lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIKey: LIEUQFMVFKJKHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.19, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: GYAMADYYIZTRHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 374.37, ALogP 0.87, HBA 5, HBD 2, PSA 134.84, QED 0.75
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc(OC)c(OC)c3)ccc2c1
InChIKey: PWTWRQYQTOUEAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.45, ALogP 3.83, HBA 6, HBD 1, PSA 92.37, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: SYMMGQMCJOZALT-BTYIYWSLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 557.44, ALogP 4.9, HBA 8, HBD 3, PSA 144.05, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCN(c4ncccc4C#N)CC3)CC2)cc1
InChIKey: VFLXXFOMEUTAEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.56, ALogP 2.3, HBA 7, HBD 0, PSA 58.87, QED 0.68
Compound (SMILES): N#Cc1ccc(S[C@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1Cl
InChIKey: RXISTOYAZFSXTN-OBJCFNGXSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human N-terminal domain of Galectin-9 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 512.9, ALogP 2.66, HBA 9, HBD 3, PSA 124.42, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: QNIUIUVGJVSLGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 596.47, ALogP 5.82, HBA 8, HBD 3, PSA 117.81, QED 0.16
Compound (SMILES): Cc1cc(N)c(S(N)(=O)=O)cc1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: RLCJNRRDMJQHSR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.33, ALogP 1.89, HBA 4, HBD 3, PSA 115.28, QED 0.57
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cnc(OC)c3Cl)cc2F)c1=O
InChIKey: FJYNLQXYLQBCRQ-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to His fused human DHODH expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 548.88, ALogP 3.03, HBA 10, HBD 2, PSA 133.39, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc3c(c2-c2ccccc2)C(=O)NC3=O)cc1C
InChIKey: NJFMHTHIHYOFGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 317.35, ALogP 3.04, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCNC(=O)C(O)C(O)NCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: LZXKISAMAIKCHU-JLTGMVMASA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 914.76, ALogP 4.1, HBA 10, HBD 6, PSA 180.41, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)CF)CC3)c2)nc1
InChIKey: NYBJZNNMOLQLJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 632.7, ALogP 5.95, HBA 8, HBD 4, PSA 141.24, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: UNDGXWYNAHMYMG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 504.68, ALogP 5.35, HBA 8, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CCC(C)(O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: FSGGSMODQNOVOP-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 322.41, ALogP 3.31, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): Brc1ccc(NN=C2C(c3ccccc3)=NN=C2c2ccccc2)cc1
InChIKey: AUQRILVJPSRDLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 403.28, ALogP 5.12, HBA 4, HBD 1, PSA 49.11, QED 0.6
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: FUWNRRAIDXLPKG-IIGFPRLYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(F)cc21)c1ccccc1O
InChIKey: MCKOVZZCGOMMIB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.26, ALogP 1.94, HBA 5, HBD 3, PSA 104.19, QED 0.46
Compound (SMILES): Cc1c(O)cccc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: XFFSYXUNFMLWAI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCOCC1.[I-]
InChIKey: RIBKSBGLUXMRSM-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.44, ALogP 3.71, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(CCl)cc4)C3)cc2)C1
InChIKey: KFUDXHOPBLZDMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 3.9, HBA 5, HBD 0, PSA 51.13, QED 0.55
Compound (SMILES): CC1(N)CCN(Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
InChIKey: DBMRETDBROLHGL-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.34, ALogP 3.25, HBA 7, HBD 3, PSA 91.71, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: XGGPMDVLGJQXOK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.35, ALogP 3.93, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: USDIWPLUTOPNPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.36, ALogP 3.17, HBA 3, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCCC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: VVBWFWNLZZIYSK-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 408.46, ALogP 5.16, HBA 6, HBD 1, PSA 60.04, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(C(=N)N)c3)c2)CC1
InChIKey: JFMRSUSVFPNDAU-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 646.82, ALogP 2.9, HBA 6, HBD 7, PSA 207.35, QED 0.13
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2F)[nH]1
InChIKey: AZKSWZIVJNOUGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activation of human Androgen receptor N/C (N-terminal/C-terminal) interaction
Measurement: EC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 202.19, ALogP 2.4, HBA 2, HBD 2, PSA 59.81, QED 0.75
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)OC(=O)N3)CC1)c1ccc(Cl)cc1.O=CO
InChIKey: YIGDBQSPOIETJJ-KQKCUOLZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.98, ALogP 3.18, HBA 7, HBD 2, PSA 99.69, QED 0.67
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
InChIKey: MLZFQUIEECNEMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human TMD8 cells assessed as inhibition of BTK autophosphorylation at Tyr223 measured by Western blot analysis
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 481.53, ALogP 4.5, HBA 4, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CC1(C)CN(C(=O)[C@H](Cc2ccc(C#N)cc2)NC(=O)Nc2ccc(F)cc2)Cc2cc(F)ccc21
InChIKey: VIPWDJIMPQTSHD-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.54, ALogP 4.89, HBA 3, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: OFRYEKCADGLSOA-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): CCCCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: YOMFCYWNOCWSBC-QUHOFJIWSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 3401.06
