lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 50 uM by fluorescence based analysis
Measurement: IC50 = 4767 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(N4CCNCC4)cc3OC)c12
InChIKey: VNEZBJQEOUIBII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.53, ALogP 2.09, HBA 9, HBD 3, PSA 106.15, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CNc2cccc3c2CCC3)cc1
InChIKey: ISBMNRKBWKBERC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2
InChIKey: CZXYGMMNZFMVLX-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 3360.86
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc21
InChIKey: SLKHMZQUNIHINK-WSVATBPTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3nccs3)n21
InChIKey: ACJDTAHNIFCCHB-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) by ELISA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 501.55, ALogP 3.59, HBA 8, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCNC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: DCLPWLNTZCASQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 453.51, ALogP 4.08, HBA 7, HBD 3, PSA 104.3, QED 0.43
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: RVSPPVBZRQFLQY-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: POJQIKDJXRBCBV-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3367.85
Compound (SMILES): O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: DCAVBOVLZYNAEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.36, ALogP 3.91, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: RVCUEWHONHTRDF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.4, ALogP 3.14, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: YLLANSUFHZXCCG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.21, ALogP 3.92, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KBMQGIPVJGXLOU-SOFYXZRVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 2, PSA 71.95, QED 0.79
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)nn1)c1nnc(C)n1-2
InChIKey: UJFLKMREHPPIRZ-SFHVURJKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.01, ALogP 3.63, HBA 9, HBD 1, PSA 102.88, QED 0.46
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: YLLTWXHBMGFCTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 524.05, ALogP 4.6, HBA 9, HBD 1, PSA 97.94, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)O[C@@H]1CN(CCCCc3ccccc3)C[C@@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-MBMVPVEPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCCCCCCCN1CCN(C(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1
InChIKey: ORWFINKCFKZTRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.69, ALogP 2.69, HBA 5, HBD 1, PSA 104.02, QED 0.51
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NRULZZDXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): CC(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: BDPCBOZKNZJHSL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 524.4, ALogP 7.62, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2Cl)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ONFHWJUGRMUDHQ-ZVBGSRNCSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by absorbance based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SWUUKXHSXJMHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.64, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.63
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)nc4)nc3c2)cnc2c1NCCO2
InChIKey: CXRNFFMYMGRLJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.54, ALogP 3.49, HBA 9, HBD 2, PSA 118.99, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O
InChIKey: HDESYZHTQAEDLX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of K22-[TAMRA]-Nle-17,30-PP from human Nluc-tagged Y4R transfected with COS-7 cells assessed as inhibition constant of pancreatic polypeptide incubated for 5 mins followed by substrate addition by NanoBRET assay (Rvb = 2.7 nM )
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): Nc1nc(Cl)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YREJGOVMVZFJDC-XIGBOZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.86, ALogP 1.76, HBA 9, HBD 3, PSA 110.08, QED 0.59
Compound (SMILES): Cc1ncc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: IQNUJGAJYQZMTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.42, ALogP 3.85, HBA 5, HBD 2, PSA 93.79, QED 0.54
Compound (SMILES): CSc1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: YGLJUHZYDURHAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins at 38 degC followed by incubation for 3 mins at 46 degC and later for 3 mins at room temperature and later treated with EA-3 reagent for 60 mins by InCELL Pulse thermal stabilisation assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.92, ALogP 5.87, HBA 6, HBD 1, PSA 50.7, QED 0.35
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2)cn1
InChIKey: SKSCGXZQWKQMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.4, ALogP 2.5, HBA 7, HBD 2, PSA 106.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-LLVKDONJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LJOGAGBJMYWIEF-XFCANUNOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of FKBP51 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 764.87, ALogP 4.91, HBA 12, HBD 1, PSA 151.76, QED 0.18
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CC1c1ccccc1
InChIKey: JJXYMLIIHQKXGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.4, ALogP 2.32, HBA 6, HBD 3, PSA 126.89, QED 0.5
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)CCOC5)nc3c2)cnc2c1NCCO2
InChIKey: LDDZVLRXZMJDHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJRANCWIWRLEJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.85, ALogP 3.89, HBA 7, HBD 3, PSA 119.23, QED 0.5
