lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C
InChIKey: BAZWKFQIMWZNND-XRKRLSELSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 758.76, ALogP 4.54, HBA 10, HBD 5, PSA 223.04, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: OWSDZRKVENXTPU-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1402.62
Compound (SMILES): COc1ccc(C)c(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)c1
InChIKey: ILNPRPDZPMMPGU-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.45, ALogP 2.67, HBA 8, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1nc2ccccc2s1
InChIKey: QHCBQJCRMBXMOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIKey: XFOCMFZFOPJMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.71, ALogP 7.02, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OSZHJPUENJAJIV-HTRMGZLOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2nc[nH]c2n1
InChIKey: OFRMASLPWOMYHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant TTK expressed in Escherichia coli Rossetta 2 (DE3) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.65, ALogP 3.99, HBA 10, HBD 4, PSA 145.36, QED 0.26
Compound (SMILES): NCc1ccccc1C1(O)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OWRPMRXVCLYQME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.44, ALogP 6.06, HBA 3, HBD 2, PSA 49.49, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCOCC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: OYWBIGVTDCEUEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to partial length human EGFR L858R/T790M double mutant expressed in mammalian system by KINOMEscan assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 538.57, ALogP 3.14, HBA 11, HBD 2, PSA 127.91, QED 0.3
Compound (SMILES): Brc1ccc(Cn2c(Cn3ccnc3)nc3ccccc32)cc1
InChIKey: JPWVWOAGUCXZLR-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.25, ALogP 4.09, HBA 4, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): S=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: WVZZVKVSTUCHMC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 322.82, ALogP 6.64, HBA 2, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): NC(=O)c1ccc(-c2cncc(C(=O)O)c2)cc1
InChIKey: GYWRZUBPBRIHMV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.23, ALogP 1.55, HBA 3, HBD 2, PSA 93.28, QED 0.85
Compound (SMILES): Cn1c(=O)n(-c2cc(-c3cc(Cl)ccc3F)nc3[nH]ccc23)c2ccncc21
InChIKey: HESAPDRVFTXZTE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.81, ALogP 4.06, HBA 5, HBD 1, PSA 68.5, QED 0.49
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: QABQGNKUVHFGFL-CYBMUJFWSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Fc1cc(-c2cccc3nccn23)cc(F)c1Oc1nccc2occc12
InChIKey: DAYFKRZGFYQTIO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 363.32, ALogP 5.21, HBA 5, HBD 0, PSA 52.56, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1ccccn1
InChIKey: SHJFYUNXDIIBIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.61, ALogP 3.35, HBA 8, HBD 1, PSA 69.65, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: VPOHLDGHTIWBDX-NSSVMBABSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 4289.86
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)cc1)C2=O
InChIKey: UVYVRAATXCFMQQ-KQWNVCNZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.52, ALogP 3.24, HBA 6, HBD 2, PSA 121.62, QED 0.42
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(C)ccc2o1
InChIKey: AWLAWBNOZKJSML-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.54, ALogP 5.79, HBA 6, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): O=C(CCc1csc(CCc2ccc(O)c(O)c2)n1)NO
InChIKey: SFEHKYUXDXCVOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.36, ALogP 1.78, HBA 6, HBD 4, PSA 102.68, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nc(C)nc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: HPERXRPHIDEBBG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.32
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2c1
InChIKey: ISEPXBYESNZGEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4171 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.29, ALogP 3.72, HBA 5, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c12
InChIKey: CZLSEABFCZWLAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
InChIKey: IVYACETTWFJKQK-IAGOWNOFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in Escherichia coli using CEC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.56, ALogP 2.39, HBA 7, HBD 3, PSA 152.83, QED 0.47
Compound (SMILES): Cc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C
InChIKey: LWSSZUOUUFDSFH-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.84, ALogP 4.33, HBA 3, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): COc1ncc(-c2cc(OCCCCNc3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: UIKJHSLORQNEGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 493.5, ALogP 3.33, HBA 10, HBD 3, PSA 144.27, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1F
InChIKey: DIPLFYSXCXQAEZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 5.44, HBA 2, HBD 3, PSA 69.81, QED 0.43
Compound (SMILES): O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: OSATXCGVOWUMIG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.59, ALogP 2.64, HBA 10, HBD 2, PSA 108.12, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1
