lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCc4ccccc4)ccc32)cc1.Cl
InChIKey: ZXUXZXNKXAVCIY-LHSXHHQOSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 663.82, ALogP 7.89, HBA 5, HBD 2, PSA 100.26, QED 0.13
Compound (SMILES): CC(=O)[C@@H]1CSCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)C1
InChIKey: TYWKQDHRHCEMHV-BKXMQGTDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to wild type SARS-COV2 main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by small angle X-ray scattering analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1872.24
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N[C@@H]3CCNC3)cc2)ncc1Cl
InChIKey: LNOYAIZYLDFKSB-QGZVFWFLSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 484.93, ALogP 3.96, HBA 7, HBD 4, PSA 108.04, QED 0.38
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCCC)c3CN1CC2
InChIKey: OOMIAFXMQARGDX-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.6, ALogP 5.89, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: YXAWMYFGCQXIKQ-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 463.46, ALogP 2.46, HBA 6, HBD 1, PSA 103.42, QED 0.47
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: MICLRYGKDCPPGB-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.64, ALogP 2.1, HBA 7, HBD 4, PSA 128.2, QED 0.37
Compound (SMILES): COC(C)(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: GJRXNVZAUTVMDP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.5, ALogP 1.79, HBA 8, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): Cc1nc2nc(C)c(CCC(=O)Nc3nnc(-c4ccccc4)s3)c(C)n2n1
InChIKey: QQYVQGSOVLFXOA-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.48, ALogP 3.14, HBA 8, HBD 1, PSA 97.96, QED 0.56
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: KCUHVCAIIITIIK-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.67, ALogP 2.13, HBA 6, HBD 4, PSA 118.97, QED 0.35
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C)CC1
InChIKey: LZFRXVDFWSICKZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 601.78, ALogP 4.08, HBA 10, HBD 1, PSA 97.64, QED 0.27
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1ccc(OCCCCSC(=S)N2CCCCC2C)cc1
InChIKey: LVKPJLCFXSUYOI-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 450.63, ALogP 4.41, HBA 6, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)ccc21
InChIKey: XXQBJBBKLOWJKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.66, ALogP 4.73, HBA 9, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HSMBDMQQEAAGKS-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 533.48, ALogP 2.28, HBA 7, HBD 2, PSA 97.46, QED 0.55
Compound (SMILES): CCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: VUFZNZYBOGBFPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.56, ALogP 3.6, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CON(C)/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FHDVLATZZLBSRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.48, ALogP 4.35, HBA 4, HBD 1, PSA 112.95, QED 0.28
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: ZSVPCGICTHFCFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 240.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4ncc(F)cc4[C@H]5N)cnc3n2)c1Cl
InChIKey: URLQCJFKEIJEMW-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.01, ALogP 4.18, HBA 9, HBD 2, PSA 119.73, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)c1cnco1)C(N)=O
InChIKey: KEDIAJVMVGNUKA-QEJZJMRPSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of N-terminal ENL YEATS domain (1 to 138 residues) (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 509.57, ALogP -2.18, HBA 8, HBD 8, PSA 247.42, QED 0.07
Compound (SMILES): COc1cc(NC(=O)c2cnc(Nc3ccccc3Cl)nc2NCCCNC(=S)NCCC(=O)O)cc(OC)c1
InChIKey: GZVXNGBVVWDXOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 588.09, ALogP 3.88, HBA 9, HBD 6, PSA 158.76, QED 0.12
Compound (SMILES): Cc1nc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)nc(C)c1Cl
InChIKey: JWDORLZHWVJGDC-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.86, ALogP 3.77, HBA 6, HBD 2, PSA 120.77, QED 0.46
Compound (SMILES): Cc1cc(Cl)c(F)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: LJAYZTLUVLGJOD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.88, ALogP 4.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2cccnc2)cc1
InChIKey: SUTCFEOOYVXPCI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 > 2049 nM (pChEMBL 5.688000202178955)
Descriptors: MW 507.51, ALogP 6.39, HBA 4, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3nnn[nH]3)cc2)CC1
InChIKey: WBOJRNOJLPGFJX-XTXLOEGASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 2.3, HBA 6, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2CC1
InChIKey: DXWIYFJWZGEVJW-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 647.68, ALogP 4.89, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(N)c2C#N)cc1Oc1cccc(Br)c1C#N
