lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)c1nc(CP(=O)(O)O)cs1
InChIKey: CGULBITYYWFJIG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.29, ALogP 3.27, HBA 6, HBD 3, PSA 129.06, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2c2ccccn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ABSSNMXMEXMXCJ-ODVQMYLQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 856.04, ALogP 0.09, HBA 12, HBD 8, PSA 285.11, QED 0.14
Compound (SMILES): O=C1N(CCCCC2CCc3cc(-c4ccc(Cl)cc4)ccc3O2)CCN1c1ccncc1
InChIKey: LAAITSHXZRODOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.99, ALogP 6.21, HBA 3, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnoc3)ccc2N1C(C)=O
InChIKey: VITYUZTXONZPJY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.45, ALogP 4.49, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DJIBSGDKVGJXHD-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 >= 719 nM (pChEMBL 6.14300012588501)
Descriptors: MW 426.47, ALogP 4.13, HBA 5, HBD 1, PSA 92.09, QED 0.53
Compound (SMILES): Cl.NCCc1ccc(OCc2ccccc2Cl)cc1
InChIKey: VBLQHSMLXQBVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 261.75, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): Nc1nc(Nc2cnn(C3CC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: VXTZJDZIRRNTKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 524.56, ALogP 4.21, HBA 10, HBD 3, PSA 136.77, QED 0.29
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: GKZAZQRYHHGKLK-UBKVOEGKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1781.14
Compound (SMILES): Brc1nc2n(c1Br)C[C@]1(CN3CCC1CC3)O2
InChIKey: MQBBQJBNXQVSMC-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.05, ALogP 2.26, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5-HT1A receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(=O)c4ccccc43)cc2)n1
InChIKey: CHFBCWUHPUVZJU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 3.8, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4cccc(F)c4)C3C)c(N)c2c1C
InChIKey: VVSZXIDQYRKLBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.45, ALogP 3.66, HBA 5, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)C(=O)N2C
InChIKey: DYQPKOGFUIEBMS-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: QSWXQQIKAKWICO-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 473.56 nM (pChEMBL 6.329999923706055)
Descriptors: MW 572.61, ALogP 5.97, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: SEHVZOJKPYLYHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccncc2)c1
InChIKey: WVLJMVAZVQWWJK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.84, ALogP 3.61, HBA 5, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WRVRXHDHGRAKCT-QMNFWDIPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1822.2
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CVKQJOMLCYQJQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 190.62 nM (pChEMBL 6.71999979019165)
Descriptors: MW 732.47, ALogP 5.18, HBA 6, HBD 0, PSA 108.9, QED 0.25
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1OCCC(F)(F)F)CCC(C)(C)C2
InChIKey: LVGXCEUSAHWSLB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.91, ALogP 5.45, HBA 3, HBD 1, PSA 43.26, QED 0.65
Compound (SMILES): CCNc1ncc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccnc(C)c7)c6c5)C4)CC3)cc2)s1
InChIKey: QNHMLINXJJNRFH-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 692.91, ALogP 6.55, HBA 9, HBD 3, PSA 119.14, QED 0.15
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: OLYXFPSWEOFHTO-ZDUSSCGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.16, ALogP 4.85, HBA 3, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: RXUWRDOQVZLKKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 521.56, ALogP 4.49, HBA 9, HBD 3, PSA 134.78, QED 0.3
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
InChIKey: AUTGNDRENPBZKA-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)n1
InChIKey: QXGRXDKEUNNREG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 4.22, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cccc(Cl)n4)C3)ccc2n1
InChIKey: JVZWFRRJDIPIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.85, ALogP 3.52, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CCn1cc(-c2ccccc2)nc1[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: WPGWVGAREBBLSP-ABSZIYDWSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 818.08, ALogP 3.42, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): N#CCC(=O)N1CC=C(c2cc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: ZFHWVNBXUFXNKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 591.64, ALogP 5.31, HBA 6, HBD 2, PSA 122.55, QED 0.31
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIKey: LJJRENIONCCAPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.46, ALogP 4.95, HBA 7, HBD 1, PSA 94.65, QED 0.43
Compound (SMILES): O=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: FCNATYJSJSHBTN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.43, ALogP 4.02, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)OCCN3S(C)(=O)=O
InChIKey: JCAVFAXJSKCARJ-GFCCVEGCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.47, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): Cn1ncc2c(N3CCC(C)(C#N)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc21
InChIKey: BPDXDPDWTNLLSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.55, ALogP 0.82, HBA 8, HBD 0, PSA 115.43, QED 0.69
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: WHQCEBGRPIFZAW-PZLPMSIKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to Bcl-XL (2 to 212 residues) (unknown origin) by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508, ALogP 6.48, HBA 5, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): Cc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: VQBPWNWQPUQVHN-GDLZYMKVSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.61, ALogP 3.49, HBA 9, HBD 3, PSA 130.12, QED 0.44
