lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): CC(C)(C)n1nc(-c2c[nH]c3cccnc23)c2c(N)ncnc21
InChIKey: HZCVZGCAUBUBST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of recombinant FLAG-tagged PKD3 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 307.36, ALogP 2.71, HBA 6, HBD 2, PSA 98.3, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(-c2cnc3ncn(-c4cc(O)cc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: YBLBKTUFAZAQNI-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 4.44, HBA 7, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-QLJXJXQJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1
InChIKey: WBKLCTLVYVZCNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 6801 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12
InChIKey: DEVYXOKAXWLJRC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.56, ALogP 4.07, HBA 8, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)cc1
InChIKey: LDNVJIDFNXGSGT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.38, ALogP 5.55, HBA 3, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: ORZWXCBRFNEYDM-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.87, HBA 6, HBD 1, PSA 87.66, QED 0.64
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(Cl)cc(N4CCN(C)CC4)c3)oc12
InChIKey: SEYBJARSCAYWJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 5.04, HBA 7, HBD 0, PSA 64.38, QED 0.36
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc4c(c(NS(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
InChIKey: KPJWMPQORGHVGK-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.54, ALogP 2.48, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21)c1cc2ccccc2[nH]1
InChIKey: XUAGVHSWKPRGFP-GMAHTHKFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human D1 receptor expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.5, ALogP 3.22, HBA 5, HBD 3, PSA 86.82, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: RTMGFNDWUXMKHE-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.63, ALogP 6.97, HBA 4, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: PVYMDNOFPKQGNS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.43, ALogP 3.62, HBA 5, HBD 3, PSA 112.66, QED 0.48
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12
InChIKey: ITUXAHIEYLTLOX-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.6, ALogP 4.48, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C(\C)C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O
InChIKey: HFLOCDQLXUNJMN-PCSBKRIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of His-tagged human SHP1 PTP domain expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 477.6, ALogP 6.42, HBA 6, HBD 3, PSA 99.76, QED 0.16
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: LCOFGIFLLYDPNW-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 462.55, ALogP 3.44, HBA 7, HBD 2, PSA 109.22, QED 0.58
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2ccoc12
InChIKey: QKDUTWVVKGSUJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 404.76, ALogP 4.73, HBA 5, HBD 2, PSA 93.04, QED 0.5
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)c(F)cc4cn3)ccn2)CC1
InChIKey: XYOONDKQDDKZSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.5, ALogP 3.17, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): CCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
InChIKey: BADSIGKKKLHTOX-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using 126 uM of methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.89, ALogP 2.72, HBA 5, HBD 2, PSA 98.13, QED 0.78
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1)c1sccc1C
InChIKey: JSVCZCXAODYZGE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.66, ALogP 4.86, HBA 5, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@H](CO)Cc2c[nH]c3ccccc23)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: TVABDIHPHFGLKE-BKTFHFEMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) stably expressed in CHO cells co-transfected with pCRE assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 4639.45
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: IUSQIVICVSUMRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.39, ALogP 2.54, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: WOAOENGFAAUUGT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.44, ALogP 4.52, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QYLQFUWDDRVOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCC(=O)NO)[nH]c2c1=O
InChIKey: JBDVGVNIQOSQQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.49, ALogP 3.34, HBA 6, HBD 4, PSA 125.45, QED 0.18
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1
InChIKey: HSWVJQBEXRKOBZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 473.52, ALogP 2.91, HBA 7, HBD 1, PSA 79.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl.Cl
InChIKey: IKKLFEDUYFZNBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Selectivity interaction (Kinase panel (Invitrogen, enzymatic assay)) EUB0000623aCl MAP3K1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)s1
InChIKey: SPZMRFVNCRFNBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant androgen receptor (unknown origin) transfected in human LNCaP cells co-transfected with PSA and luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 470.57, ALogP 4.32, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: LBLHUSUJRZERDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 448.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.46, ALogP 2.37, HBA 8, HBD 1, PSA 125.38, QED 0.47
