lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIKey: HXWXJCYFLVBYHO-FAORDRHVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.41, ALogP 5.27, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: YMVYYIAONWMWNZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: CZWPFWOPGZGECY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.71, ALogP 5.45, HBA 9, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FQGGNELGQIQAHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Partial agonist activity at human mAChR1 receptor expressed in F1pIn CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.53, ALogP 3.23, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: IHTWLDYZBSNVES-JDFSLKTNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1551.78
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIKey: SOUDJAGEISDWBV-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.21, ALogP 0.8, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: RYRTVXCXZPFWGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.51, ALogP 3.17, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): N#Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: MBMINXDPXIMQPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.37, ALogP 4.05, HBA 6, HBD 1, PSA 76.67, QED 0.6
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
InChIKey: PELJKMLXUPTOKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.36, ALogP 4.18, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
InChIKey: IJQCDAAODIMGGK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by phosphatase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 5.04, HBA 4, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
InChIKey: CDAYEBKMDIJVNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of N-terminal biotin-labeled SMRT-ID1 (2339 to 2363 residues) from recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli by TR-FRET assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK G1202R mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant VEGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF.Cl
InChIKey: WOLGREOFOSUDDA-KALLACGZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 expressing HEK cells assessed as induction of beta-arrestin2 recruitment after 20 hrs by Tango assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: VKGYDOYSYVLFIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GUBKGLDQJZXPTI-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 429.47, ALogP 0.5, HBA 13, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: YNGXWVIJSUJZSG-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of recombinant human CBR1 using isatin as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.34, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length recombinant human His6-tagged PARP2 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in EGF-induced Akt phosphorylation at S473 pre-incubated for 1 hr followed by EGF stimulation for 30 mins by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai2 after 10 mins by BRET assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human adrenergic alpha1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FQGGNELGQIQAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 408.53, ALogP 3.23, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: RYRTVXCXZPFWGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.51, ALogP 3.17, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): N#Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: MBMINXDPXIMQPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.37, ALogP 4.05, HBA 6, HBD 1, PSA 76.67, QED 0.6
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
InChIKey: PELJKMLXUPTOKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.36, ALogP 4.18, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
InChIKey: CDAYEBKMDIJVNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of N-terminal biotin-labeled NCOR-ID1 (2253 to 2277 residues) from recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli by TR-FRET assay
Measurement: EC50 = 4097 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Competitive inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by Michaelis-Menten plot analysis
Measurement: Ki = 21.99 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF.Cl
InChIKey: WOLGREOFOSUDDA-KALLACGZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 expressing HEK cells assessed as induction of beta-arrestin2 recruitment after 20 hrs by Tango assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-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 MST dimerization binding assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced wild-type EGFR phosphorylation in human A431 cells pre-incubated for 1 hr followed by EGF stimulation for 30 mins by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai3 after 10 mins by BRET assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the compounds of the present invention at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid. To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the compounds of the present invention. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled LCOR (39 to 63 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexpressing Galphao1 assessed as induction of nucleotide exchange preincubated for 30 mins followed by addition of [35S]GTPgammaS measured after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFRalpha (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha4beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS1 ADP-ribosyltransferase/sterile alpha motif domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in EGF-induced Akt phosphorylation at S473 pre-incubated for 1 hr followed by EGF stimulation for 30 mins by Western blot analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoA after 10 mins by BRET assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]AB-MECA from recombinant mouse A1AR expressed in HEK293 cells assessed as inhibitory constant by radio ligand binding assay
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2/TEK (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled NCoA3 (607 to 631 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human RIPK3 using MBP as substrate by [gamma33-ATP] based radiometric assay
Measurement: EC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 and GRK2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant human His6-tagged PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated for 2 to 90 mins followed by 6-fold dilution
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoB after 10 mins by BRET assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled NCoA3 (671 to 695 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated for 2 to 90 mins followed by 6-fold dilution
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of renilla luciferase 2-tagged beta-arrestin-1 recruitment after 15 mins by BRET assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX/ETK (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled PGC1alpha (196 to 221 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PDL1 assessed as dissociation constant by MST method
Measurement: Kd = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49