 171.21, QED 0.16
Compound (SMILES): COc1cc(F)cc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: CAAWSPMLCMFRMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human CHK1 expressed in baculovirus infected Sf9 insect cells using FAM-P10 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.39, ALogP 2.36, HBA 8, HBD 3, PSA 134.76, QED 0.5
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: ZVDYCLIYIAFRGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.52, ALogP 2.92, HBA 7, HBD 3, PSA 98.99, QED 0.45
Compound (SMILES): COc1cc(O)c2c(c1C(=O)C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OVWNISZEDGSZTK-HNNXBMFYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 4.83, HBA 6, HBD 1, PSA 89.9, QED 0.55
Compound (SMILES): C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)N[C@@H]4CCCN(C)C4)cc3)nc21
InChIKey: DPPNUGHHPDHVMX-SFGWALBWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 510.66, ALogP 3.16, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCCC3)c2n1
InChIKey: JXVLTDGQDFESCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.6, ALogP 4.74, HBA 7, HBD 3, PSA 105.4, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: FPRZUWYPXHLIPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 386.46, ALogP 4.2, HBA 4, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): CCN1C(=O)/C(=C2\Nc3ccccc3C2=O)c2cccnc21
InChIKey: BLWQKSOHDCKPNB-YPKPFQOOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.31, ALogP 2.47, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCSC3)cc2)c1OC
InChIKey: USCJNFHZPVWTEF-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 575.65, ALogP 3.34, HBA 9, HBD 4, PSA 154.65, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: HAXNHVLKQBGHQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.31, ALogP 1.82, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccn(Cc3cc(-c4ccc(Cl)s4)on3)c2)CC1
InChIKey: ATLGHKYQBCFBNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.98, ALogP 4.51, HBA 6, HBD 1, PSA 63.3, QED 0.62
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2noc(-c3ccc(Cl)cc3)n2)c(F)c1
InChIKey: VDQXYNRFYAKLFH-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]c2=O)c1
InChIKey: RSHXPFXZJNUHBB-LICLKQGHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 294.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2cccc(Br)n21
InChIKey: FVHJGGSAUVMAIZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.02, ALogP 3.16, HBA 3, HBD 0, PSA 44.24, QED 0.38
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(Cl)cc1
InChIKey: KKCOCXIMEGOSOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 142.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 564.47, ALogP 5.39, HBA 8, HBD 1, PSA 89.32, QED 0.3
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3CCc1ccccc1
InChIKey: DMHIMCIOGMDYCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.83, ALogP 4.64, HBA 1, HBD 2, PSA 27.82, QED 0.72