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: LUBIYWHRBSIOMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)S2)cc1
InChIKey: ZSQGYEQCPHGMKH-MRCUWXFGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.46, ALogP 3.91, HBA 6, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: ULTZLMKTFYRMFK-WFASDCNBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild-type IDH1 (unknown origin) assessed as NADPH production using isocitrate as substrate by fluorescence assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.4, ALogP 4.15, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: MYDFMWYCZIARRD-IUFJOMBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in URP-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.16 +/- 0.08 No_unit)
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1117.36
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: BRYVXLBZZFSISP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.22, ALogP 1.96, HBA 6, HBD 0, PSA 108.9, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: LXZQZRCDEXIVBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CCCN(C(=O)c1ccc(=O)[nH]c1)C(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(OC)cc1
InChIKey: GBZISXYXYVOTCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.59, ALogP 4.91, HBA 4, HBD 2, PSA 91.5, QED 0.48
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: BPEZTNAOMYISNR-SUNIPKRLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1793.2
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: GPRAKYUDBHGNRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 553.67, ALogP 4.74, HBA 9, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): Cl.Nc1ccc(OCc2cccc(F)c2)cc1
InChIKey: YVZBGEKZPDVZOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC1=C(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: HUTIYVVTBLDZMG-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 538.67, ALogP 4.29, HBA 4, HBD 2, PSA 112.32, QED 0.42
Compound (SMILES): C=CC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c(O)c1
InChIKey: VIWWFFQWMHWPCF-LQKURTRISA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 519.56, ALogP 1.69, HBA 11, HBD 3, PSA 144.77, QED 0.21
Compound (SMILES): N=c1cc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n2[nH]c(=S)sc2n1
InChIKey: UZHPLOXKYQNQOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.52, ALogP 2.27, HBA 10, HBD 4, PSA 140.92, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1
InChIKey: GXIAISRUEUDWOT-BLWXERESSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 97000 nM (pChEMBL 4.013000011444092)
Descriptors: MW 418.54, ALogP 3.09, HBA 8, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2Cl)cc1
InChIKey: VVIHTYJJYKPKNU-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Agonist activity at alphaHis-SUMO-tagged ERRbeta-LBD (unknown origin) assessed as decrease in RIP140 peptide recruitment by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.84, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc4c(c3)OCO4)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: YKFFWFIAASZTOJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 498.62, ALogP 7.64, HBA 6, HBD 0, PSA 62.58, QED 0.16
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: MRXCAMVVHKTMGD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.32, ALogP 1.13, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): O=C(NC1CC1)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: QQEZOHBLTCDYDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3
InChIKey: OCRSOENEEBESRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 347.37, ALogP 4.06, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
InChIKey: IFMLEMDUMAPODC-XMMPIXPASA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3ccoc3)c12
InChIKey: HABBSNHUZCEWPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.37, ALogP 4.65, HBA 6, HBD 1, PSA 89.97, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WGTXORMUWWYYTI-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.59, ALogP 5.62, HBA 4, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(S)C(N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-RLDOYHLOSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of APA (unknown origin) using GlubetaNA as substrate after 30 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIKey: CQKNIDGIDMCYLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at N-terminal His-tagged human PPARdelta-LBD expressed in Escherichia coli BL21 (DE3) cells
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.53, ALogP 5.78, HBA 4, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccn(C)c2=O)c1)c1ccccc1
InChIKey: CXMOXFLPZPCNJD-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)n1
InChIKey: KCFDGZLDCHUDKS-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc(N3CCOCC3)ccc2N1Cc1ccc(F)cc1
InChIKey: DLIDLSXFKJSHOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: HVCDPLXZORWNLR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.06, ALogP 3.81, HBA 6, HBD 0, PSA 97.61, QED 0.49
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)cc1
InChIKey: IVCTYJMTUDZZID-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.42, ALogP 3.61, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHXDJXMQZRAMSL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 492.66, ALogP 5.21, HBA 7, HBD 0, PSA 54.21, QED 0.38
Compound (SMILES): Cc1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: JJSRRCSUDKCPDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to DNA-tagged human partial length AURKA expressed in mammalian expression system by qPCR method