InChIKey: FDGAZSBILNKYGT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 576.32, ALogP 5.24, HBA 11, HBD 1, PSA 196.16, QED 0.22
Compound (SMILES): Cc1cccc2oc(-c3cc(-c4ccco4)n(C(C)(C)C)n3)nc12
InChIKey: XRBRFWURTKUABF-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 94.21 nM (pChEMBL 7.03000020980835)
Descriptors: MW 321.38, ALogP 5.01, HBA 5, HBD 0, PSA 56.99, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: AXXVXGYWQXWTNP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 594.74, ALogP 5.72, HBA 6, HBD 2, PSA 99.57, QED 0.25
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2cccc(OCCOCCOCCOCCNC(=O)c3ccc(-c4c5ccc(N(C)C)cc5[o+]c5cc(N(C)C)ccc45)c(C(=O)[O-])c3)c2)nc2ncnn12
InChIKey: VWMXRMXILQAGBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 997.55, ALogP 8.05, HBA 15, HBD 2, PSA 188.27, QED 0.03
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C#N)cc4C)c3C2)cc1
InChIKey: UKTIJPXYOJEEDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 558.6, ALogP 5.36, HBA 9, HBD 1, PSA 141.23, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1
InChIKey: WARXNELZDUZTGF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 313.38, ALogP 3.35, HBA 4, HBD 2, PSA 59.05, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C=C5CCNCC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: QRZMOQZZXNADLI-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 612.58, ALogP 7.49, HBA 7, HBD 3, PSA 102.97, QED 0.18
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)c(C)c1.O=C[O-]
InChIKey: BAKGZVWHOZVNJG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.48, ALogP 2.67, HBA 6, HBD 2, PSA 88.34, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: UVZNMKLHIOHOBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 526.04, ALogP 5.62, HBA 7, HBD 2, PSA 97.84, QED 0.33
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: MHBKUCFDNISLNC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1
InChIKey: LLKYJWZIPYEQJN-HXUWFJFHSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 619.09, ALogP 4.9, HBA 7, HBD 2, PSA 99.69, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cccnc3F)c2)cc1Cl
InChIKey: CZQZCZRNCJUQHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.73, ALogP 4.47, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): Cc1cccc2c1C(O)CCO2
InChIKey: KYCJPMMFWPHVRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 134000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2Cl)c2cc(C(F)(F)F)ccn12
InChIKey: OIRWSOWAXGFEBX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 353.73, ALogP 4.08, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)ccn1
InChIKey: ZKEAUHFQWFJBSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.51, ALogP 4.76, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cc(Cl)cc(Cl)c3)nc2N)cc1
InChIKey: DHLZPGOWBOVKFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 496.36, ALogP 3.92, HBA 7, HBD 4, PSA 140.95, QED 0.3
Compound (SMILES): CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN(CCOC)CCOC)c1C(=O)O
InChIKey: KXWJDVCHUOHZME-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.63, ALogP 5.41, HBA 6, HBD 2, PSA 83.92, QED 0.31
Compound (SMILES): COC(=O)c1cc2cc(CNS(C)(=O)=O)cc([N+](=O)[O-])c2[nH]1
InChIKey: WCMAYJFAXOVTGN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Binding affinity to XO (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.32, ALogP 0.91, HBA 6, HBD 2, PSA 131.4, QED 0.48
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: OTOUBBXYRDHIPW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 543.65, ALogP 4.89, HBA 7, HBD 1, PSA 93.89, QED 0.34
Compound (SMILES): COc1nnc(NC(=O)c2ccc(F)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: XZVYTWMNLCWAQY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 394.82, ALogP 3.66, HBA 7, HBD 1, PSA 86.23, QED 0.66
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1ccc2c(c1)OCCn1nccc1-2
InChIKey: UQCPVVQGHBNHKZ-WRRDZZDISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.44, ALogP 3.24, HBA 5, HBD 2, PSA 68.18, QED 0.61
Compound (SMILES): CC(C)(NC(=O)O[C@H]1CCCNC1)c1csc(-c2ccc(F)cc2)n1
InChIKey: SQXXQMAHAWLOBT-AWEZNQCLSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 3.66, HBA 5, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c(F)c3)c2cc1OC
InChIKey: MGDIGKJTJUVFDO-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.62, ALogP 5.57, HBA 7, HBD 2, PSA 88.19, QED 0.3
Compound (SMILES): CCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: VHLUVJHGVJVBOS-HBSHOIKCSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of N-terminal His-TEV-tagged human NSD3 (1054 to 1285 residues ) expressed in Escherichia coli using 3[H] SAM as substrate measured after 30 mins by biochemical assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 611.79, ALogP -1.05, HBA 7, HBD 9, PSA 250.49, QED 0.05
