lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: BADIVQOOKAYNMU-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.3, ALogP 3.14, HBA 6, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LDXSXPYWVKXZBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.48, ALogP 3.09, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)C)n2)cc1
InChIKey: UTKMVPNYXRFBGS-KRWDZBQOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 400.48, ALogP 3.35, HBA 8, HBD 3, PSA 118.13, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCC5)n4)CC3)c2c1
InChIKey: XRTQRXWDGUKOQQ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 604.2, ALogP 9.14, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChIKey: CZUHYAFUFAOCJF-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.4, ALogP 2.43, HBA 8, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
InChIKey: BRJFKQOJKOXTFC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.65, ALogP 6.04, HBA 6, HBD 1, PSA 62.11, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCOCC2)C(=O)C32CC2)CC1
InChIKey: KUIVGEXWUWAXJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.52, ALogP 0.87, HBA 7, HBD 1, PSA 104.73, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(C(=O)O)ccc21
InChIKey: DLKYQVYABKLKQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 286.72, ALogP 3.59, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CC(F)(F)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: UNSZAAFCFVNQLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 568.51, ALogP 5.03, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): Nc1nc(CCc2ccccc2)c2ccccc2n1
InChIKey: XWRMFDGGMTXASC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.32, ALogP 3, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): Oc1ccc(C(c2cc3cc(Cl)ccc3o2)n2cncn2)cc1
InChIKey: MQMCKUOOASJZKQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 30.25 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.76, ALogP 4.02, HBA 5, HBD 1, PSA 64.08, QED 0.62
Compound (SMILES): Cc1noc(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)n1
InChIKey: OOHQDKHZLVTLBJ-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.53, ALogP 4.76, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(OCc2ccccc2)ccc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PBUZXNXPWNTOKY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 96960 nM (pChEMBL 4.010000228881836)
Descriptors: MW 442.4, ALogP 5.68, HBA 5, HBD 2, PSA 93.08, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIKey: GAWQIOVCXHLEAP-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.38, ALogP 4.24, HBA 5, HBD 3, PSA 85.94, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)c2ccc(-c3scnc3C)cc2)CC1
InChIKey: VDUPETHSNLCFNB-HHHFUCLFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1151.85
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: CQEDSJAJXPIXCG-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 601.08, ALogP 5.52, HBA 9, HBD 1, PSA 88.77, QED 0.26
Compound (SMILES): COCCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: ZWVQSYNCQPUXLL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 781.71, ALogP 7.5, HBA 11, HBD 0, PSA 120.87, QED 0.12
Compound (SMILES): C=C(c1ccc(N2C[C@@H]3C[C@H]2CN3C)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: IGOASQDXJCGBMC-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.57, ALogP 5.85, HBA 4, HBD 1, PSA 18.51, QED 0.46
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(NC(=O)c1nnc(Nc3ccc(F)c(F)c3)o1)CC2
InChIKey: MBHMNMXGMDBYOP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.47, ALogP 4.42, HBA 6, HBD 3, PSA 117.35, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCCCOCc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(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
InChIKey: YSZJRYHGYXUZDF-NUJRNOJUSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3408.99
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CCCOC)CC1
InChIKey: VGPQZBLQEHNSKZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 422.5, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): O=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CCCCC1
InChIKey: SWBZUDAMHHZRMD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.88, ALogP 4.94, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: VYYRPKYOZAUURH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.92, ALogP 6.4, HBA 6, HBD 2, PSA 96.85, QED 0.37
Compound (SMILES): CC(C)(O)c1cc2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2cn1
InChIKey: FLSOFWNLXMJUHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.59, ALogP 5.82, HBA 8, HBD 2, PSA 94.32, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/C(C)=O)CCc2ccccc2)cc1
