lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HWGGKSUESBGTAA-GYQVKVEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 445.52, ALogP 0.51, HBA 7, HBD 4, PSA 134.35, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCC3)c21
InChIKey: XECQFUSCVJJKNP-KEUPAEMYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNp by electrochemiluminescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 715.91, ALogP 5.05, HBA 11, HBD 0, PSA 117.46, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(N)n[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: DJORULJHGWXHKA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 592.77, ALogP 5.51, HBA 10, HBD 4, PSA 151.15, QED 0.2
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIKey: KRQDOZQITNXEFR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.33, ALogP 5.54, HBA 3, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4ccccc4)c3)ccc12
InChIKey: SIRSNKXGOCRFCT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 316.36, ALogP 3.02, HBA 4, HBD 2, PSA 76.7, QED 0.61
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(OC(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: WYEMMGSTLWFLPM-YDONVPIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.52, ALogP 5.19, HBA 4, HBD 3, PSA 104.89, QED 0.16
Compound (SMILES): CCOC(=O)C(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: XXOCRVCSJKWMKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.36, ALogP 1.63, HBA 10, HBD 1, PSA 112.37, QED 0.54
Compound (SMILES): CC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)cc(C)c2C1=O
InChIKey: ODEGDCHYZFNUKU-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.53, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])c(Cl)c2)nc(-c2ccccc2)n1
InChIKey: ISIUWAZURQHXHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.77, ALogP 4.76, HBA 5, HBD 1, PSA 80.95, QED 0.55
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: IOXJNMCHVIIQGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 448.29, ALogP 3.91, HBA 4, HBD 2, PSA 82, QED 0.32
Compound (SMILES): Fc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: XIIITDFMPLDPLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.23, ALogP 2.41, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)CC2)CCc2ccc(Cl)cc21
InChIKey: KAXUQVAHOIHHMX-HFMPRLQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.06, ALogP 6.1, HBA 2, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1CCOC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-RNXOBYDBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLVCSXHKGJTBHB-LQSFIQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1245.5
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMBYYIJBPDWQFF-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant soluble CD73 assessed as inhibition constant by radiometric assay
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.36, ALogP 0.39, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): N#Cc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: FMPQDAWBHQTYLF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 299.3, ALogP 3.29, HBA 3, HBD 1, PSA 70.32, QED 0.89
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)cn1
InChIKey: OILVNOZMRVRMFV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.42, ALogP 3.67, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(O)c2)c(F)c1
InChIKey: HPGPTUHVUXQNIL-QFYYESIMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.34, ALogP 2.22, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(-c3ccco3)cc2N)cc1
InChIKey: LLZZRIPYAFNCRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 255.28, ALogP 2.72, HBA 5, HBD 1, PSA 66.21, QED 0.78
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(N(C)c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: JQFBMXGXTKCGST-SNOSBAIWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 849.99, ALogP 6.78, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: AOEMZMZEYGWVNI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.56, ALogP 6.48, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): Oc1ccccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIKey: COLGXIYXWMDAJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 6038 nM (pChEMBL 5.21999979019165)
Descriptors: MW 310.28, ALogP 3.52, HBA 5, HBD 3, PSA 70.07, QED 0.75
Compound (SMILES): COC(=O)c1cccc(-c2ccc(OC)c3nc(C4CC4)nn23)c1
InChIKey: WLPPWTRPCMMKCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.35, ALogP 3.07, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: GAIGNSOBGXMEJJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells assessed as reduction in [3H]glycerol formation using [1,2,3-3H]2-OG as substrate incubated for 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.47, ALogP 5, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)[C@H](C)C1
InChIKey: JUDOWCMPQBMECF-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(C(=O)NO)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ARIKPPKBPXIUMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.47, ALogP 2.5, HBA 9, HBD 4, PSA 156.64, QED 0.22
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)nc2)o1
InChIKey: CEOXRJAZIAZMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.87, ALogP 4.74, HBA 7, HBD 0, PSA 72.35, QED 0.41
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2c(CO)cccc21
InChIKey: VYFHTDVQVBDZSD-USMQRZEUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNp by electrochemiluminescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 648.77, ALogP 3.55, HBA 11, HBD 1, PSA 134.45, QED 0.24
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc(C#N)cc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IXYVFFSLTDHRCY-AZGAKELHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 579.52, ALogP 6.28, HBA 3, HBD 2, PSA 76.36, QED 0.35
Compound (SMILES): CCCCCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: UNSRAXCPVAWSKV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 4.99, HBA 3, HBD 3, PSA 70.23, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc1
