lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: HFYSALVEJKPMHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 465.6, ALogP 4.64, HBA 5, HBD 1, PSA 68.06, QED 0.4
Compound (SMILES): C=CCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: DXCWNRKMBBQZCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.5, ALogP 5.96, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)oc3-c3ccc(F)cc3)cc2F)ccn1
InChIKey: OKAXFYVYYCUZJW-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.5, ALogP 5.14, HBA 7, HBD 2, PSA 106.35, QED 0.34
Compound (SMILES): O=C1CCCc2cc(Nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)n3)ccc2N1
InChIKey: DCLKWHJTWJIEDU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 550.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 584.58, ALogP 5.92, HBA 7, HBD 4, PSA 134.34, QED 0.19
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CCCC1)c1ccncc12.[Na+]
InChIKey: FAIQVUSQPJFWDL-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.37, ALogP 4.44, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NC(=O)CCC(=O)O)cc3oc2=O)c1
InChIKey: MJFROEYDGQOTIG-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.49, ALogP 4.14, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIKey: LBCOINBUSJSPOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labelled RORgammat (unknown origin) assessed as inhibition of biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 616.58, ALogP 5.03, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CC(C)c1ccc(CN(C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)C2CC2)cc1
InChIKey: LFUQDMHBPIEXCT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.63, ALogP 5.46, HBA 4, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(N3CCOCC3)c2cc1OCCOC
InChIKey: NOIUNDNUQIOXFC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 43070 nM (pChEMBL 4.369999885559082)
Descriptors: MW 363.41, ALogP 1.52, HBA 8, HBD 0, PSA 75.17, QED 0.62
Compound (SMILES): O=C1CCC(=O)N1OS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MNBBOLNLMNXWFK-UHFFFAOYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in Escherichia coli BL21 assessed as inhibition of FP-Rh labeling treated with compound for 30 mins prior to FP-Rh addition by competitive ABPP based analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.35, ALogP 2.12, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: BPHJDOCHBUUJJH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: ZSLOJSORYHKEJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 2.81, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc(CNC(=O)C2CN(C)C2)[nH]1
InChIKey: PLPJAVVYFQLJMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.41, ALogP 1.81, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(c1)N(CCc1ccc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)cc1)CCO2
InChIKey: TZNWKXCTLLCEBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 509.63, ALogP 3.64, HBA 7, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): O=C(CC(CC(=O)NCc1ccc(O)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: VRWWTWJCZRPWRR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.26, ALogP 3.38, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): Cn1nccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: RRIQSTSMSBJYCD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.39, ALogP 2.4, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KLXPBZJTSAPLSN-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 477.56, ALogP 3.93, HBA 7, HBD 1, PSA 93.89, QED 0.53
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1F
InChIKey: YPDPWDLKVWTBLP-MAUKXSAKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.35, ALogP 4.21, HBA 4, HBD 1, PSA 42.74, QED 0.66
Compound (SMILES): COC(=O)c1c[nH]c2ccc(-c3ccccc3)cc12
InChIKey: GYRBRRHLWKNHTH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.28, ALogP 3.62, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1
InChIKey: CPSWSEQASCNXHP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 143.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 568.61, ALogP 5.35, HBA 8, HBD 3, PSA 117.71, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZXOMKAQYGBLFKP-NKPWQZCCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.82, ALogP -2.63, HBA 11, HBD 8, PSA 277.16, QED 0.14
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(Cl)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: NUQNIAPGIBNTJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 569.07, ALogP 5.38, HBA 8, HBD 2, PSA 117.06, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1
InChIKey: NRYMUWOQWWUMKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 1562.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 487.52, ALogP 3.33, HBA 9, HBD 4, PSA 144.9, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(=O)C=CC3=O)cc1
InChIKey: VCSAUURVZLJYBV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.35, ALogP 2.7, HBA 5, HBD 0, PSA 77.51, QED 0.81