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: JTCSBLFMSCUVDR-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1
InChIKey: DVQOPNIPUIOXHU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Positive modulation of SK3 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.82, ALogP 3.56, HBA 7, HBD 1, PSA 73.45, QED 0.61
Compound (SMILES): CCOc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JZTMEOJBADVKCP-UPLOIYFPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length human HDAC3 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.15, HBA 5, HBD 3, PSA 92.59, QED 0.29
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QJAIGJBNENTORH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nc(C)sc3c2)C(=O)N1C
InChIKey: IXTKPNOXAVTBCW-GESOSKEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.52, ALogP 3.42, HBA 6, HBD 1, PSA 66.82, QED 0.77
Compound (SMILES): OB1OCc2ccc(-n3cc(-c4ccccc4)nn3)cc21
InChIKey: PBFLVGJFFQOHPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 277.09
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIKey: XADXLHOSTVLLIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Inhibition of human GluN2D receptor by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1COC2
InChIKey: OCRZEXONTRGXJJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 686.75, ALogP 3.37, HBA 12, HBD 2, PSA 153.34, QED 0.19
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-IMAQRSJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: BJWNWHKUOZZNRL-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.5, ALogP 2.39, HBA 9, HBD 3, PSA 105.32, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1
InChIKey: JJLXJZNQOUHQQE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PQAJMNITAQGSCS-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 60 to 120 mins by HTRF assay
Measurement: IC50 = 427.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21
InChIKey: JZOWIOVOZVPXCJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged human recombinant CK1delta (1 to 294 residues) expressed in Escherichia coli incubated for 60 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: AMRDEKYBJXNLRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 563.63, ALogP 5.86, HBA 9, HBD 2, PSA 115.66, QED 0.22
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NC)cc1)n2CCC(C)C
InChIKey: LDECOMYHPDABAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 450.58, ALogP 4.87, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
InChIKey: FRPGBGWSLAGPND-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): C[C@H]1CC(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MWKQYEXUIAHUAU-ZXGHGTNSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using biotinylated TK substrate in presence of [33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.37, ALogP 2.29, HBA 5, HBD 1, PSA 85.67, QED 0.94
Compound (SMILES): O=C(O)c1[nH]c2c(=O)oc3cc(O)c(O)cc3c2c1-c1ccc(O)c(O)c1
InChIKey: XULRUGHAJIARIV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged human recombinant CK1delta (1 to 294 residues) expressed in Escherichia coli incubated for 60 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.29, ALogP 2.46, HBA 7, HBD 6, PSA 164.22, QED 0.23
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: NBHYPBDUODSQHJ-DTPUHQDNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo substrate incubated for 30 mins by tracer based NanoBRET assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 544.69, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
InChIKey: IZMCUINTVDMYCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 340.32, ALogP 5.4, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4cccc(Cl)c4)n3)nc2)o1
InChIKey: PNVCYLAKDWTHNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): Cc1cn(-c2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)cn1
InChIKey: UCEDODRINHMTIB-GOSISDBHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 532.53, ALogP 4.77, HBA 8, HBD 1, PSA 93.24, QED 0.35
Compound (SMILES): Nc1nc2ccn(CCCCc3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: KYOKJEAGHHMCMW-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.45, ALogP 1.66, HBA 7, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): CC(C)(NC(=O)Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)c1ccccc1
InChIKey: WBXQHPRLMAYBJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin) using PI lipid kinase as substrate in the presence of 10 uM ATP by Adapta universal kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.74, ALogP 4.21, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2c(F)cccc2-c2ccccc2)CC1
InChIKey: IEFITNQZMCGBTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CNc1cccc(CCNC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: NTSJWYJCQINEHY-QPXQOZNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 493.53, ALogP -0.17, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): CCOC(=O)NCc1cc2ccccc2n1C1CCN([C@H]2CC[C@@H](C(C)C)CC2)CC1
InChIKey: WMQOWAAURKEWQE-GRGXKFILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 51.18 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.62, ALogP 5.74, HBA 4, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: TUHRNUPLCHHVBN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed uncompetitive inhibition of human AChE assessed as inhibition of constant by cornish-bowden plot analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 648.79, ALogP 4.99, HBA 8, HBD 0, PSA 88, QED 0.15
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1