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: RKCJLDQWTIHECX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.3, ALogP 6.48, HBA 1, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): Cc1oc2ncn(CCN(C)C)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: ZADSZMCBHZSPAY-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-terminal GST-tagged human DNMT3L (160 to 387 residues) co-expressed in baculovirus infected Sf9 cells assessed as DNA methylation using DNA oligonucleotide IDT-01 as substrate preincubated for 15 mins followed by substrate addition in presence of [3H]-SAM and measured after 4 hrs by radioactive methylation assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.45, ALogP 0.15, HBA 9, HBD 2, PSA 153.42, QED 0.57
Compound (SMILES): O=C(Nc1noc(-c2ccccc2)n1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: KKLKENLUBXLDDL-SWLSCSKDSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 365.37, ALogP 3.56, HBA 5, HBD 1, PSA 84.15, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIKey: KCYPLTHEFYHLMS-ZZXKWVIFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.31, ALogP 2.56, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GYEUKUWPMQEUMQ-OROZPHLRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1733.93
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(N4CCOCC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: VJCQCKYSCSKYPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 472.55, ALogP 2.57, HBA 8, HBD 2, PSA 101.98, QED 0.56
Compound (SMILES): CN1CCC[C@@H](Nc2cc(C(F)(F)F)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIKey: BGHBRFNKKNQTOB-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.36, ALogP 4.39, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCNC(=O)CN3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c3c(Cl)nc(N)nc32)c1C
InChIKey: NDQIGJPJINCWDK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 872.43, ALogP 5.29, HBA 16, HBD 3, PSA 204.2, QED 0.06
Compound (SMILES): CC(C)NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1
InChIKey: QSMKBXMJGSMWPM-LLVKDONJSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.41, ALogP 3.07, HBA 3, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): Cc1nc(NCc2nnc(C)s2)cc(OC[C@H]2C[C@@H]2c2ccccn2)n1
InChIKey: CCHBPYICGBRMKE-KGLIPLIRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 368.47, ALogP 3.13, HBA 8, HBD 1, PSA 85.71, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccccc1F
InChIKey: SLHNADYLAPHUNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 342.44, ALogP 4.07, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC4CCCC4)CC[C@H]3[C@H]12
InChIKey: AOLFNWBZCARUQL-CELHNPCVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 488.71, ALogP 5.71, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIKey: IHYQRNBEKKGTBY-OAQYLSRUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.6, ALogP 5.52, HBA 7, HBD 0, PSA 68.96, QED 0.27
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1C1Cc2ccccc2C1)Nc1nccs1
InChIKey: XRWBBDJKEJTGRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.52, ALogP 2.71, HBA 9, HBD 1, PSA 102.66, QED 0.38
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)O)C4)cc1F)(C3)C2
InChIKey: LEVGIVBXCBGHRA-LXALKUJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 457.59, ALogP 4.99, HBA 3, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CCc1nn(C)c(=O)n1-c1ccc2c(c1)OCO2
InChIKey: DFJQOUHKFHLULA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.25, ALogP 0.86, HBA 6, HBD 0, PSA 58.28, QED 0.79
Compound (SMILES): CCn1c2ccc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cc2c2cccc(OC(C)C)c21
InChIKey: LNWHIOPUTSCFRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.61, ALogP 5.33, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): O=C(Nc1snnc1C(=O)NC1Cc2ccc(Cl)cc2C1)c1cccc(C(F)(F)F)c1Cl
InChIKey: ONBUIOHVWRVKFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 501.32, ALogP 5.01, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCN1CCOCC1
InChIKey: RNIAMFZNLNRYCV-QPJJXVBHSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 465.55, ALogP 4.19, HBA 7, HBD 1, PSA 77.46, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c/c(=N\O)c4ccc(OC)cc4o3)CC2)cc1
InChIKey: JMBCZRHOTMOFHO-FCDQGJHFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.51, ALogP 1.89, HBA 8, HBD 1, PSA 121.88, QED 0.44
Compound (SMILES): CCOC(=O)c1nc(N(C)Cc2ccccc2)c2c(C)noc2n1
InChIKey: QTVIOFDSQRMUBD-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.36, ALogP 2.74, HBA 7, HBD 0, PSA 81.35, QED 0.67
Compound (SMILES): CN(C)CCn1ncc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc(Cl)c21
InChIKey: NCVCPCRPWMOESL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.96, ALogP 4.94, HBA 7, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): O=C(CS)Nc1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
InChIKey: OXBWSVICDCLUCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 375.84, ALogP 2.26, HBA 5, HBD 3, PSA 83.96, QED 0.61