InChIKey: CXDKVRMDDQMXJY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.47, ALogP 3.95, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): CNc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: ONWWLRMGUGCQPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.75, HBA 4, HBD 2, PSA 49.56, QED 0.72
Compound (SMILES): CCN(C)c1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: DJSNETUNRUSFOC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.39, HBA 8, HBD 0, PSA 91.49, QED 0.67
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: IRPXEKYAMSRCMG-BVAGGSTKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.57, ALogP 4.9, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2)cc1
InChIKey: ODLDMAFDYHTWSE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.48, ALogP 4.85, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIKey: GEGMKHTYQVNYFV-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.73, ALogP 4.47, HBA 11, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: VHTUDFFXGOJCGG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.29, ALogP 5.48, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COCCn1cc(Nc2cc(-c3ccc(NC(=O)CC#N)cc3)ncn2)cn1
InChIKey: IREABZYCZNLCRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)CCCC[C@@H]4CCSS4)c2c1)CCCC3
InChIKey: PWDRAIJCBVSHCO-UUWRZZSWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE pre-incubated for 10 mins before addition of butyrylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 774.11, ALogP 9.27, HBA 8, HBD 3, PSA 108.58, QED 0.05
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIKey: MMGBSWRVNVBEIM-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 646.59, ALogP 5.18, HBA 10, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): N[C@H](CC(=O)O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: LHAPJSHUQJWWEP-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 292.21, ALogP 1.33, HBA 4, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): CC(C)C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ZVQPJVBXZVKTPT-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.06607 nM (pChEMBL 10.180000305175781)
Descriptors: MW 629.76, ALogP 2.49, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: FTPDDXPXUDORBX-AHWVRZQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.61, ALogP 4.3, HBA 4, HBD 2, PSA 99.06, QED 0.46
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc(N)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: IVGGZYPSQXBUGB-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccc(Cl)c1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: LUXSQYWXHYZGKS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 550.12, ALogP 5.65, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIKey: ZHAWZXKTPNATHF-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 559.7, ALogP 4.17, HBA 11, HBD 2, PSA 113.33, QED 0.33
Compound (SMILES): O=c1cc(OCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: CMJKNSPUHYZEKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.41, ALogP 2.23, HBA 10, HBD 0, PSA 110.09, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: DAOJQOUJVNZWGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.91, ALogP 4.56, HBA 6, HBD 0, PSA 66.12, QED 0.44
Compound (SMILES): O=C(Nc1ccon1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: IMOUQEWUXBVCKU-HDICACEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.92, ALogP 4.72, HBA 5, HBD 1, PSA 70.84, QED 0.62
Compound (SMILES): C=CC(=O)NCC(NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)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](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: MWULFOCTLISUDK-PRJISGMBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2601.01
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: PQBUYIJEDQSTLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cncnc3)cc12
InChIKey: FKCUUMKUMMGHNR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(C)=O)C2
InChIKey: COQMOZVJUSSUKM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.05, ALogP 4.71, HBA 8, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: AOHVOSLUDCLZDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.4, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cc2[nH]ncc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: YENOZGNVRCRNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 374.36, ALogP 2.26, HBA 7, HBD 3, PSA 125.88, QED 0.44
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2F)ncn1
InChIKey: BDOMQJIBYHPTGG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.47, ALogP 3.95, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CCc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: JROAJNRFRVPOPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.45, ALogP 2.57, HBA 8, HBD 2, PSA 109.92, QED 0.65
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIKey: RXDSEFSJXGLOIL-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cells using tolbutamide as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 449.49, ALogP 4.82, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(O)[C@H]1C5
InChIKey: JITPSJUABLLMAD-GCQGFVAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.41, ALogP 0.22, HBA 6, HBD 4, PSA 102.26, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)C(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: UIEWQARSDPRMDM-BXUZGUMPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.47, ALogP 0.49, HBA 6, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): Clc1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: GCTGYRFOUVGLDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.68, ALogP 2.92, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIKey: CIYJHRJCOLSVOC-RWPZCVJISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1350.2 nM (pChEMBL 5.869999885559082)
Descriptors: MW 460.95, ALogP 5.07, HBA 5, HBD 1, PSA 101.24, QED 0.42
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CO5)CO3)c2c1