InChIKey: FNLXCXRTMDGCOX-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.8, ALogP 4.72, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(NC)ncnc32)C1
InChIKey: KSJXHYQHYJPCLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.56, ALogP 4.63, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): COc1ncc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C)cn1
InChIKey: NXWYKXBJWDAUGL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.58, ALogP 3.91, HBA 7, HBD 1, PSA 103.18, QED 0.59
Compound (SMILES): Cc1cc2nccn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: KNEMNCXYOJXMIS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.42, ALogP 2.18, HBA 9, HBD 1, PSA 91.27, QED 0.59
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: CMXQXTSJKVBANJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 515.7, ALogP 4.84, HBA 7, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) after 4 hrs
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SIRNCVDOMIOFAK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.65, ALogP 4.55, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: BZVHDUPNUTVWEY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.32, ALogP 5.56, HBA 3, HBD 0, PSA 78.97, QED 0.21
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1
InChIKey: DXMGHCDNGMJDDD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.45, ALogP 3.13, HBA 8, HBD 1, PSA 90.22, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-IAUPTCCMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: LWFHQTPUPSDRRG-NMAPIIIOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1667.94
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIKey: ZBLUZDMCWVXSDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 6476 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.35, ALogP 2.88, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: MSCGJIPGLNAXRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 479.47, ALogP 2.57, HBA 10, HBD 2, PSA 135.48, QED 0.29
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(I)cc1O
InChIKey: GEPVCTCKAKBDMS-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.19, ALogP 2.67, HBA 5, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): CC(C)(O)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FBPQKTQQDYFTAW-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.5, ALogP -1.89, HBA 13, HBD 5, PSA 208.93, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCCN
InChIKey: FNKMWVAWPMHKHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.62, ALogP 1.99, HBA 8, HBD 2, PSA 82.78, QED 0.67
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): O=C(OC1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: QLPPEABRLZRBBZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.63, ALogP 5.1, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)cc(C)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MSVOAIOAPRWHCG-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.86, ALogP 2.52, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UDBREAHLTOCRAF-PLAJYJEJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.219 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3730.23
Compound (SMILES): COc1ccc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc1
InChIKey: SXOSJLKWNDDRLF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.48, ALogP 5.64, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): C[C@H](Nc1nccc(N2CC3(CC3)OC2=O)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: QSZLWPFCIYOZRW-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 5858 nM (pChEMBL 5.230000019073486)
Descriptors: MW 470.46, ALogP 4.44, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C.N.N
InChIKey: GPJHRWSBAWQQDQ-PJMCFFOBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.83, ALogP 4.33, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCc2ccccn2)c1OC
InChIKey: OXIRLLVPYPWPEK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 515.55, ALogP 4.1, HBA 8, HBD 4, PSA 130.16, QED 0.26
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: OFWRCLCBHUQUTM-MFPTYQIQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 20 hrs by fluorescence polarization assay
Measurement: IC50 = 64.55 nM (pChEMBL 7.190000057220459)
Descriptors: MW 622.76, ALogP 5.45, HBA 8, HBD 4, PSA 149.57, QED 0.25
Compound (SMILES): Cn1nc(COc2cccc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: YOWSXWDXCBUJCF-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of human PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.87, ALogP 4.38, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: JOIVAEYUULQRLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.36, ALogP 4.07, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O
InChIKey: ZYOCOSMBXURJEZ-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.21, ALogP 3.22, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4ccccc4)ncc3C(N)=O)CC2)nc1
InChIKey: DCHOIOVTXGTPJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.49, ALogP 3.27, HBA 7, HBD 3, PSA 119.96, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: CQOVFYXUMLDBMQ-CTDFXDFQSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 575.66, ALogP 4.11, HBA 11, HBD 0, PSA 111.22, QED 0.15