InChIKey: AVPANLPFEQTDRV-CRMBFIAWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 499.61, ALogP 4.69, HBA 4, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OPAHJQLPXLOCOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: FATJNAGDTXXWKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 482.99, ALogP 4.79, HBA 6, HBD 2, PSA 73.39, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)CCCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NQBKHKJYWYFAJB-MFERNQICSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1012.72
Compound (SMILES): CCC[C@H](C)COc1ccc([C@H](Cn2cc(C(=O)NC)nn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: LSFIFBCTMZGYCP-SKPFHBQLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.61, ALogP 4.11, HBA 6, HBD 2, PSA 98.14, QED 0.41
Compound (SMILES): Cc1cc(N)nc(C#CCCN(C)C)c1
InChIKey: SWAXYJVGMJZMLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 203.29, ALogP 1.28, HBA 3, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1
InChIKey: BGAKMUMIFCPJLV-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 534.66, ALogP 6.7, HBA 5, HBD 1, PSA 88.32, QED 0.27
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: GKJVFOYABCGOCG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 809.33, ALogP 4.68, HBA 12, HBD 5, PSA 190.23, QED 0.09
Compound (SMILES): O=C(O)CCSc1nc2ncccc2n1Cc1ccc(C2CC2)c2ccccc12
InChIKey: DQBIUFGUNMWHRF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.51, ALogP 5.08, HBA 5, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CCCCC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: DLMJSBPCKTXVKD-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 612.82, ALogP 5.24, HBA 6, HBD 2, PSA 93.8, QED 0.34
Compound (SMILES): CCC(=O)N1CCc2cc(NS(=O)(=O)c3cc(C4CC4)ccc3OC)ccc21
InChIKey: GLGPZMKBIAQBEQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.5, ALogP 3.67, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC1=O
InChIKey: UKWWKZPGXBTTQB-IPTDFQASSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 855.01, ALogP -4.31, HBA 14, HBD 13, PSA 376.03, QED 0.05
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1cc(F)cc(C#N)c1
InChIKey: WSXLTBVOTGVTPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 499.42, ALogP 4.12, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F
InChIKey: JBAVEYJQEYBXOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.33, ALogP 3.85, HBA 6, HBD 1, PSA 113.85, QED 0.5
Compound (SMILES): Cc1cc(=O)c2c(cc(O)c3c4c(O)cccc4c(=O)c32)c1=O
InChIKey: ISHOMJGAOPXCEF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Competitive inhibition of DPP3 (unknown origin) using Arg-Arg-2-naphthylamide as substrate
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 306.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(C(=O)NC4CC4)cc3)ncc2Cl)n[nH]1
InChIKey: AMMFFWCXWKPFJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.93, ALogP 4.6, HBA 7, HBD 4, PSA 120.51, QED 0.32
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(CCCO)c(C)c4)oc23)c1
InChIKey: WJYGJVADYFZXID-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 622.69, ALogP 6.84, HBA 7, HBD 2, PSA 110.77, QED 0.18
Compound (SMILES): CC1(C(=O)N(CCN2CCN(c3ccccc3O[11CH3])CC2)c2ccccn2)CCCCC1
InChIKey: CUWPDPWIDNDELZ-JVVVGQRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 436.6, ALogP 4.22, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(Br)cc2)oc1C
InChIKey: CFBVDJAFDNBQCL-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 235.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 310.15, ALogP 3.59, HBA 4, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2)Cc2[nH]c(-c3ccncc3)cc21
InChIKey: GRXTWQXVRAIPAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.34, ALogP 3.1, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): C[C@]12CCC=C(C=O)C1=CC1C(C2)OC(=O)C1CNCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: BNXBGPGYCQVUIJ-ICJUCTAASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 755.84, ALogP 2.97, HBA 10, HBD 2, PSA 160.23, QED 0.14
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: ZCDWJQMEWFYKEZ-AXHXVYJZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 5575 nM (pChEMBL 5.25)
Descriptors: MW 972.2, ALogP 7.76, HBA 15, HBD 3, PSA 206.11, QED 0.05
Compound (SMILES): CC(=O)NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: CZYBHRFKMUJCPS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 140.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.84, ALogP 2.72, HBA 4, HBD 3, PSA 82.68, QED 0.62
Compound (SMILES): CCCCCCNC(=O)Nc1cc(-c2cc(Cl)ccc2Cl)sc1C(=O)O
InChIKey: UIYJYERWZFMHOP-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 415.34, ALogP 6.12, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(CN3CCCCC3)c2)n1
InChIKey: GJLRZDZTDUUGIK-OIDHKYIRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 701.92, ALogP 7.97, HBA 9, HBD 2, PSA 104.85, QED 0.17
Compound (SMILES): Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIKey: MBIPPXGZZKZFBA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.27, ALogP 4.62, HBA 6, HBD 3, PSA 96.76, QED 0.31
