lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1CN1CCc2c(cc(Cn3ccnc3C)cc2-c2cn(C)nc2C(F)(F)F)C1=O
InChIKey: AZNSVNKRAUMUJR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 494.52, ALogP 4.56, HBA 6, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)c2)cc1
InChIKey: ADACZQFMOTWXLI-HJEOPMBSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): COC(=O)[C@H](CCSC)CC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1
InChIKey: GTCODKTVUIEGHO-WOJBJXKFSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of HRAS (unknown origin) transfected in BALB/c nude mouse incubated for 3 days measured by immunoblot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.67, ALogP 3.82, HBA 7, HBD 3, PSA 81.42, QED 0.24
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(C#N)s1
InChIKey: YIRKPANMABMDIQ-KHUIQGCPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.72, ALogP 5.88, HBA 7, HBD 1, PSA 86.84, QED 0.45
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc12
InChIKey: ORXLENKYLYVGFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.44, ALogP 4.22, HBA 6, HBD 3, PSA 117.98, QED 0.39
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccccc1
InChIKey: BKKHWTATVIMJFQ-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.41, ALogP 4.96, HBA 4, HBD 2, PSA 82.35, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(N3Cc4ccccc4C3)nc(C(=O)NN)n2)cc1
InChIKey: CLEPJXWVVCJKDQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.41, ALogP 2.28, HBA 6, HBD 2, PSA 93.37, QED 0.42
Compound (SMILES): c1cc2nc3c(cc2cc1CCCN1CCCCC1)[nH]c1ccc(CCCN2CCCCC2)cc13
InChIKey: ZUZZUSCYXNBGTB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human A2780 cell extract by TRAP assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 468.69, ALogP 6.71, HBA 3, HBD 1, PSA 35.16, QED 0.31
Compound (SMILES): CN(C)Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: BRRGUPOHOWABRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 302.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.42, ALogP 2.61, HBA 6, HBD 3, PSA 111.99, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: PZHMEFBKSLGDIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 543.71, ALogP 3.12, HBA 10, HBD 3, PSA 115.32, QED 0.21
Compound (SMILES): N#C/N=C(/NCc1ccc([18F])cc1)Nc1cccc2ncccc12
InChIKey: OVPGVLATDPLSAG-AWDFDDCISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to human P2X7R assessed as inhibition constant
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 319.34, ALogP 3.41, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using fluorogenic substrate
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: HMTYOOYHLZDMOH-YDALLXLXSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1i subunit using (Ac-PAL)2R110 as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 361.03
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CCOC4)sc3cc2F)ccc1F
InChIKey: DPYHVZKHDHBBGE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.53, ALogP 6.42, HBA 7, HBD 2, PSA 98.78, QED 0.23
Compound (SMILES): CCCCN(CCc1c[nH]c2cc(OC(=O)N(C)C)ccc12)CCC1CCCCCC1
InChIKey: DNYFOFJVAKFTIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 427.63, ALogP 6.23, HBA 3, HBD 1, PSA 48.57, QED 0.46
Compound (SMILES): COc1cc2oc(CO)cc(=O)c2c(O)c1CCC(C)(C)O
InChIKey: DKBMUHRAGPPVOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.33, ALogP 1.7, HBA 6, HBD 3, PSA 100.13, QED 0.78
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(Cl)cc4)C[C@H]2CCC(=O)N13
InChIKey: ODUYWULJYRWPSN-YVWKXTFCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.9, ALogP 3.54, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HEHPEMPIIGZAPY-DNSZXJMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 483.57, ALogP 2.11, HBA 10, HBD 4, PSA 134.78, QED 0.38
Compound (SMILES): Cc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: FRBVYOSRVABBQS-BEFAXECRSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.64, ALogP 2.23, HBA 7, HBD 3, PSA 123.74, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4C(F)(F)F)s3)cc2)CC1
InChIKey: QVZIQCVGMKXLJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.5, ALogP 4.61, HBA 7, HBD 2, PSA 74.49, QED 0.41
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: ISCULVOOQTYXQY-MEDUHNTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.36, ALogP 3.39, HBA 4, HBD 1, PSA 69.02, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N(O)C1(CCOCC1)NC2=O
InChIKey: YMYHNYGECYDBFK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 512.49, ALogP 4.77, HBA 6, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: ZNFWUEMVXRQJAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.35, ALogP 1.73, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=[N+]([O-])/C=C/c1ccccc1Oc1ccccc1
InChIKey: YCCIFBDWORXQRM-ZHACJKMWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 241.25, ALogP 3.73, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc21
InChIKey: OFGXOCMHJNQKDT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 569.64, ALogP 5.18, HBA 8, HBD 1, PSA 89.05, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: MHRKXNQCUYRVJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.48, ALogP 2.06, HBA 6, HBD 2, PSA 103.45, QED 0.58
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1
InChIKey: DSIDRCLLZRECGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.42, ALogP 1.14, HBA 6, HBD 2, PSA 99.88, QED 0.71
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)NCCOCCOCCOCCO)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: QYFSMBFUQHZWJY-FTDVSRLBSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 957.16, ALogP 5.79, HBA 12, HBD 5, PSA 226.03, QED 0.05
Compound (SMILES): CN(C)CCNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: JZSWZFDZKGMKLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.55, ALogP 4.13, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CCc2nccs2)CC1
