lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: TXRYVBYRMHRCNP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 611.58, ALogP 6.64, HBA 7, HBD 3, PSA 83.87, QED 0.18
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: BFEBTMFPRJPBTK-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc([C@H]4CC[C@H](O)CC4)n4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: ZNHRYGALSPEAFN-OKDASEJXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 633.64, ALogP 6.34, HBA 8, HBD 2, PSA 81.82, QED 0.24
Compound (SMILES): CC(=O)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: ORLYXBPZIZRUMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 368.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: ZEDNEXWBIKQEQH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.85, ALogP 6.06, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2nnn[nH]2)cc1
InChIKey: GERUGTSENARHNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): Cc1cc(Cc2sc3c(c2C(=O)NCc2ccc(C(=O)O)cc2)CCOC3)ccc1-c1ccc2occc2c1
InChIKey: GHJSBRQCYPYANZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.64, ALogP 6.76, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIKey: ODKICLRHSTVFOM-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.3, ALogP 4.58, HBA 6, HBD 2, PSA 114.19, QED 0.45
Compound (SMILES): Cc1nc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1NCCO
InChIKey: KNLDZSXJPKXYQA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.62, ALogP 3.65, HBA 6, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): COc1cc(-c2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: DJRAKTLQKMVYOK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.46, ALogP 4.49, HBA 8, HBD 2, PSA 104.41, QED 0.46
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-CKVNWGBKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 341.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: KBFQADVNQGYUNI-JIJIMACASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 921.14, ALogP 4.84, HBA 13, HBD 6, PSA 221.8, QED 0.04
Compound (SMILES): O=C(Nc1cnn(-c2cccnc2)c1)Nc1cccc2ccccc12
InChIKey: BJCZNNCYLAMRCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 2758 nM (pChEMBL 5.559999942779541)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): CC[C@H](C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: FQNKTWBZKPJETL-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.58, ALogP 3.4, HBA 11, HBD 1, PSA 129.71, QED 0.37
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1Cc2cn(S(C)(=O)=O)nc2C1
InChIKey: DQZRZPCJMQWDOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 495.47, ALogP 0.69, HBA 10, HBD 1, PSA 157.03, QED 0.47
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1
InChIKey: NSHASKBILXHBTO-ODLFYWEKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 525.08, ALogP 7.37, HBA 8, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: CTUBWRWXDXMLOB-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: KCTUDAIJIPMLFA-WDSKDSINSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.03
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc(OC)c1O
InChIKey: UCYPYTMZABVFLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cccc21
InChIKey: AFUGKASDRSHPJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.48, ALogP 2.71, HBA 8, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ccc6c(c5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: VFEGRBAMIUNKGQ-ZWKOTPCHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.52, ALogP 3.3, HBA 10, HBD 1, PSA 90.97, QED 0.47
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QKMSQZXTGDFCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): CCCN(C)Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: CBKBYOZCHKGFTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.04, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): Cc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1
InChIKey: CHEFVZFOAGIVGN-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2746 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.64, ALogP 3.72, HBA 9, HBD 2, PSA 91.21, QED 0.43
Compound (SMILES): CC1(C)c2c(C3CCNCC3)cccc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: QTWNMESEMNRZTE-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CCCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XUSWJQHRAIDRLJ-JMYJPSAUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.65, ALogP 4.57, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6C(F)(F)F)cc5)[nH]c4c3)cc2)CC1
InChIKey: SCQZBQSLKSSVMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.6, ALogP 6.92, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: XKBCFQYDJQTADC-PMCHYTPCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 742.26, ALogP 4.96, HBA 11, HBD 2, PSA 164.95, QED 0.16
Compound (SMILES): Cc1ncc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: KYVMPTABRNGPPL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.35, ALogP 1.73, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cccc(Cl)c5)ncc34)cc2)CC1
InChIKey: YTEIPAZVLZSXIN-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.1, ALogP 5.72, HBA 7, HBD 2, PSA 69.45, QED 0.33
Compound (SMILES): COc1cccc2c(NC3CC(NS(N)(=O)=O)C3)ncnc12
InChIKey: SXBRPABURYHBKG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.38, ALogP 0.37, HBA 6, HBD 3, PSA 119.23, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: PDDUMDNSIMWPAR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 389.42, ALogP 4.43, HBA 6, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: USEKFUYTPRLADR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 574.43, ALogP 4.55, HBA 10, HBD 1, PSA 121.33, QED 0.28