Compound (SMILES): CCCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: COTMDVGGTIZRGD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL3-induced beta-arrestin recruitment incubated for 30 mins followed by CCL3 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.81, ALogP 2.59, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: IQTLQQJGKAUGJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 371.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 772.9, ALogP 9.12, HBA 10, HBD 0, PSA 112.83, QED 0.08
Compound (SMILES): C#CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)c(S(=O)(=O)F)c2)cc1S(=O)(=O)C(F)(F)F
InChIKey: QJNDOGVVRBJVRJ-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 815.89, ALogP 6.09, HBA 10, HBD 2, PSA 146.79, QED 0.06
Compound (SMILES): CCNc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: DGUCUZCQZCIVDR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 241.29, ALogP 2.28, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
InChIKey: MFZKTINXWPQHBG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(CCCNCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C2=O
InChIKey: DHUSVNUTAIMBPO-HWGAATHTSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 561.66, ALogP 0.49, HBA 10, HBD 5, PSA 157.66, QED 0.18
Compound (SMILES): C=C(C)Cn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIKey: AGVBYMJWMOKXLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 254.3, ALogP 2.1, HBA 5, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KBUFEZZQKFCQEP-SGNBYVAPSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 2014
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)nc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: HZFXQHPLBDWPPX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.4
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: CLMQDFHHJKSIMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 534.47, ALogP 4.51, HBA 7, HBD 2, PSA 123.94, QED 0.34
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: IUQMWSWMAITNMI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.49, ALogP 2.68, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): c1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: FWMODKNVZLANTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 4.81, HBA 4, HBD 0, PSA 32.51, QED 0.49
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CC(=O)NCCNC(=O)Cc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: IXPWDDPUUFFEMJ-UIOOFZCWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 558.72, ALogP 1.18, HBA 8, HBD 6, PSA 141.18, QED 0.14
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3)S2(=O)=O)C1
InChIKey: GNZPLAFBDABVBX-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.31, HBA 4, HBD 0, PSA 67.65, QED 0.78
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIKey: RWFLDXRPMXAIED-KOUNCHBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 369.55, ALogP 3.67, HBA 3, HBD 2, PSA 58.36, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCCCC2)cc1)c1ccc(OCCCCCCN2CCCCC2)cc1O
InChIKey: NNTWFLMYYMLOEO-OQKWZONESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 590.85, ALogP 8.14, HBA 6, HBD 1, PSA 62.24, QED 0.1
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: ISYRNSLKFLBBNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 240.27, ALogP 1.67, HBA 3, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)[nH]1
InChIKey: WAXBFCITEAKKMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 5.08, HBA 5, HBD 2, PSA 96.85, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): O=C1C(=O)C(Nc2ccc3c(c2)B(O)OC3)C1Nc1ccc2c(c1)B(O)OC2
InChIKey: SWHLCYPINMHIMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.96
Compound (SMILES): CN1C(=O)Cc2cc(Sc3nn([C@H]4C[C@H](O)[C@@H](COS(N)(=O)=O)O4)c4ncnc(N)c34)ccc21
InChIKey: ZKQUHMJFSOHGIK-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.55, ALogP -0.05, HBA 12, HBD 3, PSA 188.78, QED 0.41
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)c(F)c1
InChIKey: QTFDNHMRWRHFGL-VWLOTQADSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: JDQQWZLAVFZPBI-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.49, ALogP 4.91, HBA 8, HBD 2, PSA 125.72, QED 0.34
Compound (SMILES): CC1CCc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: UGPVCHCCEJAXDR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.36, ALogP 3, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIKey: PDRDJMMDVAHCEE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.3, ALogP 3.61, HBA 5, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: UNHBMNRSRMFUBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 497.48, ALogP 4.58, HBA 7, HBD 2, PSA 104.29, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: GXDPDPWEYNCDFS-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.38, ALogP 2.08, HBA 5, HBD 2, PSA 98.65, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O
InChIKey: FVOFJUUNGCZWNZ-PNCVTYTPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1793
Compound (SMILES): FCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GSEMJTPMJBMBRO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NNCCC#N)cc1.O=C(O)C(F)(F)F
InChIKey: OJAQYXCOIGRQFF-CALJPSDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 58.12 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.51, ALogP 3.36, HBA 4, HBD 4, PSA 92.74, QED 0.24