lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3[nH]cnc23)cc1C1CCCC1
InChIKey: VZBKCBBDEXENPV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.35, ALogP 3.98, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: IXTUNGODPWUWHO-PKQMNGDDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1690.03
Compound (SMILES): COc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: BTLBFTXHIOZUGF-IYBDPMFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 523.62, ALogP 3.05, HBA 8, HBD 2, PSA 122.75, QED 0.51
Compound (SMILES): CCCC1CN(C(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3c(CC)cccc3CC)c2C=C(C)C)CCN1
InChIKey: NWZXZWDVOUULNQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.27, ALogP 8.04, HBA 6, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(Cl)c4)CC3)noc2c1
InChIKey: PMQRGOWDOYXFIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: KKXITPVHXNVVLM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 524.5, ALogP 6.67, HBA 6, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: FBDCUGDNQVNZDP-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.73, ALogP 2.25, HBA 4, HBD 1, PSA 72.11, QED 0.86
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: SZOGWFMMFBPZTI-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: NFDAXDYPSSRZOD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.11, ALogP 2.33, HBA 5, HBD 6, PSA 152.44, QED 0.12
Compound (SMILES): COc1ccccc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QEUWXRKGMNJLQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.49, ALogP 3.74, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): Clc1cnc(CNc2cc3sncc3cc2Cl)s1
InChIKey: GFNMKESSHVFPQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level incubated for 2 hrs by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)OCC(F)(F)F)cc1Cl
InChIKey: OKOORZUPZUJMPP-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 758.14, ALogP 8.52, HBA 9, HBD 0, PSA 103.14, QED 0.11
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OCCCCC(=O)O)c(C)c2)cc1
InChIKey: RLLAVYLLEFQNHS-KPKJPENVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 398.52, ALogP 5.56, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-VFZGUZRASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): COc1ccc2[nH]c(CCNC(=O)CCCn3cc(CCCCN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)cc2c1
InChIKey: RPUGJNGKBHPNKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 761.92, ALogP 5.92, HBA 10, HBD 2, PSA 143.91, QED 0.08
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H](C)c2cn[nH]c2)c(C#N)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: OPOQNXVWRFSCMI-SNVBAGLBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.38, ALogP 3.41, HBA 4, HBD 3, PSA 110.25, QED 0.61
Compound (SMILES): Cc1cccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
InChIKey: RWCRCUUZMVWAHP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.42, ALogP 5.97, HBA 3, HBD 1, PSA 62.12, QED 0.41
Compound (SMILES): CN(Cc1cccc(O)c1Cl)C(C1CCCC1)C(F)(F)F
InChIKey: MEDYRJGDKGOLCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.77, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2[nH]1
InChIKey: HMPVUMKNAHUHQX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 417.43, ALogP 4.46, HBA 3, HBD 3, PSA 66.15, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WMWJIWDDDHUQFR-DUSUIUHSSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1095.51
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: NMXIXHHDFTVBOM-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 251.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.58, ALogP 1.14, HBA 6, HBD 2, PSA 117.34, QED 0.58
Compound (SMILES): COCCn1c(CN2CCNCC2)nc2ccccc2c1=O
InChIKey: VSTALRNUOYRBFU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 0.45, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): Cc1cc(C(=O)O)cc2c1C(=O)c1ccccc1C2=O
InChIKey: WZPFDHLZRYNACN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.25, ALogP 2.47, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): Oc1cccc(-c2cc(O)c(O)c3ncccc23)c1
InChIKey: CMBPQSGMKYPTCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 253.26, ALogP 3.02, HBA 4, HBD 3, PSA 73.58, QED 0.58
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: YTQRBAXLTKDECT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.49, ALogP 2.03, HBA 6, HBD 3, PSA 113.34, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CC(O)C4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JLUXEIBYLLFPTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 575.56, ALogP 2.76, HBA 10, HBD 3, PSA 160.68, QED 0.3
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NACPOCRTATWMHW-PWRODBHTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.49, ALogP 5.65, HBA 3, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): Cc1cc(C)c(C#N)c(=S)[nH]1
InChIKey: CZRHEROEPICLRO-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 780000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 164.23, ALogP 2.23, HBA 2, HBD 1, PSA 39.58, QED 0.6
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)c3ccc(C(=O)N4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OKASGPAJFIOSGT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 647.15, ALogP 3.63, HBA 7, HBD 3, PSA 120.24, QED 0.28
Compound (SMILES): CC(C)Oc1csc(-c2ccc(-n3cc(CCCCN)nn3)cc2OCCN2CCNC2=O)n1.O=C(O)C(F)(F)F
InChIKey: XDAUUDPBUVPGET-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 485.61, ALogP 2.86, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(I)c1)c1ccc(C(F)(F)F)cc1
InChIKey: KGPFOSIOSCQSCH-SSDVNMTOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.21, ALogP 4.77, HBA 2, HBD 1, PSA 41.46, QED 0.41
Compound (SMILES): Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3nnco3)c(=O)n(C3CC3)c12
InChIKey: KFCKXRAOOCXPGW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.47, ALogP 3.15, HBA 7, HBD 1, PSA 90.18, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: XJZBAUSYJWRPCU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 604.69, ALogP 5.82, HBA 8, HBD 2, PSA 137.4, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIKey: QWEIPXHYNMYSLL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 315.4, ALogP 2.74, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)c1cnccn1)B(O)O