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)nc2c1
InChIKey: ZQOYTKAIRLFTTF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.4, ALogP 6, HBA 3, HBD 1, PSA 55.13, QED 0.45
Compound (SMILES): CCN1CCC(c2cc(C)c3nc(-c4ccc5nn(C)cc5c4)cc(=O)n3c2)CC1
InChIKey: BFBGKCCTJNYZMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 3.76, HBA 6, HBD 0, PSA 55.43, QED 0.52
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccccc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RVRKAFDLIHFNFY-KMACTHOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R 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 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 561.64, ALogP 5.69, HBA 6, HBD 2, PSA 89.13, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12
InChIKey: OFGVQLJUXSRVEG-HVMBLDELSA-N
Target: Sentrin-specific protease 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4L4
Assay: Inhibition of SENP3 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 760.83, ALogP 8.01, HBA 12, HBD 5, PSA 264.59, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCCCc3ccccc3)cs2)cc1
InChIKey: YYFKWNUXFSZHLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5697 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.54, ALogP 3.71, HBA 7, HBD 2, PSA 111.38, QED 0.39
Compound (SMILES): CCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2)C1=O
InChIKey: LQLCHKHILFZNKF-UAOJZALGSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 412.44, ALogP 2.73, HBA 6, HBD 3, PSA 147.43, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1
InChIKey: PFDVWJCSCYDRMZ-DZPBDQTJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-5HT from rat SERT expressed in CHO cells incubated for 20 mins by liquid scintillation analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 583.69, ALogP 4.47, HBA 6, HBD 5, PSA 139.2, QED 0.13
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(OC(C)C)nc3)C[C@H]2C)n1
InChIKey: FSVSKYZTMULUBO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 524.57, ALogP 3.35, HBA 10, HBD 0, PSA 102.16, QED 0.48
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(C#N)cc5c4CCN(C2)[C@@H]13
InChIKey: IGDZLXYMYYGBPG-BAGFXWCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.43, ALogP 3.8, HBA 2, HBD 1, PSA 42.82, QED 0.87
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)[C@H](CC(=O)O)CO3)c1
InChIKey: PWSFZOJDZJGPEN-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: TZKHPQREDHGACS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 48640 nM (pChEMBL 4.309999942779541)
Descriptors: MW 501.7, ALogP 4.8, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(CN3CCN(c4ccccc4)CC3)c2)Cc2ccccc21
InChIKey: ROVRNYVQQADIJR-JWGURIENSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.52, ALogP 4.54, HBA 4, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7s6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: SZELURKTJPNOEZ-CGZJSAOLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 805.62, ALogP 1.15, HBA 20, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): COc1ccc(-c2c[nH]c3ncnc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
InChIKey: OLAZOTSEYGDCSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 513.48, ALogP 4.64, HBA 8, HBD 3, PSA 113.88, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SQNAMRYCKBXDEC-CPCREDONSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 769.37, ALogP 2.53, HBA 7, HBD 6, PSA 191.67, QED 0.11
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccc(C)cc1
InChIKey: ZOGBCDNWAHDILI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 446.57, ALogP 2.94, HBA 6, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: FKUQLNAMXAZHGG-VIJAYCRASA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 5118 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.28, ALogP 4.55, HBA 4, HBD 1, PSA 63.58, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: WEAXQPGUBKOYDH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.47, ALogP 2.63, HBA 5, HBD 3, PSA 100.35, QED 0.58
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NTPJYWHGNANJKO-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 31.32 nM (pChEMBL 7.5)
Descriptors: MW 504.65, ALogP 0.99, HBA 7, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: MBMPFWPDHHJQOV-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 558.65, ALogP 3.46, HBA 4, HBD 2, PSA 98.82, QED 0.28
Compound (SMILES): CCOc1cc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)ccc1F.Cl
InChIKey: AYFAKAKMDKROMA-BOXHHOBZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.45, ALogP 4.32, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C1=O
InChIKey: PVEWEDGJMHIKGE-GAXNGBBSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2184.59