Compound (SMILES): CCOc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: AOMFMZJCWPMCKF-ORIPQNMZSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 518.4, ALogP 7.52, HBA 2, HBD 0, PSA 24.83, QED 0.26
Compound (SMILES): Cc1c(Cc2cccc3ccncc23)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: SHAQPZWDFDJDJY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 3.55, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SYGZMCOHVVTSNJ-VEPNZUSMSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 614.72, ALogP 5.94, HBA 6, HBD 3, PSA 126.07, QED 0.28
Compound (SMILES): O=C1NCc2c1cc(NCCCc1ccccc1)cc2-c1cc(O)cc(F)c1
InChIKey: QCTOWHCSWLLKJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 376.43, ALogP 4.49, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc2cccc(O)c2oc1=O
InChIKey: UCXIMYMSJFOLGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 725.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 241.22, ALogP 0.15, HBA 5, HBD 2, PSA 110.6, QED 0.69
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(-c4ccc(C(F)(F)F)cc4)c(=O)oc3c2)CCCC1
InChIKey: QYESJEQZUOHGIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 7.49, HBA 3, HBD 0, PSA 39.44, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OC(C)(C)O3)C1
InChIKey: JLMDPGAJDVTMTI-UJONTBEJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.53, ALogP 3.98, HBA 7, HBD 2, PSA 93.15, QED 0.74
Compound (SMILES): COc1cc(/C=C/c2nc(Nc3ccc(C(F)(F)F)cc3)c3sccc3n2)cc(OC)c1OC
InChIKey: OFBQZJRZRYFCLG-RUDMXATFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 487.5, ALogP 6.65, HBA 7, HBD 1, PSA 65.5, QED 0.31
Compound (SMILES): CN(C)CCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: VYIUAOASGQAROK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.96, ALogP 4.45, HBA 4, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4nccc5ccccc45)n3)cc1)CC2
InChIKey: HGBCEDUBEBOIDJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccccc2C(F)(F)F)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IHHXEFVOHDLOTC-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 526.51, ALogP 6.76, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)CC2
InChIKey: BCORXIGZWZRPBY-RPVHZNDHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.65, ALogP 7.29, HBA 3, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): COc1cccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: LKHCOIKMVXXYHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 2.11, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(NCCO)nc23)c1
InChIKey: PEXNBPKZTFJQCJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.13, HBA 7, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): CN1CCN(c2nc3ccccc3c3[nH]ccc23)CC1
InChIKey: NCMQWXCVAGKLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 266.35, ALogP 2.47, HBA 3, HBD 1, PSA 35.16, QED 0.73
Compound (SMILES): O=C(O)c1cccc(COc2cccc(-c3ccccc3)c2)c1
InChIKey: PUJPKNZAFHBXIP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(Br)c1
InChIKey: PDGBZTQXNAHBSP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.33, ALogP 4.68, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cccc(Cl)c3Cl)cc2c1
InChIKey: CEHNJSPZPOAYHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 334.2, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1ccn2CO
InChIKey: ZYIDGSHJRNQUOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.43, ALogP 3.67, HBA 9, HBD 2, PSA 132.67, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: LRRXDWPKULAMMR-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 444.49, ALogP 1.84, HBA 5, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(I)cc1
InChIKey: BXSXHHQKQNFGSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 754.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 571.4, ALogP 4.51, HBA 7, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): NC(=O)C1CN(Cc2cn(Cc3ccccc3)nn2)c2ccccc2O1
InChIKey: BXXHTABVSRLZHY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.39, ALogP 1.58, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): O=C(NCc1ccc(CN2CCC2)cc1)c1ccc2ncnn2c1
InChIKey: UBNSJIVPTQKVFC-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: LQLASCOWIMXGMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by addition of substrate and trypsin measured by flourescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.12, ALogP 5.58, HBA 9, HBD 5, PSA 162.41, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(C(F)(F)F)c1
InChIKey: PSUQCFHWDCIREZ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.73, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(NC1CCNCC1)c1coc2cc(-c3ccoc3)ccc12
InChIKey: SFHBHNRUFXCLQT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.35, ALogP 3.17, HBA 4, HBD 2, PSA 67.41, QED 0.78
Compound (SMILES): COc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1Cl
InChIKey: PFLWENDTYLYORX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.95, ALogP 2.54, HBA 11, HBD 2, PSA 123.83, QED 0.37
