lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ASMZHBHDXLFTGW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 902.01, ALogP 9.03, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CNC(C)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: UFNGZAXLGBTEDK-UHFFFAOYSA-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 365.36, ALogP 2.92, HBA 7, HBD 3, PSA 98.55, QED 0.69
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: HIMJVDQVZQMIPM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2ccccc2c1)N1CCOCC1
InChIKey: IYGBZTPDEDMCTE-BQYQJAHWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.41, ALogP 3.77, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(F)cccc3Cl)ccc2O1
InChIKey: TZDXVCRDVFFQPV-HKMNZKMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 569.96, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(N2CCCCC2)cc1
InChIKey: CAUZWRSIFFFUTK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 531.66, ALogP 8.28, HBA 5, HBD 0, PSA 57.74, QED 0.22
Compound (SMILES): CC(C)NC(=O)CC(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: BGARCLJBHYNGIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.49, ALogP 4.99, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): CS(=O)(=O)NCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: IXAWDIKDRBPPPW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 453.35, ALogP 3.13, HBA 5, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)CCOCC1
InChIKey: QUUHNARBUPOGBQ-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.56, ALogP 5.88, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): CNCc1ccc2c(c1)[C@@H](CC[C@H](O)CO)[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USDYYEAFZFCNDH-WKLNQEDBSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: MHUMMKZACOLZTA-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 = 245.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.41, ALogP 1.56, HBA 6, HBD 2, PSA 115.56, QED 0.44
Compound (SMILES): CCOP(=O)(/C=C/[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-QEKQBXGYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCc1cccc(F)c1.[Na+]
InChIKey: DGESRZSCUCFDHX-OPOLGWMESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME(Edan) as substrate followed by compound addition by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.53, ALogP 0.44, HBA 7, HBD 5, PSA 171.13, QED 0.27
Compound (SMILES): CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZFNUYYFTMQCDOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.47, ALogP 3.13, HBA 7, HBD 2, PSA 105.95, QED 0.59
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1
InChIKey: KHHWMTMFPGAZQM-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 310.27, ALogP 4.29, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc3ccccc3c2)c1
InChIKey: NXUGGTHGPHVOLW-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 296.3, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: ILRIRKDWLSDAHF-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 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.46, ALogP 2.63, HBA 7, HBD 3, PSA 114.45, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: GEYRFBPSJONYCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.93, ALogP 3.49, HBA 6, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1I
InChIKey: RBOMRQBLXTZKIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 514.39, ALogP 2.43, HBA 6, HBD 5, PSA 111.2, QED 0.18
Compound (SMILES): CCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RTFAELUAWAFJSK-KBPBESRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 460.6, ALogP -0.29, HBA 6, HBD 8, PSA 186.5, QED 0.06
Compound (SMILES): NC(=O)/C=C/c1ccncc1Br
InChIKey: XNLRUVHYBPTQLB-OWOJBTEDSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 227.06, ALogP 1.34, HBA 2, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KPTWNMLWEOQNBA-VPLGREJPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3-SH2 domain (127 to 722 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 28.81 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1132.19
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)c1
InChIKey: USRKVSZJSIKHQI-JUTMOGOBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 656.78, ALogP 5.65, HBA 6, HBD 2, PSA 110.8, QED 0.19
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccc(C(=O)O)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: FCNZGVOVQZPBMQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.35, ALogP 5.47, HBA 6, HBD 4, PSA 141.61, QED 0.25
Compound (SMILES): COC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: AYTIWJQZTMVDGN-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 311.16, ALogP 4.36, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)CC1
InChIKey: NCRYAJLEMHYRPQ-CMDGGOBGSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.46, ALogP 3.69, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC(C)(C)C)cc43)cc2)cc1
InChIKey: RNRCQSFNBVOHIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 534.72, ALogP 5.83, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CNC(CO)(CO)CO)c(OCc3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: QSJURSLWTPDOLJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by TR-FRET assay relative to control
Measurement: IC50 = 150.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 595.7, ALogP 4.98, HBA 9, HBD 4, PSA 130.1, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3)n1)CN(C)CC2
InChIKey: GECWYEGIHOUDQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 404.47, ALogP 3.06, HBA 7, HBD 3, PSA 105.4, QED 0.58
Compound (SMILES): CC(C)(O)CNC(=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: ZOUXWWBOVSADDJ-YZUZCNPQSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.58, ALogP 5.58, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(F)c2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cc1
InChIKey: ODYNRMOUMKLRNU-QHCPKHFHSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.47, ALogP 3.54, HBA 5, HBD 3, PSA 113.09, QED 0.38
