lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIKey: CRTXNNNIYVQHEB-IPJJNNNSSA-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 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.04, ALogP 5.3, HBA 2, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3[C@H]3C[C@@H]43)CC2)no1
InChIKey: AQRCKNBRGDXJSE-GKLJAUDBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.88, ALogP 5.24, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): C#CCN(C)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2n1Cc1ccc(OC)cc1
InChIKey: LJUWJNWGKQVUIF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1496.3 nM (pChEMBL 5.829999923706055)
Descriptors: MW 425.51, ALogP 2.77, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cc(C)ccn3c2=O)cc1
InChIKey: OJZBZKACERBQNC-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
InChIKey: PBSVFESALQWDIE-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) preincubated for 20 mins using 5-hydroxytryptamine as substrate followed by substrate addition and measured after 60 mins
Measurement: IC50 = 525.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.51, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: QFVCRJLKNQUTQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 178.16 nM (pChEMBL 6.75)
Descriptors: MW 546.05, ALogP 3.38, HBA 9, HBD 1, PSA 127.95, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccc(-c3ccncc3)cc2C1
InChIKey: BQLJZYASLALFQE-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.32, ALogP 6.04, HBA 2, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: JIIPBCFIUGBDHZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha-LBD (unknown origin) expressed in HEK293 cells assessed as induction of receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1
InChIKey: AVEAZGQQVAVKTJ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.41, ALogP 2.36, HBA 6, HBD 2, PSA 80.43, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DMKGPDIYPHHYPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 892.91, ALogP 7.05, HBA 15, HBD 6, PSA 253.27, QED 0.03
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)n1
InChIKey: PQMPHCIYBWLGSO-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 587.97, ALogP 4.74, HBA 8, HBD 3, PSA 144.89, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1
InChIKey: MGCPJSMHKDVTGW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.41, ALogP 2.22, HBA 7, HBD 2, PSA 120.09, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3n(Cc3ccncc3)c2=O)cc1
InChIKey: HKCWVAXKRQUQGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.52, ALogP 4.81, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1
InChIKey: RQJAFZHCCAXZFT-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.45, ALogP 2.31, HBA 6, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1
InChIKey: JOFZICSYCUPGPF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.47, ALogP 1.77, HBA 8, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: KVPZVYMQZPGMBN-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 508.55, ALogP 3.24, HBA 7, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): COc1cc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc(OC)c1OC
InChIKey: OFIBSBAGSQHBSX-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 = 904.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
InChIKey: DPKSVQWHCIYPDP-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.54, ALogP 3.78, HBA 8, HBD 2, PSA 110.51, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)nc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: BGSDTRBYNPAVOB-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 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 328.3, ALogP 3.1, HBA 4, HBD 4, PSA 107.11, QED 0.55
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1
InChIKey: WTWOOTOUPJQVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.28, ALogP 3.34, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1ncc(C(F)(F)F)cc12
InChIKey: LARQRQRFGGPTHE-RXSFTSLZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.88, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JNCFNARVHNKGHR-WFKBQLLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1395.64
Compound (SMILES): CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: ODKMGQLTBYKABQ-LFIBNONCSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.19, ALogP 2.44, HBA 4, HBD 3, PSA 81.92, QED 0.32
Compound (SMILES): C=C(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: UQRGNUXIYRRBER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.35, ALogP 4.92, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: PPNWXGKAFUBYFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CCCc2ccc(Cl)c(Cl)c2)n1
InChIKey: DPUGQHXSZXEHQR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.36, ALogP 4.11, HBA 5, HBD 1, PSA 86.09, QED 0.64
Compound (SMILES): Cc1ccc(-c2cn(CCN3CCOCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: QDMNYDIHPHLOQL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells assessed as accumulation of substrate calcein-AM stain measured after 10 mins by fluorometric microplate reader assay
Measurement: IC50 > 1601 nM (pChEMBL 5.796000003814697)
Descriptors: MW 459.51, ALogP 2.94, HBA 8, HBD 1, PSA 102.49, QED 0.47
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: RMERYLKRFKYKIM-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 432.44, ALogP 2.62, HBA 10, HBD 0, PSA 110.09, QED 0.26
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIKey: AYBGHIHUAGXZAY-FYSMJZIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.53, ALogP 2.22, HBA 10, HBD 2, PSA 132.63, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1
InChIKey: LCLUMQWYCHVNMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: NFISZJMWQXGLIR-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal GST-fused mTOR (1360 to 2549 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.45, ALogP 2.04, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: UKKVHBRAAOXVGZ-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Brc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: KAXBOKVMLFLTDR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 345.28, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc5ccccc45)C3)C2)s1
InChIKey: FUYGWQMTUVYXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.57, ALogP 4.06, HBA 6, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2n1
InChIKey: KIFPQJHJVDJAGG-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIKey: MJIALGDLOLWBRQ-MRVPVSSYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): COc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: JCAULMHEVXFBGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.49, ALogP 6.16, HBA 4, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): Cl.Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
InChIKey: PUZIXHQBEURMNU-FJISBNMDSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 8713 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.64, ALogP 6.34, HBA 3, HBD 2, PSA 49.49, QED 0.31
Compound (SMILES): CN(C)C1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: DTBDRQJSYYMFRU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.57, ALogP 3.81, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: XLAZQGYOISTIDT-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 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.5, ALogP 2.9, HBA 7, HBD 3, PSA 115.64, QED 0.41
Compound (SMILES): C[C@@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VZZQWPNMECGJBM-NOZRDPDXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 554.51, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
InChIKey: ZMTQWRMTZVSHNR-NHDOVPPCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full length human ERbeta receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.59, ALogP 4.97, HBA 5, HBD 2, PSA 71.17, QED 0.6
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)O[C@H](C)C1=O
InChIKey: NASMRBRQNLMHLZ-MRXNPFEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BIKQHHNLLORGLD-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to wild-type human partial length MTOR (L1382 to W2549 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)cc1
InChIKey: PXVIPHGMQGQYFB-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 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: OKQDQCIUZWGVLL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.56, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIKey: XZBIVEYODRPUMU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.4, ALogP 6.57, HBA 4, HBD 1, PSA 52.89, QED 0.42
Compound (SMILES): c1csc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: MXMZAOORXOPJEZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.62, ALogP 6.28, HBA 6, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): COc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: YHBBWYZTWCSOGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 470.57, ALogP 4.7, HBA 6, HBD 0, PSA 55.15, QED 0.35
Compound (SMILES): C[C@](O)(Cn1ccc(C(F)(F)F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UFQDJYUUEVLDSX-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): CCc1c(C(=O)NCc2c(O)ccc3cccc(O)c23)[nH]c(C)c1C(C)=O
InChIKey: KCGVENSOXCWCNF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His-Tev tagged CBP expressed in bacterial expression system incubated for 30 mins by isothermal titration calorimetry
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.42, ALogP 3.58, HBA 4, HBD 4, PSA 102.42, QED 0.52
Compound (SMILES): COCCn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: VVTLSOHVNNDMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 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 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): c1cnc2[nH]c(-c3n[nH]c4ccc(-c5cncc(OCCN6CCCC6)c5)cc34)cc2c1
InChIKey: YSKMZAUMSFOYGI-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 424.51, ALogP 4.64, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: VCYKHCGHJGYAEB-FJISBNMDSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.64, ALogP 6.71, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): NC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIKey: SGVRZSJMQKGITO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in cAMP production preincubated for 10 mins followed by adenosine addition and measured after 30 mins by EU-cAMP tracer based TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 555.57, ALogP 1.47, HBA 12, HBD 2, PSA 153.81, QED 0.3
Compound (SMILES): NC1CN(c2cc(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)ccn2)C1
InChIKey: YUPJLBUUQOSGNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.42, ALogP 2.68, HBA 7, HBD 2, PSA 110.17, QED 0.55
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-AYSMAOOMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: XGOLETKNUUBXSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 11583 nM (pChEMBL 4.940000057220459)
Descriptors: MW 456.66, ALogP 2.24, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: LSSSJNNPRYIYQE-RGUAOFKASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.78, ALogP -0.52, HBA 8, HBD 4, PSA 139.18, QED 0.54
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(CC#N)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: RIWQBMAKMSFMQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: CEYMGNZXLVKIMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.62, ALogP 4.48, HBA 7, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21