Compound (SMILES): O=C(NCc1ccc(O)cc1)Nc1cccc(F)c1
InChIKey: QPZKJZWQMASLSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.27, ALogP 2.85, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nncn3c2)cc1C
InChIKey: HSYSVRGINYUYKY-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 266.3, ALogP 2.6, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)s1
InChIKey: CSIAVORBNYKYNX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.98, ALogP 4.1, HBA 8, HBD 2, PSA 69.21, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)O)C1=O
InChIKey: YOIZCAGBRKIWPJ-DUUIKECUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1634.91
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-YESZJQIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCCCN3)n2)cn1
InChIKey: UWHFBMNGFXPMEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 993.4 nM (pChEMBL 6)
Descriptors: MW 377.37, ALogP 3.06, HBA 7, HBD 3, PSA 98.55, QED 0.74
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCC1CCCCC1
InChIKey: NEMZYNRTJIQMKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 717.39, ALogP 7.29, HBA 7, HBD 3, PSA 86.3, QED 0.13
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: LZKNHCZWDVCSMB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.6, ALogP 4.05, HBA 9, HBD 3, PSA 109.89, QED 0.38
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)[nH]c2c1
InChIKey: IMRYHNZYCSNCPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.42, ALogP 3.96, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2nccs2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: NTXZYDIPVAVKCS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 assessed as AMP release using Coenzyme A/ATP as co-substrates by AMP Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.49, ALogP 2.38, HBA 10, HBD 2, PSA 127.52, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3cc[nH]c3cn2)cnc1Cl)c1ccccc1
InChIKey: ZEYXMWSKHUBGJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: XLIZQJYGCAAKQB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.58, ALogP 3.8, HBA 9, HBD 3, PSA 109.89, QED 0.38
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: CTODXQXZPUBBET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 214.27, ALogP 2.31, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): N=C(N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: IUNZGXGVPQEGFJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.45, ALogP 4.38, HBA 4, HBD 2, PSA 88, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1csc2ccccc2c1=O
InChIKey: AEFUKUPDUDNBGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 315.78, ALogP 4.17, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccccc4)CC3)c(O)cc(O)c12
InChIKey: KPCSBOCTZXBEFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 444.49, ALogP 3.9, HBA 7, HBD 3, PSA 97.38, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(I)cc1)CC2
InChIKey: RQSWCCACWBNPPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.39, ALogP 4.49, HBA 4, HBD 2, PSA 61.8, QED 0.46
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3ccccc3)c(=O)oc2c1
InChIKey: AXQBNWVTRVBNDF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 408.5, ALogP 4.42, HBA 5, HBD 1, PSA 71.78, QED 0.56
Compound (SMILES): Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: XITONLBADOURBI-IAJYROFQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.42, ALogP 3.52, HBA 4, HBD 2, PSA 58.95, QED 0.62
Compound (SMILES): COc1ncc(C(N)=O)c2nc(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)[nH]c12
InChIKey: UTKCNNIKFDNJBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.57, ALogP 3.05, HBA 7, HBD 3, PSA 159.95, QED 0.29
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)NC(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: RNJHMOUMAAAICO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 599.84, ALogP 7.33, HBA 6, HBD 2, PSA 100.88, QED 0.1
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: CCJHXFSBXIZODM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity incubated for 30 mins in presence of spermidine/ATP by fluorescence based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.24, ALogP 5.02, HBA 5, HBD 3, PSA 115.39, QED 0.29
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2C(F)(F)F)C3)CC1
InChIKey: FCXQRWNSSFAJRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells incubated for 16 to 20 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.58, ALogP 3.11, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): CC(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: OAQVEXIOGHGMLG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 478.57, ALogP 3.01, HBA 7, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COCC(C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: NDVQNDFFVKWFSW-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 595.51, ALogP 5.98, HBA 5, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2cc(Cl)c3nc(-c4cc(C)cc5c(=O)n(C)cnc45)sc3c2)cc1