Compound (SMILES): Cc1cc(OCCCn2cc(-c3cccc(C(F)(F)F)c3)c3cc(C(=O)O)ccc32)cc(C)c1Cl
InChIKey: PAOCQGGSMJUXQP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.93, ALogP 7.76, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1CO
InChIKey: MSGMPPVUXMHDAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 597.74, ALogP 5.4, HBA 9, HBD 2, PSA 128.44, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)c(O)c3)c2cc1OC
InChIKey: VHGXANDKTROIJT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cn[nH]c3C)nc(N)c2cn1
InChIKey: RVHNUUOMXZPLTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.39, ALogP 2.7, HBA 7, HBD 3, PSA 110.33, QED 0.53
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc([N+](=O)[O-])cc14
InChIKey: BHRDPYMDCSYXLO-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.41, ALogP 2.74, HBA 6, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc5c(n4)CN(CC(F)(F)F)C54CCOCC4)cc3C3CC3)cncc21
InChIKey: NYZJXDZMGJSNMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.6, ALogP 4.53, HBA 9, HBD 2, PSA 124.08, QED 0.34
Compound (SMILES): CN1CN(C2CCCC2)Cc2c(O)ccc3oc(-c4ccc(O)cc4)c(c23)C1=O
InChIKey: LYNSKVCDLOADGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 2.5 mins by Q-patch-clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 4.3, HBA 5, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: SKQACDXEJFEWQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCC[C@H]1C(=O)O
InChIKey: LJSRWUOUMKHPKL-OIEOKELCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch clamp electrophysiology
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.56, ALogP 5.98, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1Cl.O=C(O)C(=O)O
InChIKey: YMPFWQRZHWCKPL-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: QZXWNGRYPWSPIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.64, ALogP 2.34, HBA 8, HBD 3, PSA 131, QED 0.26
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-JOCHJYFZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)Cc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PIZFJOANGXRUNT-VGOFMYFVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 671.17, ALogP 5.74, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): S=C(N/N=C/c1c[nH]c2ccccc12)Nc1c2ccccc2nc2ccccc12
InChIKey: IEAOZOZMZZUTQE-AFUMVMLFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 395.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.1, QED 0.17
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OEMIRVILHWEQEA-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 676.85, ALogP 7.08, HBA 9, HBD 1, PSA 133.27, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)noc2n1
InChIKey: NKQWMWBXHQQSIR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 377.38, ALogP 4.56, HBA 5, HBD 3, PSA 106.07, QED 0.49
Compound (SMILES): O=C1CCC(c2cccc3cc[nH]c23)C(=O)N1
InChIKey: YFUJRFQFUAJPCH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CNCCN1CC[C@@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: WMLCUWLXOJRZEV-QGZVFWFLSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 83.29, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: DEQIXSVKAIXQDY-VNSGOYEMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1004.1
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: XCDWPRXBEINKQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.7, ALogP 4.32, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: KAWQASOSJDFAGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)/C=C/c4ccccc4)c3)n2)cn1
InChIKey: VGQUMZFLTMXSON-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.91, ALogP 5, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(C(C)(C)CCCCCC)cc1OC
InChIKey: DBYPBEYOBRNGRC-XZOQPEGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.63, ALogP 7.97, HBA 2, HBD 0, PSA 18.46, QED 0.29
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F
InChIKey: YBQOSQZXYHLLMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: MVPRKCQMPXJZGN-SUBOLGFASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 4443.26
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: DGFCCIQMMJSCLY-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.08, ALogP 5.27, HBA 8, HBD 1, PSA 89.71, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)c1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: HXUKIIPOCPVJLV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.24, ALogP 5.07, HBA 4, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): CCc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: OIYDFORQLYOLOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 547.6, ALogP 6.97, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: FKZZXEUKQOFTAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.65, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.24
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2nccn2C)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: DFKSAPWPNUTXML-LBPRGKRZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 441.88, ALogP 2.93, HBA 6, HBD 2, PSA 117.42, QED 0.61
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cnn(C(F)F)c4C)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: NBVCDRMVPULLHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.43, ALogP 4.2, HBA 7, HBD 0, PSA 81.73, QED 0.31