InChIKey: XWSSRMXCAFXSRM-CFFRYYMNSA-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 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.03, ALogP 4.12, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=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(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)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](CC(N)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NNIQIOUWVDDUSE-GGXPHKMXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK-2R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 4366.88
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LRIZBODPEAEWHK-QDBRMXEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.55, ALogP 4.73, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3cccnc3)nc(-c3ccccc3)n2)cc1
InChIKey: RRKKLAAOYSPQEP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in human NCI-H69AR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RLJGVIHFYZJDOY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.97, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IFPSMPWJVBKVTN-AXKWSIDASA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.63, ALogP 5.89, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)o2)CC1
InChIKey: HZYIMGKDYXEJDM-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): CCCNC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: XCYZAUMMGRVGMX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.56, ALogP 4.45, HBA 6, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccccc1
InChIKey: WKJXMYQEHKAEQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 458.52, ALogP 4.5, HBA 7, HBD 2, PSA 84.21, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: OYMKSVPRXKBOHO-ZFWWWQNUSA-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.38, ALogP 2.44, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIKey: SFSLHKNGLMRBTO-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z258
Assay: Inhibition of recombinant rat KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.3, ALogP 3.39, HBA 7, HBD 1, PSA 98.73, QED 0.63
Compound (SMILES): Cc1cc2c(cc1C(F)(C(F)(F)F)C(F)(F)F)CC[C@H]1N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
InChIKey: ZFVKCNIIMDQMAG-BKNJMBQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma SPA binding assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 667.62, ALogP 6.53, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: HTBFUVXJBZTWPQ-FJISBNMDSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4822 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.63, ALogP 6.62, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(CN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: WPENABQDALBNCS-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.48, ALogP 3.95, HBA 5, HBD 2, PSA 78.84, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: XQJICAHHMDZSIJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 2811 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.51, ALogP 3.38, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: WJRJPWULDYZVOK-CPBVFMMISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 471.48, ALogP 4.44, HBA 5, HBD 3, PSA 95.34, QED 0.52
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2)CC1
InChIKey: DXWRIDGYFFSIIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation levels incubated for 15 mins by Alphalisa assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.88, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCCCN)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: NKIQDONKAOALDB-FDDRLWOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.56, ALogP 1.37, HBA 7, HBD 4, PSA 117.28, QED 0.44
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1
InChIKey: JOHUZOVWSNNWQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using H3 as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 339.44, ALogP 3.35, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: GGQGMYHZPZYOLY-BXAHNNPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1136.37
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2ccccn2c1=O
InChIKey: ZBUAACUFPJCODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.57, ALogP 4.39, HBA 6, HBD 3, PSA 122.59, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: CCJFFHRRJCAICV-OCEACIFDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.46, ALogP 2.5, HBA 10, HBD 3, PSA 190.9, QED 0.41
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1
InChIKey: ZEJGQLBINOBMRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.43, ALogP 1.44, HBA 10, HBD 0, PSA 116.65, QED 0.47
Compound (SMILES): O=C1COc2ccccc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: SXEPPXITHUOXQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1NC1CC1
InChIKey: HTSMUTPVZNMYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of recombinant human ULK2 (1 to 478 residues) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=Cc1cn2ncc(-c3ccnc(OC)c3)c2nc1NC
InChIKey: WSONRVSMVKMRMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using biotin-labelled KKKVLTQMGSPSIRCSpSVS substrate in presence of [gamma33P] ATP measured after 40 min
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.32, ALogP 2.48, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CN1CCC(c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)CC1
InChIKey: BWUOLNXJAQPJKF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 372.47, ALogP 4.7, HBA 5, HBD 0, PSA 47.09, QED 0.52
Compound (SMILES): CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1
InChIKey: GEHZIZWHNLQFAS-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 2.46, HBA 9, HBD 2, PSA 136.81, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXXDWEHJHMJKTF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.79, ALogP 3.18, HBA 5, HBD 3, PSA 95.83, QED 0.5