InChIKey: UPFKHKSTANNMRY-KOLCDFICSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.15
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LXQFQJQZJHRTKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 517.61, ALogP 4.14, HBA 8, HBD 3, PSA 108.2, QED 0.34
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1
InChIKey: DTCNIDQKIFZFGE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.37, ALogP 4.56, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c3ccc(F)c4C(=O)NC[C@@H](F)CO)c2)cc1F
InChIKey: NHGMCYVIKOXUOZ-QGZVFWFLSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 471.48, ALogP 3.71, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): O=C(NC(CO)CO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: QVJIOWJZZGNAEZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.47, HBA 5, HBD 3, PSA 85.69, QED 0.49
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2cccc(Cl)c2)CCP1(=O)O
InChIKey: CYMKCJYHJMQMBX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.81, ALogP 2.38, HBA 4, HBD 3, PSA 103.86, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: YUTKKKSLRBSESP-KDYLLFBJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.45, ALogP 4.6, HBA 6, HBD 2, PSA 82.86, QED 0.68
Compound (SMILES): O=C(CCc1ccc(O)cc1F)c1cc(O)ccc1O
InChIKey: ZECPXAKISSCITD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.26, ALogP 2.76, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: XZCYSNLXNFIIHF-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 713.55, ALogP 8.96, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCCC(C)n1c(=O)[nH]c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: FYFFPYQXENUIGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.45, ALogP 4.52, HBA 6, HBD 1, PSA 85.94, QED 0.55
Compound (SMILES): Cc1nc2c3ccc(Cl)cc3[nH]c(=O)n2n1
InChIKey: GAVCGQQIXWKQAF-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 234.65, ALogP 1.53, HBA 4, HBD 1, PSA 63.05, QED 0.64
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: WNJKRYQIWPFOOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.06, ALogP 4.37, HBA 6, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C(=O)CS(C)(=O)=O)[C@H]2Cc1c[nH]c2ccccc12
InChIKey: SDFMOYCECAZCOM-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.56, ALogP 3.29, HBA 5, HBD 1, PSA 88.7, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: IOGIGYIOQXLVQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)NO)cn1
InChIKey: VTGKSUIGZGSWGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 153.14, ALogP -0.22, HBA 4, HBD 3, PSA 88.24, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(OC(F)(F)F)c2)[C@@H]1C
InChIKey: OCQZGRHROYLZIV-SLQAJWMNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 636.63, ALogP 6.87, HBA 8, HBD 1, PSA 114.32, QED 0.21
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCc1ccccc1
InChIKey: SOLQHOLUTCBJLO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.49, ALogP 1.82, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N(CCN2CCOCC2)CC(c2ccccc2)c2ccccc2)cn(C)c1=O
InChIKey: OTOHYTKCJYXSQO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.59, ALogP 3.3, HBA 5, HBD 0, PSA 54.78, QED 0.52
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1CO2
InChIKey: WYIBJRJIELMSTK-IXCJQBJRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.59, ALogP 4.71, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): NCc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: DRAKOSCJYUCETD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.17, ALogP 4.03, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): Cc1nc([C@H](CCN)NC(=O)C(=O)Nc2ccc(Cl)cc2)sc1CO
InChIKey: NLDSOZKOQLOHSS-LBPRGKRZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 382.87, ALogP 1.74, HBA 6, HBD 4, PSA 117.34, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NDXXVUAXDBKKNK-PPHWUNPRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 607.93, ALogP 5.43, HBA 4, HBD 4, PSA 92.92, QED 0.27
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: OYXDEXLMRWUCBV-XWPMHPDRSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1106.36
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(-c4ccsc4)cc3)ccc2[nH]1
InChIKey: YXWYXSHKRUVNCA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.56, ALogP 5.29, HBA 3, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RKXQJIMZIXMNMR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 in absence of serum by biochemical assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.32, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGBIQDVSPOJGRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 407.47, ALogP 1.46, HBA 5, HBD 3, PSA 107.77, QED 0.71
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(-c4ccccc4)oc3c21
InChIKey: NPUUWTMMTQWKDZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 320.39, ALogP 4.05, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(N[C@@H](C(=O)NO)c1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QPRFASVUHREZBU-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.44, ALogP 1.54, HBA 6, HBD 4, PSA 123.24, QED 0.38
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)ccc2F)CC1
InChIKey: JBVULONSXXIKCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.44, ALogP 5.03, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCNC4)cc23)cn1
InChIKey: XPXHZAARMVOMCI-GFCCVEGCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 282.35, ALogP 1.74, HBA 5, HBD 3, PSA 70.56, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)B(O)O)c1cnccn1
InChIKey: ZTZIILNFYPSLFR-CTNGQTDRSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2nn(C)nc2C)n1
InChIKey: GGTFXPVMZMFKFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.52, ALogP 1.19, HBA 9, HBD 3, PSA 148.91, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCO[C@@H]3c4cc(OC)ccc4OC[C@H]32)cc1