Compound (SMILES): c1ccc(Cc2cncc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: YEAATRDZIJRTNR-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HEK293 cells incubated for 45 mins by radioligand binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 279.39, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-VFZGTOFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): c1ccc(-c2nccc3c4ccccc4n(Cc4ccc5ccccc5c4)c23)nc1
InChIKey: GFNWFOGZRCWFBR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 = 8523.9 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.47, ALogP 6.45, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)ccn2)CC1
InChIKey: NUURKRSXWVVVCJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 428.5, ALogP 2.43, HBA 8, HBD 1, PSA 92.07, QED 0.53
Compound (SMILES): CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: NOSAVSWAPDPQJU-MHZLTWQESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 544.7, ALogP 4.37, HBA 6, HBD 4, PSA 131.14, QED 0.27
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: WJXARWOCMOVEEV-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1212.46
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: SQDBLVWHFSXYMX-HPNDGRJYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 511.4, ALogP 5.15, HBA 6, HBD 1, PSA 88.74, QED 0.22
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)c1
InChIKey: PYAYDDOFEZDCIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BLMHAOGGJQDPLX-LKCKTBJASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.24, ALogP -2.49, HBA 9, HBD 4, PSA 162.4, QED 0.47
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)nc23)s1
InChIKey: SARBEIKXORZSIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1)c1cc(F)ccc1F
InChIKey: HXMDJVFGHZQBRE-YPMHNXCESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 418.47, ALogP 2.94, HBA 6, HBD 3, PSA 77.72, QED 0.56
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: IKBQHNYWAGFECR-DLBZAZTESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.5, ALogP 2.07, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1c(F)cccc1Cl
InChIKey: ANCCTLHKRLRSAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 435.87, ALogP 3.5, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3[nH]cc(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c3c2)cn1
InChIKey: ARMDNOOTUCOOTK-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
InChIKey: PYYZTZRTNNOLCD-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 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 529.18
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KPCQQZMELPQBCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.45, ALogP 2.84, HBA 4, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4cccc([N+](=O)[O-])c4)ncnc32)cc1
InChIKey: LCAXWAOVZJPPEF-VVEOGCPPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2687.4 nM (pChEMBL 5.570000171661377)
Descriptors: MW 547.98, ALogP 4.74, HBA 9, HBD 2, PSA 158.4, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: SMQQYSHRKMGYNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.73, HBA 6, HBD 3, PSA 107.45, QED 0.23
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1ccccc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LPZNXGCAIKYHCH-SKKJARRJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1044.19
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(F)c(F)c1
InChIKey: WHNQKJDANCNUSJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.58, ALogP 6.94, HBA 4, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(Cc2ccccc2)nn1
InChIKey: UAZDHTMHWAKFRT-OBOOOKMBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 4.78, HBA 5, HBD 2, PSA 71.17, QED 0.63
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1
InChIKey: CVWIGSVNTPFWIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: BLVGSAMEUYJPIE-LCNRAPRPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.35, ALogP -0.83, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)c(F)c2)=N\O)c2nonc12
InChIKey: RFQDERBQRZVWJK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.25, ALogP 2.85, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Fc1cc(F)cc(Oc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: RHGGEGBXSUZHQZ-GQCTYLIASA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 349.34, ALogP 5.2, HBA 3, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)ccnc5[nH]4)c3n2)c1)c1ccccc1
InChIKey: CUJDFYPQKIJMEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.53, ALogP 5.27, HBA 7, HBD 3, PSA 138.02, QED 0.29
Compound (SMILES): Cc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: ZZSIKUNRUHSIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 0.05, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: OJYFETIOPQLONV-HDICACEKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: WRPJJQULPJNVGP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCC3)cc12
InChIKey: JNJSWDFXEMVLOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCO)C4)ncc2F)cn1
InChIKey: LAQFGRIIXMUNAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.47, ALogP 3.15, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1Cl
InChIKey: YTZIAEBWUOCPMR-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c1
InChIKey: XRNXDWRXNVCTGN-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3nccc(F)c23)cs1
InChIKey: SRMXXHHTPHUVOW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.61, ALogP 5.17, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DDRHNLQKGDBMGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.6, ALogP 4.06, HBA 5, HBD 2, PSA 108.57, QED 0.64