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.56, ALogP 3.6, HBA 7, HBD 2, PSA 72.97, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: PFSGRYSHTMXMAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.45, ALogP 2.03, HBA 8, HBD 2, PSA 109.5, QED 0.71
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1
InChIKey: SOLDOKBPILMFGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.36, ALogP 3.16, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1
InChIKey: GJVPOLFGHISOPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.56, ALogP 3.7, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): Cc1ccccc1C(C)NCc1ccc(-c2ncccn2)cc1
InChIKey: VZKMBSRXWUHIKL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 268000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 303.41, ALogP 4.3, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: NAVQOCQBNUXPCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 576.7, ALogP 5.73, HBA 7, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: CLVPUYKLVGKBAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 703.89, ALogP 6.22, HBA 10, HBD 3, PSA 144.27, QED 0.11
Compound (SMILES): CCCCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: PGXWNRJZBFQJBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.61, ALogP 4.79, HBA 5, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): Cc1ccccc1-n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: NNMBDVJBKJSFIY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 476.49, ALogP 3.73, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCCN)C2)c1
InChIKey: AGBTXTCHHBIZAM-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.68, ALogP 4.75, HBA 5, HBD 3, PSA 104.89, QED 0.35
Compound (SMILES): O=C(NC1CCCCC1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: OVKYOOTTWMYNIV-SAABIXHNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1
InChIKey: GHIIGHDVYFUDOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 3742 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.41, ALogP 3.7, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: KWPDGIBPYMKQRI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.53, ALogP 3.09, HBA 9, HBD 3, PSA 139.2, QED 0.2
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)OCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: UOGIKQMVVSOGKM-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.04, ALogP 5.16, HBA 5, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1Cn1cncn1)CCC(C)(C)C2
InChIKey: UOXOWMNNZYBJHK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.94, ALogP 3.76, HBA 5, HBD 1, PSA 64.74, QED 0.69
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(CSc6ccc(O)cc6)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: CXSPNIIOIPHYEX-NGZQOOFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 649.8, ALogP 5.59, HBA 7, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): c1ccc([Se]CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XMDLSKASKATOJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.49
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)NO
InChIKey: RMOBNDMRQYSACF-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 6539 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.35, ALogP 1.65, HBA 7, HBD 2, PSA 89.49, QED 0.6
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)O
InChIKey: LLYFYLIOCKQYGX-KSSFIOAISA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.97, ALogP 1.71, HBA 7, HBD 3, PSA 114.61, QED 0.61
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sc(F)cc34)CC2)ccn1
InChIKey: VWSIRRGCSLAFGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.56, ALogP 3.78, HBA 6, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: XRHUUKAYZCVNAR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 464.98, ALogP 4.67, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBIPYJZQBQEPRC-LUKCZKMGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 837.94, ALogP -1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): OC1CN(C2CCC(c3ccccc3)CC2)CCc2ccccc21
InChIKey: ADQMXWXMBYWIKU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 321.46, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: MVWBRJCSHVIQES-CUJCATKOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at recombinant human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level measured at 3 secs time interval by fura-2-AM dye based fluorescence assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.59, ALogP 4.81, HBA 6, HBD 2, PSA 87.49, QED 0.4
Compound (SMILES): c1ccc(CNc2ccc3nsnc3c2)cc1
InChIKey: KSFWRGMNEJUQKG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 26510 nM (pChEMBL 4.579999923706055)
Descriptors: MW 241.32, ALogP 3.3, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIKey: SVZJDNDOMDBENZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 451.32, ALogP 4.43, HBA 5, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1O
InChIKey: HKPNHUAZURUPMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.48, ALogP 4.21, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1
InChIKey: KYSBIBBIUAZJKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.58, ALogP 5.09, HBA 6, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MDTWSBWZWYKHJU-XDDGOCGTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.84, ALogP -1.04, HBA 10, HBD 8, PSA 251.91, QED 0.15
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: ADXXCXPQVKVQSA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.42, ALogP 3.18, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIKey: YJMHRFTVOKUYAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.53, ALogP 1.15, HBA 12, HBD 1, PSA 128.54, QED 0.4