Compound (SMILES): O=C(NCC(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: HOVDQMJKIHWTMK-GSDHBNRESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.66, ALogP 2.77, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
InChIKey: BBISGFJIKYHGHR-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of GST-tagged human TET3 (49 to 68 residues) expressed in Escherichia coli BL21 cell incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 293.75, ALogP 2.47, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl
InChIKey: QPGRMRIBWAFOOC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 584.51, ALogP 5.99, HBA 11, HBD 2, PSA 115.14, QED 0.24
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1CC1CCOCC1
InChIKey: KJNGOTGGHJKMLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 307.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.48, ALogP 4.86, HBA 5, HBD 1, PSA 68.62, QED 0.47
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(O)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: HUMLFHVOQQAUKN-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.53, ALogP 3.5, HBA 9, HBD 2, PSA 116.06, QED 0.38
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cc(Cl)ccc1F
InChIKey: ZXWUQYDBHXZGPS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.62
Compound (SMILES): Cc1ccc(-c2ncc(N3CCC(C)(N)CC3)nc2N)cc1
InChIKey: NJAYZEDPSKBFNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 2.35, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3F)c(N)n2)CC1
InChIKey: IFGWNHSGNTYMMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 2.67, HBA 6, HBD 2, PSA 81.06, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CYJAZIKQEIQCOG-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): CCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: QKXNCBKBLXLGSQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 270.36, ALogP 3.26, HBA 5, HBD 1, PSA 64.69, QED 0.34
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)cc(C)n2n1)c1ccc(F)cc1
InChIKey: MMAHJSVBFSLTPC-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 353.4, ALogP 2.88, HBA 6, HBD 0, PSA 66.33, QED 0.68
Compound (SMILES): NC(=O)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: WLSKNVLLQXLXOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.02, ALogP 5.24, HBA 5, HBD 2, PSA 92.86, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: LDFPZTVJHCRSKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 394.44, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.69
Compound (SMILES): FC(F)(F)c1c(Cl)cnc(-n2ccnn2)c1Cl
InChIKey: IWICKJUITQVJQR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 283.04, ALogP 2.99, HBA 4, HBD 0, PSA 43.6, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
InChIKey: VZTVTSICPINUNG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 assessed as inhibition constant incubated for 1 hr by competitive binding assay
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.84, ALogP 4.65, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(Cl)nc(Br)c3)ccc21
InChIKey: AHAABAXXWWTNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 95390 nM (pChEMBL 4.019999980926514)
Descriptors: MW 457.74, ALogP 3.37, HBA 5, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): CC(CN1CCCC2CCCNC21)OCC(=O)N1NC2c3ccc(O)cc3OCC2c2ccc(O)cc21
InChIKey: MPHRADSGLDMDNB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 31.87 nM (pChEMBL 7.5)
Descriptors: MW 508.62, ALogP 2.99, HBA 8, HBD 4, PSA 106.53, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: SQLMZUVREWIOLY-HYJFEMIMSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 476.53, ALogP 0.36, HBA 6, HBD 7, PSA 194.84, QED 0.22
Compound (SMILES): NC/C(=C\F)COc1ccccc1
InChIKey: QECALCOIXVDTFH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: ICGZICUTHUVFMY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: IINIWVRIYBSIJI-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring inhibition constant
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1216.36
Compound (SMILES): c1cc2ccc(CN3CCCCC3)ccc-2c1
InChIKey: XYMIGUUUODRJDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.33, ALogP 3.78, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCCc2cccc(Br)c2)CC1
InChIKey: YHIOSFPYGFYMPM-ROUUACIJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCCCC4)ccc3c2)cc1
InChIKey: YQKCBPFAWJFUHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.44, ALogP 4.29, HBA 5, HBD 0, PSA 75.45, QED 0.65
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(Cl)c(Cl)c3)cc2)S1
InChIKey: JTPZHEMUSATIFE-WYMPLXKRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.44, ALogP 6.07, HBA 6, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NCCC(=O)c2ccc3ccccc3c2)c1
InChIKey: NCJXOSPKNBZQEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/CCc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: YEMWCEDBUPZSDU-YZSQISJMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.58, ALogP 4.04, HBA 9, HBD 4, PSA 147.28, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QJPFXLWLMFXKTK-VGKXWBEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2960.49
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: LZQWFCVURBGBJM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 518.6, ALogP 4.7, HBA 9, HBD 3, PSA 124.8, QED 0.2
Compound (SMILES): COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIKey: XHYLXFXKSYLIKT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.37, ALogP 4.73, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCC)cc1O
InChIKey: MYQXHOGHHIMAOC-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 403.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCC/C(=N\O)c2ccccc2)cc1
InChIKey: DNRCZXYTUPUPAF-OBGWFSINSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 319.39, ALogP 2.01, HBA 5, HBD 3, PSA 104.78, QED 0.43
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HBCSOIUSUZMPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C3(C)OC4COC5N4C3OC5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JRQWLWZTKLOPSQ-ICXILOJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.65, ALogP 1.37, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)cc1