InChIKey: KMESDAGGLREPTE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 555.08, ALogP 4.84, HBA 8, HBD 1, PSA 103.18, QED 0.29
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(Cl)cccc2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: UKCVYIAQXRFYHK-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.12, ALogP 5.7, HBA 8, HBD 0, PSA 93.45, QED 0.27
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2Cl)cn1
InChIKey: KFLVVCARMXCDDZ-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.87, ALogP 4.58, HBA 6, HBD 1, PSA 93.54, QED 0.63
Compound (SMILES): CNC(=O)c1cc(C(=O)NC(C)C)cc(Cc2ccccc2)n1
InChIKey: VCBQXOBXQKBYIR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.38, ALogP 2.17, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: GDJNAASAKVZJNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2sc(N)nc2CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1
InChIKey: ROEVHONECZUVHP-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 532.34, ALogP 3.11, HBA 10, HBD 5, PSA 207.96, QED 0.2
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCOCCOCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: MAYLQRSOBRWIOJ-WVDAXIGBSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1280.17
Compound (SMILES): Cc1cc(-n2cccc2)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: GHBMKKROKAMLRD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.34, ALogP 4.2, HBA 3, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WWWWYLGWKNWDLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 539.45, ALogP 2.95, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): c1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: JMULJIQFSHBVOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 291.39, ALogP 4.81, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)c1nccs1
InChIKey: DICWHYNSYYFXSE-CQSZACIVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 346.84, ALogP 3.22, HBA 4, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): Nc1nc(-c2cccc(Br)c2)cn2c1nc1ccccc12
InChIKey: PNJNWZKAPLPXAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor on T-cells assessed as increase of IL-2 production preincubated for 1 hr followed by addition of T-cell activator CD3/CD28 and measured after 1 hr by plate reader method
Measurement: EC50 = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2Cl)CCP1(=O)O
InChIKey: MDZLUBDITWWUHN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.81, ALogP 2.38, HBA 4, HBD 3, PSA 103.86, QED 0.5
Compound (SMILES): CN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZYMDLHXPHHEHKX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 26.72 nM (pChEMBL 7.570000171661377)
Descriptors: MW 639.17, ALogP 6.33, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): CC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: IPJYOFKGSBZJSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: SOQJJFCWQHNVGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.85, ALogP 5.28, HBA 7, HBD 2, PSA 89.03, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCc3cn(Cc4cc(Cn5cc(CCCCNC(=O)[C@]67CCC(C)(C)C[C@H]6C6=CC[C@@H]8[C@@]9(C)CC[C@H](O)C(C)(C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)nn5)cc(Cn5cc(CCCCNC(=O)[C@]67CCC(C)(C)C[C@H]6C6=CC[C@@H]8[C@@]9(C)CC[C@H](O)C(C)(C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)nn5)c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: HOVIAYJKLJWDHV-BZMFWWFESA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to CM5 chip immobilized Influenza A virus (A/Michigan/45/2015) (H1N1)) hemagglutin assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1850.81
Compound (SMILES): O=C(O)CCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: BAANFZMNIGINLC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.78, ALogP 6.25, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(OC(C)C)cc3)o1)CC2
InChIKey: YXXIEAVHDKUOKV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 421.49, ALogP 4.95, HBA 5, HBD 0, PSA 61.14, QED 0.56
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)c(F)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: PHPGLXQSUTUEEE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.4, ALogP 4.17, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(NCCN1CCCC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: WRALITKOGWCXRQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.52, ALogP 4.14, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCOc1nn2c(c1S(=O)(=O)N1C[C@H](CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc31)CCCC2
InChIKey: OVVAVGGLUBGRAZ-POLXVDLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 604.1, ALogP 5.79, HBA 7, HBD 1, PSA 110.96, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ocnc5c4)cn23)cc1
InChIKey: CWKBVEGQIGFXHG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.42, ALogP 4.08, HBA 6, HBD 1, PSA 81.66, QED 0.48