InChIKey: ZFMCWMJGTDHLKI-WVQHILGCSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in decatenation of kinetoplast DNA agarose gel electrophoresis method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.49, ALogP 2.68, HBA 7, HBD 2, PSA 108.01, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-MOADCYBESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): CCCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: ZKPWJMVLLYKMKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 4.21, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AUGMWJGUUATTKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using tryptophan as substrate measured after 48 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.3, ALogP 2.3, HBA 13, HBD 5, PSA 218.76, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: IXEXSFVJBIGUSX-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.43, ALogP 3.96, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc(-c3ccccc3)ccc2O1
InChIKey: NHHZZYAZTAMUGH-QFBILLFUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc1
InChIKey: DOARRIUCGBDLPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki = 407.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3N)[nH]c3ccc(Cl)cc23)c1
InChIKey: SNUCOLGCBTWTDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase K103N mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1
InChIKey: KRGPRRIGJIXIIC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of 6xHis-tagged human recombinant PDE1B1 expressed in HEK cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 4.02, HBA 6, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1OCc1ccccc1
InChIKey: DMKGEKLUTIMDSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ncccn3)nc2c1
InChIKey: KOEMSQCYTSQEEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using DYRKtide substrate incubated for 20 mins followed by ATP and [33P] ATP addition and measured after 120 mins
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 279.23, ALogP 3.12, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(NC(=O)OCC4CC4)CC3)nc12
InChIKey: MSRZLHAFUVUXRZ-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.49, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cccc(Br)c2)n1
InChIKey: FJQWIWSFPZONQA-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 52020 nM (pChEMBL 4.28000020980835)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC4CCNCC4)n3)cc12
InChIKey: PGVADESTEPMAKI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 308.39, ALogP 2.49, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): O=[N+]([O-])CC(c1cccc(C(F)(F)F)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JSHSNUYOBHZEBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.4, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)CCCC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O
InChIKey: RBVLBEYLBKXFLK-AQSKMFNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0542 nM (pChEMBL 10.270000457763672)
Descriptors: MW 4255.71
Compound (SMILES): Cc1cc(F)ccc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: USMKNXXQGTVBHR-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 578.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.5, ALogP 4.91, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIKey: ILINPAZQNCUDMW-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.5, ALogP 3.72, HBA 7, HBD 2, PSA 93.95, QED 0.78
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIKey: MHMYJCLXCVERJZ-CYBMUJFWSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.43, ALogP 0.97, HBA 8, HBD 2, PSA 127.58, QED 0.54
Compound (SMILES): Nc1ccc(C(Cn2ccnc2)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: IFRHFQXUAFBJFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of ES2 from recombinant human ER-alpha incubated for 2 hrs by fluorescence based assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.45, ALogP 4.54, HBA 5, HBD 3, PSA 84.3, QED 0.35
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)ccnc5[nH]4)c3n2)c1
InChIKey: QAKFIYWPORERRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: XXJCQGIQLXORPE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: OHCHONGYZOJPLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 393.39, ALogP 3.56, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FACINUDEPGDOCE-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: RGWSJMIMCTVGPJ-DKCNOQQISA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.12
Compound (SMILES): COc1ccc2ncnc(CCNC(C)=O)c2c1
InChIKey: XIKRGGZCTKMFQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cc(C(=O)NC2CC2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: MYOOJAMYRSNILV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 420.44, ALogP 3.6, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(=O)Nc3ccccc3)cn2)cn1
InChIKey: OHPLTMNJIZQXSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.5, ALogP 3.15, HBA 8, HBD 4, PSA 127.65, QED 0.45
Compound (SMILES): CN(C)CCOc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LLMGJESKXNDIDA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 4.7, HBA 7, HBD 2, PSA 108.5, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIKey: CXNMCRVIIASCFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3cccnc3)cc12
InChIKey: QMFWTNFQCYXRCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 584.97, ALogP 5.4, HBA 7, HBD 3, PSA 139.96, QED 0.24
Compound (SMILES): CCNCc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FPHCUICEDODVGX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.55, ALogP 4.8, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(O)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: MLABGFBWVOMUGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 522.59, ALogP 2.61, HBA 12, HBD 2, PSA 165.74, QED 0.35
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC[C@H]3CCOC3)c2)c1)Nc1ccccc1Cl
InChIKey: SCEDADZCWDKRNJ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.93, ALogP 4, HBA 6, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)cn1
InChIKey: AXBUAXWESOABDN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 340.34, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: GWTAISADZNYBMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43