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): COc1cc(CCc2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: XZCWUPSHHPDPSM-VOKYQHOCSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.65, ALogP 5.78, HBA 5, HBD 2, PSA 68.15, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(NC[C@H](N)c3ccccc3)nc3c2cnn3C)cc1
InChIKey: HBGBYUMHMKMRNZ-FQEVSTJZSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.52, ALogP 4.01, HBA 8, HBD 3, PSA 102.91, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NCCCO
InChIKey: GTZDOTLWZJHGEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.58, ALogP 5.15, HBA 8, HBD 3, PSA 143.95, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C1CCOC1)C2
InChIKey: KVWJSHNSUPOENL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 551.11, ALogP 3.59, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): CCN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: CWBYAZHKWDXANQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.57, ALogP 3.63, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)c1cccc(F)c1)CC2
InChIKey: UNTDYNNFKKUZQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.55, ALogP 5.71, HBA 7, HBD 1, PSA 114.93, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)c(Cl)cc3n2C1c1ccoc1
InChIKey: WGXTYYUIPAQKCC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.24, ALogP 4.79, HBA 6, HBD 1, PSA 69.29, QED 0.65
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: CSFHYMMLPWPEDF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 20.67 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.36, ALogP 3.17, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): Oc1cc(OCc2ccc(F)c(Cl)c2)ccc1CNc1ccccc1
InChIKey: KBJOIQKNRLLUTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.81, ALogP 5.38, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1cccc(CN)c1
InChIKey: HZYYNUSOHBJRNA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: XOGZVAARDUEXLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.58, ALogP 3.89, HBA 7, HBD 1, PSA 97.55, QED 0.43
Compound (SMILES): Clc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: VARKAMYMRFVEAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 398.92, ALogP 4.86, HBA 6, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): [Br-].[Br-].c1cc2c(s1)c(N1CCCCCC1)cc[n+]2Cc1ccc(SCCSc2ccc(C[n+]3ccc(N4CCCCCC4)c4sccc43)cc2)cc1
InChIKey: NHVAYQASLGKQOY-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 737.14, ALogP 10.43, HBA 6, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): COc1c(COc2ccc(CN3CC(C(=O)O)C3)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: RUVMFKDVYUOJMT-UHFFFAOYSA-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) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.6, ALogP 5.3, HBA 7, HBD 1, PSA 104.91, QED 0.28
Compound (SMILES): COc1ccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)cc1OC
InChIKey: ASHCEINTWXMABT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.46, ALogP 3.17, HBA 7, HBD 2, PSA 96.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)sc2c1
InChIKey: JOOBCMGRFVLNKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9154 nM (pChEMBL 5.039999961853027)
Descriptors: MW 597.81, ALogP 4.31, HBA 8, HBD 2, PSA 108.63, QED 0.3
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: DWHSKLRYXGFQNT-RZTJPVRCSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 664.76, ALogP 4.86, HBA 11, HBD 3, PSA 129.35, QED 0.18
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C[C@H]4CN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)C[C@H]4C3)n2)c(F)c1
InChIKey: ULEHQIWBLFEVNT-GVAUOCQISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.64, ALogP 4.08, HBA 9, HBD 1, PSA 116.74, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)cc1
InChIKey: HKKMRTDTKPIQDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N2[C@H]1C(=O)O
InChIKey: FOVDHPCBUNJJAF-RVKKMQEKSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 20520 nM (pChEMBL 4.690000057220459)
Descriptors: MW 529.8, ALogP 3.52, HBA 6, HBD 2, PSA 109.08, QED 0.55
Compound (SMILES): C[C@@H](Nc1ncc(-c2cncc(CC(F)(F)F)c2)nn1)c1ccc(F)cc1
InChIKey: WOMBFMICPLIVAC-LLVKDONJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 377.35, ALogP 4.35, HBA 5, HBD 1, PSA 63.59, QED 0.67
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CC(F)(F)C3)nc21
InChIKey: RQCXWDFQVAMOLO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.38, ALogP 3.66, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): CNCCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CCC5)c3n2)cn1
InChIKey: GVULUFSGAFOSEM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.61, ALogP 3.18, HBA 8, HBD 1, PSA 102.24, QED 0.38
Compound (SMILES): CCc1ccccc1Nc1nc(-n2nc(N)c3ccccc32)c2cc[nH]c2n1
InChIKey: JDOIPXIBXHJFLO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.43, ALogP 4.19, HBA 6, HBD 3, PSA 97.44, QED 0.44
Compound (SMILES): CCc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1C
InChIKey: YBJGEWMEAJHWTP-BJKOFHAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.61, ALogP 5.1, HBA 5, HBD 3, PSA 74.74, QED 0.36