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OEJFTOLGXGYZNB-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.37, ALogP 3.36, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: ROBYRKAZWSEWLD-NDEPHWFRSA-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 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 695.11, ALogP 6.3, HBA 7, HBD 6, PSA 178.44, QED 0.09
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: MJOQYRVJHFEGRT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.05, ALogP 5.77, HBA 6, HBD 1, PSA 94.83, QED 0.34
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1C
InChIKey: VXWRRICMEGNZFK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.38, ALogP 2.97, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CCCCCC1(C)CC(c2ccc(C)cc2)=C(C#N)C(=O)N1
InChIKey: HXVSQJNDBGVYPR-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 296.41, ALogP 4.13, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3c(C)c-2sc13
InChIKey: CWLUZOJADRKJSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 19.03 nM (pChEMBL 7.71999979019165)
Descriptors: MW 544.62, ALogP 4.18, HBA 9, HBD 2, PSA 136.06, QED 0.32
Compound (SMILES): O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)cn1
InChIKey: DVMXXSLSGKLUKP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.39, ALogP 6.69, HBA 5, HBD 1, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: XTRBTNQVRQZIGY-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.42, ALogP 3.76, HBA 7, HBD 1, PSA 102.77, QED 0.63
Compound (SMILES): CC(C)(C)NC[C@H](O)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: RNIUHYMGHIOXSX-NSOVKSMOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.64, ALogP 5.16, HBA 3, HBD 3, PSA 44.29, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2n1
InChIKey: WPELWRSZEWXHNV-GRWTVWFQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.48, ALogP 2.52, HBA 7, HBD 2, PSA 85.73, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)C=CC2=O
InChIKey: RDCAEWYIUWMOMM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP 1.55, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WIDHYNXMVQSJAN-LNMZZBCJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 2919.64
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c(C)c1
InChIKey: ROBDTWJJKNBLJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.52, ALogP 3.38, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1nccc(Nc3ccccc3)n1)CN(C)CC2
InChIKey: NPZAYXKNNDUTTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.45, ALogP 3.96, HBA 6, HBD 2, PSA 62.31, QED 0.72
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cc(F)ccc1F
InChIKey: OQGTXGLBICVFAI-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 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 443.8, ALogP 5.24, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccnc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: YIRIANHDQPTHOU-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged 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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 581.76, ALogP 4.75, HBA 6, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@@]1(CO)CCc2ccccc21
InChIKey: ANSUETKROJEMSJ-GDLZYMKVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 548.04, ALogP 3.29, HBA 7, HBD 3, PSA 116.68, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCCO4)cc12
InChIKey: MATCUWKEZMKGMP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P47809
Assay: Binding affinity to GST tagged mouse MKK4 expressed in Escherichia coli expression system measured by Kinomescan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.02, ALogP 5.97, HBA 6, HBD 2, PSA 110.38, QED 0.23
Compound (SMILES): COc1ccc(N2/C(=N/c3ccccc3)CC2c2cc(Cl)cc(Cl)c2)cc1
InChIKey: DFIGYFKCQSWISB-YYDJUVGSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.31, ALogP 6.68, HBA 2, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc2nc(-c3ccccc3)cn2c1
InChIKey: PEWCKOLEUZDTGK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.42, ALogP 3.76, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cncc2F)cn1
InChIKey: VWWZLAHHWMLIIM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.41, ALogP 3.46, HBA 7, HBD 1, PSA 106.43, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BEALCFXPAFWOAM-DXYQMANYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1160.33
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Cl)cc2Cl)s1
InChIKey: NCHJBOGOTGFPJL-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.17, ALogP 4.33, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: NAQPWAVBAAJHPY-UJWKAYFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1831.41
Compound (SMILES): OCc1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(CO)cc2)cc1
InChIKey: UQJZUTUKEGLEMX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.53, ALogP 3.56, HBA 6, HBD 3, PSA 87.5, QED 0.52
Compound (SMILES): Cc1cc(-c2cccs2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: RYCCRRLJTNDQON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.09, HBA 6, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(CO)COC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: UEFSYJCQINCDMW-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 495.46, ALogP 4.58, HBA 6, HBD 2, PSA 97.47, QED 0.41
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1
InChIKey: JYXMRJMVWFEYNI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nc(C)sc3c21
InChIKey: VTNCVEJDIUFDQY-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 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 288.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1C
InChIKey: YUPGBWLXMSTJBR-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 373.46, ALogP 3.78, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)N3CCCCC3)C2)ccc1OCc1ccccc1
InChIKey: UZUFQITZNGEMDS-ACCUITESSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 434.54, ALogP 3.76, HBA 4, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) in presence of 1 mM ATP without preincubation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: GXDHTIMAUFICAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 559.55, ALogP 4.69, HBA 7, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CDSSEMOCIUPUDX-RNGXFJMISA-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 715.88, ALogP -0.97, HBA 10, HBD 7, PSA 256.93, QED 0.17