InChIKey: YYHAWCXISXOLGW-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIKey: QFSOXITYRWOMFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal his6-tagged human recombinant KDM4E expressed in Escherichia coli using K9me3 as substrate by SPE-MS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: UVFANRIFEXGNPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-human CD3 stimulated human Jurkat T cells assessed as inhibition of SLP76 phosphorylation preincubated for 10 mins followed by anti-human CD3 stimulation and measured after 60 mins by Western blot analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 584.71, ALogP 4.75, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: QDOARVWOVAHJIU-PGRDOPGGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.62, ALogP 5.8, HBA 5, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: XVPOSDXOGZJHQQ-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.13, HBA 5, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC4(COC4)C3)cnn12
InChIKey: YSDJNGRXZGKAKJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.5, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5C[C@@H](C)O[C@@H](C)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: MVLRHACOUUDUCN-XICVLRSMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.72, ALogP 4.55, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCC3)C1
InChIKey: YFMOIJRIGRVZKR-BOXHHOBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XVCWHNLYGWNYPC-GNKBHMEESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 559.76, ALogP 2.7, HBA 6, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(OC(F)(F)F)cc1
InChIKey: JKLSGJJVZPRNDK-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.4, ALogP 6.34, HBA 7, HBD 2, PSA 110.61, QED 0.21
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 by Kinomescan method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CCC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRHTUMAXWWLASB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5109 nM (pChEMBL 5.289999961853027)
Descriptors: MW 441.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-NSHDSACASA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: JFQLPOKVIMPDJC-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.55, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VPTBDVGIPAWKIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 154.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 540.74, ALogP 3.7, HBA 6, HBD 2, PSA 95.74, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cc2)n1
InChIKey: PURIVPGRKIUWCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38 beta (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.32, ALogP 3.77, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: JFYQHSPNAYLJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 474.52, ALogP 5.38, HBA 6, HBD 2, PSA 107.72, QED 0.38
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: XRKKJGGYJHRJNY-OWDMVUQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.58, ALogP 2.46, HBA 11, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1C
InChIKey: ZKFBDKVTMILKJQ-SLVCOGOPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): Cn1ccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: LATSRERXTLVASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 226.24, ALogP 2.14, HBA 5, HBD 0, PSA 56.74, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2nn[nH]n2)c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: UBHITROHEGMUEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.62, HBA 6, HBD 1, PSA 87.24, QED 0.69
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PCPJWTDJGQCKGZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: DJFDWKLQGDBMEZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 48 hrs
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 611.67, ALogP 1.96, HBA 11, HBD 3, PSA 188.73, QED 0.14
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild-type partial length human recombinant JAK2 JH2 (unknown origin) (A829 to G1132 residues) expressed in mammalian expression system by competition binding assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: PVTVUOZOPYPPBJ-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.62, ALogP 2.7, HBA 10, HBD 4, PSA 132.37, QED 0.31
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QSATYTMYQAUJGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competitive MS binding assay
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 435.57, ALogP 5.16, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: OAUWJBUJGOVSTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38 beta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIKey: NMHURWAAXYDILD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.71, ALogP 3.12, HBA 7, HBD 1, PSA 78, QED 0.74
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-CYBMUJFWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](NS(C)(=O)=O)C2)n2nccc2n1
InChIKey: BALSFXPMGHRTOT-XYPYZODXSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 8935 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.42, ALogP 1.34, HBA 6, HBD 2, PSA 88.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIKey: VSSITLOFHBZIIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 161.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.5, ALogP 0.62, HBA 6, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cccc(C(=O)NCCN(C)C)c4)cnc3N)ccc2c1
InChIKey: XBDRAUPLGHAFCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at S916 residue in human PANC-1 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 454.57, ALogP 4.84, HBA 5, HBD 2, PSA 80.48, QED 0.4
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66