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CCCC1
InChIKey: ZWXSRTQVEQAVMT-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.49, ALogP 4.04, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)cc1OC
InChIKey: YOJHPSLHBFFDDL-ONNFQVAWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human RPMI-8226 cells incubated for 2 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.83, ALogP 4.14, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)C(=O)C4)c(C=O)nc32)ncc1C#N
InChIKey: PPWWPROTGHOMPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 507.55, ALogP 1.44, HBA 9, HBD 1, PSA 140.99, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(CO)=CC[C@H]34)cc2)cc1
InChIKey: DILIZEDZXAIKRE-VVGUWLOASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.66, ALogP 2.33, HBA 10, HBD 6, PSA 167.17, QED 0.25
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NC(C)c1ccccc1)c1sccc1C
InChIKey: SWSWUQYJIZBHSI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.72, ALogP 5.81, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CN1CCN(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIKey: OSPJDJMBSYTAAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.77, ALogP 1.68, HBA 6, HBD 0, PSA 49.56, QED 0.68
Compound (SMILES): CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1
InChIKey: PWKAYICUBVNJAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 373.79 nM (pChEMBL 6.429999828338623)
Descriptors: MW 286.38, ALogP 2.06, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PRLVPYXUDLHWQA-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 1 (SINGLE PROTEIN), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1 homodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 639.6, ALogP 5.23, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): CN1CCC(Oc2ncc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cc2F)CC1
InChIKey: WEFBBMYEQZMMIW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.48, ALogP 3.36, HBA 7, HBD 2, PSA 100.96, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12
InChIKey: WAKCLPBZTLOHAP-CABCVRRESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.57, ALogP 3.65, HBA 9, HBD 3, PSA 129.96, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: APLNNLDKODVPLX-VPGWKEKMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX by fluorescence based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 4545.33
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: FIUXUYJLYNSIDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.43, ALogP 5.23, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cncc(-c2cccc(F)c2)c1)c1cncc(F)c1
InChIKey: BQPPKRPFKLQBHB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.38, ALogP 3.65, HBA 5, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): CCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: XTGUNEHHBFYKGK-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human A549 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.19, ALogP -0.38, HBA 6, HBD 5, PSA 166, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: IFCFQOSILVHWOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.57, ALogP 4.24, HBA 5, HBD 2, PSA 65.04, QED 0.65
Compound (SMILES): CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
InChIKey: XSIMOSPDULMWPL-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: UBTPOMHEYRBEHT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 2, PSA 54.25, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KXGUVBKMCAWWNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 515.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.48, ALogP 0.91, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(O)ccc2O1
InChIKey: NVYOAOOUKHQGRM-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(O)[C@H]1NC[C@H](O)[C@H]1CCCB(O)O
InChIKey: KDJZMDPTUCXSJF-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 217.03
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: ZRGAZGLGTUNMDL-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2876 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(C)cccc12
InChIKey: KLDQRWLIWJOZMA-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: DRGGVGJKEXYMTJ-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 3.53, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): O=c1ccoc2ccc(OCCCCCN3CCCC3)cc12
InChIKey: SHCYGIJBHRLDQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cnc(Cl)cc12
InChIKey: UTRWOQWGKFKJDY-VIFPVBQESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.8, ALogP 3.86, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1)C1CC1
InChIKey: AFBATZRGYWDQFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.37, ALogP 4.16, HBA 5, HBD 3, PSA 78.94, QED 0.7
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: JHECKRVNOFUEMM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 354.37, ALogP 2, HBA 8, HBD 1, PSA 86.98, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)c1F
InChIKey: VTMRDEYQLNFVLV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 524.51, ALogP 3.47, HBA 8, HBD 3, PSA 159.27, QED 0.26
Compound (SMILES): Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: CQSOTYMFUWTIIR-HUSBZTEESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to human N-terminal His-6 tagged EED expressed in Escherichia coli strain BL2(DE3) by SPR analysis
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 960.15, ALogP 5.64, HBA 14, HBD 5, PSA 217.96, QED 0.07