Compound (SMILES): CCc1nc(C2CCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: PADAJYVMEAAIGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 15.13 nM (pChEMBL 7.820000171661377)
Descriptors: MW 583.7, ALogP 8.18, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CCCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: GLDNAEFTKDWQMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 3.67, HBA 5, HBD 1, PSA 89.21, QED 0.68
Compound (SMILES): COc1ccc(F)cc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: NNTKKEQXDHQQDW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)nc1)Cc1nnc(C)s1
InChIKey: NZMKZISURVWPNV-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.67, ALogP 3.02, HBA 9, HBD 2, PSA 130.23, QED 0.44
Compound (SMILES): CC(C)(C)c1csc(NC(=O)CNC(=O)c2ccc(N)cc2)n1
InChIKey: QBDIVBMPIXMDRR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.43, ALogP 2.39, HBA 5, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-HFTRVMKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by LANCE Ultra cAMP assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: UFQQJCAHTCOIAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.51, ALogP 5.2, HBA 4, HBD 3, PSA 88.05, QED 0.42
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: XHXKOYKUIHSQTI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 532.3, ALogP 5.65, HBA 5, HBD 1, PSA 81.06, QED 0.27
Compound (SMILES): N#Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JOAWKSHTFJRTLH-LICLKQGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 292.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)c1ccc(F)cc1
InChIKey: VQEBWILAOGXATO-LZCJLJQNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(Cl)nc4)nc3)n2)cn1
InChIKey: GKUJWLGWPRMIHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 509.02, ALogP 4.6, HBA 8, HBD 0, PSA 75.86, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)ncc1CO
InChIKey: VLTFADBWSCYSNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: GVFIEXOCRINAKE-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.81, ALogP 7.83, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: OQJYZUSDKFIBJQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 3.07, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JOFWZADEYQBHFH-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.53, ALogP 3.68, HBA 5, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): COc1ccsc1C1CNCCO1
InChIKey: IGUUZRUGOLIZKP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(Cl)cc3OC2)cc1C(=O)O
InChIKey: XMEFLDJJTIRLOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCCO)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: BQAHXUQWGNJHSL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.37, ALogP 3.08, HBA 5, HBD 4, PSA 106.69, QED 0.5
Compound (SMILES): CCc1ccc(C(N)=O)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XYXADRKHKBUJPO-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): CCC(c1cn(-c2ccccc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: OCBUOOBYMAAPOV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 2591 nM (pChEMBL 5.590000152587891)
Descriptors: MW 522.4, ALogP 4.99, HBA 9, HBD 0, PSA 92.65, QED 0.3
Compound (SMILES): CCc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: HDKUMZKSOXQYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 497.6, ALogP 3.89, HBA 8, HBD 2, PSA 111.19, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: UUXLVUXIWMNZPD-SHQCIBLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 469.5, ALogP 5.26, HBA 4, HBD 1, PSA 41.93, QED 0.51
Compound (SMILES): CC[C@@]1(C)CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ODFAGXOLRJNUJO-IEARMKQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.35, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: DVSZEVQILZOVJR-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.34, ALogP 2.12, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCC(c1cn(-c2cccc(C(=O)O)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: QDXPGHDFFYFZDH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccs1
InChIKey: BWSZCUWFUVRWBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 2.7, HBA 6, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): COc1cc(OC)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: VDJHRLPVQFOQDN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.47, ALogP 4.24, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCOC1
InChIKey: ATCDTYSSXUBZKL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.57, ALogP 1.14, HBA 8, HBD 3, PSA 136.99, QED 0.37
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NN=CC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RMLAGZQLGDHANM-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 692.7, ALogP 2.76, HBA 12, HBD 2, PSA 150.82, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: VPFJQJQKPLOMHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 606.98, ALogP 7.48, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(Br)cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: FTRKOGLOMRXUDB-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 549.52, ALogP 5.37, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CC4)CC3)nc2n1C1CCCC1
InChIKey: UONJIJNAQUHOLY-IYARVYRRSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.57, ALogP 3.72, HBA 6, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C
InChIKey: OYCSYKKKSNEEPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.45, ALogP 2.58, HBA 5, HBD 2, PSA 72.08, QED 0.73