Compound (SMILES): CCc1cc(Nc2nc(NCCN3CCOCC3)nc3cccc(F)c23)n[nH]1
InChIKey: GJTSSIBHWSHNDQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.45, ALogP 2.54, HBA 7, HBD 3, PSA 90.99, QED 0.58
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(C)C)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: QWQYTGYKQNADHO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.08, ALogP 6.5, HBA 5, HBD 1, PSA 85.6, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ncccn2)cc1
InChIKey: LBIZFRBYQYAPDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 404.38
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(F)cc(C(OCC3CC3)c3ccccc3)c2)c1
InChIKey: CECISELXZFBKBA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): O=C1Cc2ccc(cc2)OCCCC/C=C/CCCCOc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: IBSUZQZSXIKIQM-OWOJBTEDSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 660.87, ALogP 6.99, HBA 10, HBD 2, PSA 128.22, QED 0.19
Compound (SMILES): CC(C)(CCc1cccc(Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: KSKPGNJBEBKKRR-FYZYNONXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PJXHVXKTIBVWDS-VTWSTLNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1170.36
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: UJLYBHKPSKVEKR-DOVBMPENSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.67, ALogP 1.78, HBA 5, HBD 3, PSA 138.67, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)N(C)C)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: YWUCTOUZFCBPHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.45, ALogP 2.15, HBA 4, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)nc1
InChIKey: DJZYSUHSWIOQFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 535.67, ALogP 3.58, HBA 7, HBD 1, PSA 97.83, QED 0.42
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCc3ccccc3)CN2)c1O
InChIKey: DSVHLIGWQYXIBW-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 446.98, ALogP 3.73, HBA 5, HBD 3, PSA 79.82, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: NMAUQRZMJYEOQL-YIUPACBUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 718.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 705.88, ALogP 3.46, HBA 8, HBD 5, PSA 177.92, QED 0.17
Compound (SMILES): COc1ccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: MFRQMIJNSWPORL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.6, ALogP 3.65, HBA 7, HBD 2, PSA 81.59, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(Sc3ccc4ccccc4c3)c2cc1OCCOC
InChIKey: DSNJOLIHHOQDHE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 436.53, ALogP 4.98, HBA 7, HBD 0, PSA 62.7, QED 0.26
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: CTIHSNLZXCWXJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.54, ALogP 3.94, HBA 7, HBD 2, PSA 101.28, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cc1
InChIKey: FZBBTYWRMKWFCQ-QHCPKHFHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 448.48, ALogP 3.84, HBA 4, HBD 3, PSA 103.86, QED 0.42
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)c2)CC1
InChIKey: PETRMFAIRNHKGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.5, ALogP 3.53, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): C=CC(=O)N1CCc2nn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c3c2CC1
InChIKey: RVWSGJKXXHQTFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.49, ALogP 3.33, HBA 5, HBD 2, PSA 105.72, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: HUJPRSPSMBVKRV-LQDUMDOSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: WIIOTLRKRPDWPS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 548.65, ALogP 5.63, HBA 8, HBD 3, PSA 129.37, QED 0.06
Compound (SMILES): COc1ccc(C(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VQANWPIUEDIZCE-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 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 320.37, ALogP 1.64, HBA 5, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): COc1c(Nc2nsc3cc(CN[C@@H](CO)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: HZODAANWSWUDRC-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.57, ALogP 4.02, HBA 9, HBD 4, PSA 122.17, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3cnc4c(ccn4C)c3)CC2)cc1
InChIKey: GHZFOMHCUBYTGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.48, ALogP 2.16, HBA 5, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)nc(O)n3)c1S2
InChIKey: RRTHSFBLSRZUQW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(-c3cccc(C(=O)O)c3)nn2)c1
InChIKey: ACLJRXSFAUWMGJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli using 6R,S-tetrahydrofolate and dUMP as substrate by spectrophotometric analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.41, ALogP 3.98, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): O=c1c(-c2cnn(CCC(F)(F)F)c2)c(C(F)(F)F)nc2ccc(Cl)cn12
InChIKey: ZDMPWZHAMMRBMA-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 410.7, ALogP 4.18, HBA 5, HBD 0, PSA 52.19, QED 0.61
Compound (SMILES): Cc1nc2ccc(NCc3ccc(F)cc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: NNIHRIDXIWSAHZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.87, ALogP 5.36, HBA 6, HBD 2, PSA 75.34, QED 0.4
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: SOXWMTWUXSCESZ-PPHWUNPRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 613.98, ALogP 6.16, HBA 4, HBD 4, PSA 92.92, QED 0.22
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@H]4CO)nc32)cn1
InChIKey: IURVWZJAXQBDOE-CYBMUJFWSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 6065 nM (pChEMBL 5.21999979019165)
Descriptors: MW 529.39, ALogP 2.54, HBA 11, HBD 3, PSA 134.83, QED 0.3
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(Br)cc3)cccc21
InChIKey: OFSZBUWAPBCQNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 85260 nM (pChEMBL 4.070000171661377)
Descriptors: MW 386.36, ALogP 4.99, HBA 2, HBD 1, PSA 12.03, QED 0.55