InChIKey: SHTFROBRQSSMIJ-FYYLOGMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.51, ALogP 3.05, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OCCC=C)c4)s3)nn2)c1
InChIKey: LJQOONWXJHQEJQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 626.78, ALogP 6.17, HBA 9, HBD 2, PSA 128.22, QED 0.09
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: GFRMYOXSKHAAOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.54, ALogP 5.67, HBA 6, HBD 1, PSA 77.21, QED 0.39
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(F)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: ROGMDIVEUUWXEP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 524.46, ALogP 5.86, HBA 8, HBD 4, PSA 141.34, QED 0.23
Compound (SMILES): COc1cc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)cc(OC)c1OC
InChIKey: VXNSJJGEWBTIPQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.57, ALogP 3.27, HBA 10, HBD 3, PSA 143.59, QED 0.28
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc2ccccc2c1
InChIKey: FJRPUWJRCJRUGI-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 311.34, ALogP 3.47, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ncc(F)cc3Cl)nn12
InChIKey: PDXSPZPOZMTADI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 447.86, ALogP 3.51, HBA 7, HBD 2, PSA 114.85, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QMQRTHDFJIGKOK-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 462.48, ALogP 1.98, HBA 5, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): OB1OC(c2c[nH]c3ccc(OCc4ccccc4)cc23)c2ccccc21
InChIKey: OIBVBOGFFUOOOA-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.2
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(Br)cc3)n2)cc1
InChIKey: SGUSOGLAMYNKBI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 39.66 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.29, ALogP 4.97, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCN(CCOC)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: GAPGMKWDMIMYTL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 679.65, ALogP 6.6, HBA 9, HBD 2, PSA 101.08, QED 0.15
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccc(F)cc1
InChIKey: WKYMMOCJPVKTAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 373.43, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): COc1cccc(CN2COc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: LLOLMJQGZLLBQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.42, ALogP 4.23, HBA 4, HBD 1, PSA 67.45, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC4(CCC4)CN3)cc2)cc1
InChIKey: ZLCLFCKFQSXRSX-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 27.83 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.48, ALogP 3.31, HBA 4, HBD 2, PSA 88.71, QED 0.83
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: NZFUEPUTWMEALQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.36, ALogP 4.49, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc2c(N3CCN(C)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OC1CCCC1
InChIKey: PTYNHPMXQPIHMW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 497.69, ALogP 2.76, HBA 9, HBD 1, PSA 69.23, QED 0.53
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIKey: RWBSCQLDBFWJGG-KAOJSAQUSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring highly structured 5'-UTR of c-Myc
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.36, ALogP 4.09, HBA 5, HBD 2, PSA 77.6, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDVQWNONDZJBFH-NCMMMDKLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 829.98, ALogP -2.59, HBA 12, HBD 9, PSA 315.13, QED 0.14
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: PDQDEFKAHIFCNG-MHZLTWQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 696.1, ALogP 5.69, HBA 8, HBD 6, PSA 191.33, QED 0.1
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccccc54)cc3)nn2)c1
InChIKey: VHVOHEKRBLRRKU-STZFKDTASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 in the presence of ATP
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.44, ALogP 4.74, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1ccncc1-c1cc(F)c2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LPVAXXSXEWTWEU-BOTBFRDUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 41.45 nM (pChEMBL 7.380000114440918)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2cccc(-c3ccn(Cc4csc(C)n4)n3)c2)nn1
InChIKey: TZUCVRWXCDWJFH-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.45, ALogP 3.83, HBA 7, HBD 0, PSA 65.72, QED 0.54
Compound (SMILES): O=C(O)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: CVZMWRUIYNDPCB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccc(Cl)cn3)C3CCOCC3)c2c1
InChIKey: JKATWBOQPOZUSM-TVECXBKPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.06, ALogP 5.59, HBA 8, HBD 1, PSA 90.88, QED 0.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: XQTLAWBRHUUWTD-YPWNXNINSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1510.74
Compound (SMILES): CN1CC(=O)N(Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: XMMXGNQSGBKGHD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 263.25, ALogP 0.2, HBA 4, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2c(F)cccc2F)n(-c2cccc(Cl)c2)n1
InChIKey: IPIJGUUSAQHFNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.89, ALogP 4.96, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC[C@@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: JIZMPLJYWBKQIK-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 244.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.4, ALogP 2.93, HBA 8, HBD 3, PSA 107.78, QED 0.67
Compound (SMILES): Cl.O=S(=O)(NCc1ccccc1)c1cccc2c(NC3CCCCC3)cccc12
InChIKey: PQFBYQUOCMFKCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.54, ALogP 5.06, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDOBLHNGDZEPIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccccc3)c2C1=O
InChIKey: UZAUDEWYRPGEGE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 538.6, ALogP 3.32, HBA 6, HBD 2, PSA 111.81, QED 0.37