Compound (SMILES): C#Cc1ncc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)cn1
InChIKey: RNBZLCKFKUJOGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(CN3CCN(c4ccc(F)cc4)CC3)c2)Cc2ccccc21
InChIKey: GDSQHYATISCLAV-QNGOZBTKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.51, ALogP 4.68, HBA 4, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: LTPSFEHNWMFDHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.44, ALogP 4.09, HBA 7, HBD 2, PSA 98.5, QED 0.47
Compound (SMILES): CN(C)C(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: YHEVBAQSQCCPJW-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.56, HBA 3, HBD 2, PSA 81.33, QED 0.9
Compound (SMILES): Nc1ccc2sn(CC(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: XFWBKBUYAXKUMU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.36, ALogP 2.28, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): Cc1nnn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)c1C
InChIKey: LXCUDAXWJKHDFN-BVZFJXPGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.57, ALogP 4.74, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): O=C(NCC#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1)c1cccnc1
InChIKey: KCIABWFZOQITRU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.45, ALogP 5.13, HBA 3, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1
InChIKey: SNVQUUCKBACSNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 670.54 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.55
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1
InChIKey: HYCASJGOJJSHLV-GUYCJALGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 427.53, ALogP 2.7, HBA 6, HBD 2, PSA 104.29, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
InChIKey: RUMVAOIWJPWJSS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.51, ALogP 1.87, HBA 7, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): COc1cc2nc(NCCCN3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: SKAXHFHMJFPVDU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.71, ALogP 5.01, HBA 8, HBD 2, PSA 74.78, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(C#N)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: UMALZNKTKQBEIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 345.37, ALogP 2.61, HBA 7, HBD 4, PSA 130.99, QED 0.44
Compound (SMILES): COc1cc2nc(NCCCN(C)Cc3ccccc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: BWXYEQITSXVFDV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: RATBBTRECYJTEP-XYFUKPFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 628.73, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C3=NO[C@](CC(=O)O)(C(=O)O)C3)c2)cc1
InChIKey: KVQMAUMDMPEQBA-HXUWFJFHSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.39, ALogP 1.63, HBA 7, HBD 5, PSA 184.39, QED 0.19
Compound (SMILES): CC(C)N1CCC(NC(=O)c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: GVQVCTSCVQLKIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CNC(=O)Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: BRJDZPYLBGRDRV-AWXSUDRSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.6, ALogP 3.69, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: NJSAFAQBWOXUSM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.34, ALogP 3.74, HBA 5, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cc2ncco2)cc1
InChIKey: XLRABHHGDVBLMO-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 463.58, ALogP 4.56, HBA 8, HBD 1, PSA 111.39, QED 0.44
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccccc3F)n2)c1
InChIKey: PXBONSXTWWSBOJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1C3CC4CC(C3)CC1C4)CC2
InChIKey: WSNLCMQIUFLQBS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.6, ALogP 3.27, HBA 6, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): COCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: MSKOQFOAPAPXPT-LBPRGKRZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.09
Compound (SMILES): CC(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccc(F)cc1)CC(O)CC(=O)[O-].[Na+]
InChIKey: VTPPEVVHNHBVMS-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 566.68, ALogP 3.6, HBA 8, HBD 2, PSA 124.68, QED 0.3
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)n(C)n1
InChIKey: AKTSEYYIYFHXQV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.54, ALogP 1.96, HBA 9, HBD 1, PSA 105.2, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2[nH]1
InChIKey: RZEGQFCRLWUZSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.43, ALogP 3.59, HBA 6, HBD 3, PSA 122.99, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1
InChIKey: PKXVNZCVVDOHRR-KRWDZBQOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of Flu-P19 probe from human NPR-C (27 to 541 residues) by fluorescence polarization analysis
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 392.42, ALogP 2.68, HBA 7, HBD 4, PSA 129.13, QED 0.46