InChIKey: KMGGXLVAMCCVAX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.27, ALogP 3.88, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: UUKDZYHYHXLKTO-LMEGGTDHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EPHA2 in human BXPC-3 cells assessed as inhibition of ephrinA1-Fc induced degradation pretreated for 20 mins followed by ephrinA1-Fc addition for 3 hrs by Western blot analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1700.97
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4ccc(OCc5ccccc5)c(C(=O)O)c4)cc3)n2)cc1
InChIKey: SBHYXGMXVZWIKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 V617F mutant (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 577.6, ALogP 4.99, HBA 9, HBD 5, PSA 173.49, QED 0.16
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNCC3)nc12
InChIKey: TVMZZSJLZWCJEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.38, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYHBCLVDDXPZFW-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.58, ALogP 3.13, HBA 11, HBD 0, PSA 111.39, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)Nc4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: LTZPXHKJLWIAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.42, ALogP 4.78, HBA 7, HBD 3, PSA 86.52, QED 0.49
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6OCCOC6C5)CC4)cc3)n2)cc1
InChIKey: GFUZZGUULWEEMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 539.64, ALogP 3.21, HBA 9, HBD 2, PSA 115.64, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CC[C@H](O)C3=O)nc1-2
InChIKey: RCEHXDMYLSWDOT-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HDQ-P1 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 397.44, ALogP 0.49, HBA 7, HBD 2, PSA 113.92, QED 0.78
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)OC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: DHMFFVNUPLZBKN-KPMSDPLLSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.98, ALogP 3.18, HBA 7, HBD 2, PSA 99.69, QED 0.67
Compound (SMILES): N#Cc1cc(F)ccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RLSWQRFLPHJKKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: YOOKSEJVGUTPAS-UPDUFCCMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.44, ALogP -0.51, HBA 8, HBD 7, PSA 191.17, QED 0.1
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: MAXPGZIREDSCQL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.52, ALogP 2.87, HBA 9, HBD 0, PSA 92.93, QED 0.57
Compound (SMILES): CO[C@@H]1/C2=C3\O[C@@H](C)[C@@]4(C)C=C(C)[C@@H]5[C@H]([C@H](Oc6ccc(cc6)C[C@]1(O)NC2=O)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]15C)[C@@H]34
InChIKey: UHHCXNUQJBVIFV-LRKWJJKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 533.71, ALogP 5.01, HBA 5, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CCCCNC(=O)/C=C/Cn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: RQZSZEDRWVBDRP-VOTSOKGWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immuno proteosome beta2i subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 344.41, ALogP 2.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): CCN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: OTHVSISLGLDTRL-SDXDJHTJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.38, ALogP 1.82, HBA 4, HBD 1, PSA 92.83, QED 0.93
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1
InChIKey: ZUZUJKKLMIJGDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 482.36, ALogP 4.56, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(CCCCCCCC(=O)NO)CC4)c(F)cc2c3=O)cc1.Cl
InChIKey: LVHIQYGIJSRTAN-XVBNZNTOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC4 (612 to end residues)expressed in baculovirus infected Sf9 insect cells incubated for 50 mins by Glo- luminescence assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 661.82, ALogP 4.13, HBA 9, HBD 3, PSA 123.04, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: MWSNINZBFLKSAY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.37, ALogP 0.76, HBA 5, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
InChIKey: ICEKJWVSDFOADH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of FLAG-tagged UCHL1 (unknown origin) expressed in CAL-51 cells using HA-Ub-VME as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.39, ALogP 2.53, HBA 5, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCN(c4ccccc4)C3=O)nc(N3CCOCC3)n2)cn1
InChIKey: DAVMGHKVRIVQHK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.47, ALogP 3.42, HBA 7, HBD 1, PSA 100.71, QED 0.6
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MMBWNRPIMMTKAO-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.48, ALogP 3.59, HBA 8, HBD 2, PSA 106.98, QED 0.24
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccccc3CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FIPGSBWOMGALGM-WPTGWSDQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2159.55
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MBFRACIBROUAEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 527.6, ALogP 4.46, HBA 9, HBD 3, PSA 136.08, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2CCC[C@H](Nc3ccc([N+](=O)[O-])c4nonc34)C2)c(C(F)(F)F)c1
InChIKey: BIKRZBTWBZLWMQ-OCCSQVGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Binding affinity to NanoLuc-fused human sEH ( 1 to 555 residues) expressed in HEK293T cells incubated for 5 hrs by NanoBRET analysis
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.44, ALogP 4.45, HBA 8, HBD 2, PSA 132.42, QED 0.36
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: JSUKDSWMYLASNP-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.48, ALogP 2.98, HBA 7, HBD 2, PSA 101.36, QED 0.46
Compound (SMILES): COc1cc(-c2nc(-c3nnc(CCCCC(=O)NO)o3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: RJYURYWSGJNWRR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 517.54, ALogP 4.68, HBA 9, HBD 3, PSA 144.62, QED 0.14