InChIKey: KELHHTCITLAVHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.52, ALogP 3.11, HBA 5, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): Cc1cc(O[C@H]2C[C@@H](Oc3ccc(C(=N)N)c(C)c3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)ccc1C(=N)N
InChIKey: VJPUEZJYHNDADA-FGYAAKKASA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.6, ALogP 0.56, HBA 6, HBD 10, PSA 242, QED 0.18
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: QYVKPWZUEPYJFV-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.38, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccccc2)cc1
InChIKey: SYFCAJKFSHIVTF-POMKPVMLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 820.09, ALogP 6.49, HBA 7, HBD 3, PSA 137.15, QED 0.1
Compound (SMILES): Clc1ccc(Cl)c(-n2ccc3ncccc32)c1
InChIKey: LNRFFTFFRKRTRN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 263.13, ALogP 4.33, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1c(F)cccc1Cl
InChIKey: CUSWAZZSVWPQLH-QGMBQPNBSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 119000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): N[C@H]1CO[C@H]2CC[C@@H](B(O)O)N2C1=O
InChIKey: KPESMECSPSOZCA-ZLUOBGJFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: YAXJFGYPFUEOCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 474.61, ALogP 3.41, HBA 9, HBD 4, PSA 120.87, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(N)=O
InChIKey: LLXHYIVLSLCRDB-FGYJWODXSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1368.7
Compound (SMILES): CCc1ccc2c3c(c(=O)n(CC)c2n1)C(C=C(C)C)CC(C)(CCO)O3
InChIKey: FRBYOQZQHATINN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.49, ALogP 3.95, HBA 5, HBD 1, PSA 64.35, QED 0.81
Compound (SMILES): N#Cc1ccc(-n2ccc(C(=O)Nc3ccc(F)nc3)n2)cc1C(F)(F)F
InChIKey: YXDVDEAOMDEJTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.29, ALogP 3.55, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-n3cnc(C4CC4)cc3=O)cc2)COC1
InChIKey: RLZREUDOSHKGMT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.43, ALogP 3.16, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: JVAFDYPYNFTNOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.54, ALogP 6.02, HBA 6, HBD 1, PSA 77.11, QED 0.29
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2cnnc2)c1Cl
InChIKey: LXDLZMONPCNWIZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1
InChIKey: PINLWZPGESFBGN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 343.36, ALogP 2.76, HBA 6, HBD 2, PSA 108.29, QED 0.89
Compound (SMILES): COc1cccc(C(=O)N(C)c2c(C)ccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: MWYZJAXNKVNHOZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.76, ALogP 6.61, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCC(=O)NO)c3)c2n1
InChIKey: XXBLBFPUOSWBDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 422.45, ALogP 2.77, HBA 9, HBD 3, PSA 141.32, QED 0.21
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1
InChIKey: JSFOGZGIBIQRPU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II-BCRP cells mediated pheophorbide A efflux by flow cytometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 450.42, ALogP 3.73, HBA 4, HBD 1, PSA 90.43, QED 0.57
Compound (SMILES): N#Cc1ccc(-n2ccc(C(=O)Nc3ccc(F)cn3)n2)cc1C(F)(F)F
InChIKey: DKDMWLGJKCJULT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.29, ALogP 3.55, HBA 5, HBD 1, PSA 83.6, QED 0.71
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cnn(C)c2)CC1
InChIKey: GSHIDCKRCXBVJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 463.53, ALogP 1.51, HBA 7, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3NC1C2=O)C(=O)NC(=O)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: UMVXQFGEAIVASF-NQKQSBNWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 4386.97
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(F)cc32)cc1N1CCNCC1
InChIKey: AHBSEBKNUZAPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.45, ALogP 2.44, HBA 6, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OASIGFOZMTYWOR-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 436.58, ALogP 2.57, HBA 7, HBD 4, PSA 102.41, QED 0.42
Compound (SMILES): COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc21.[Cl-]
InChIKey: KYVDZWHAOKTDLF-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 467.59, ALogP 5.06, HBA 4, HBD 1, PSA 47.5, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Br)c3)co2)cc1
InChIKey: OYSDICXGXOLSBP-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.23, ALogP 6.24, HBA 3, HBD 1, PSA 38.06, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: YYZFAWGXVMQIPZ-MDWZMJQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.48, ALogP 7.54, HBA 4, HBD 0, PSA 40.19, QED 0.26
Compound (SMILES): CCNS(=O)(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CABMIWJXGLNJDA-BZRPJOEJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 622.91, ALogP 6.16, HBA 5, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC.[Br-]
InChIKey: JYOKZRSSHWDBAN-BXTVWIJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE preincubated for 6 mins followed by substrate addition using acetylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: HRNJHPQOHAYYJI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 3.7, HBA 6, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@H](C1CC1)C(F)(F)CO2
InChIKey: NDXNRYJTYFEIAB-LJQANCHMSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.87, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.57
Compound (SMILES): CN1CCC(c2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)CC1
InChIKey: CDJPYPXTJBAGDN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.52, ALogP 2.95, HBA 6, HBD 2, PSA 78.32, QED 0.7
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: QBUZMLIQGYRDKR-LEWJYISDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.97, ALogP 5.32, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): CCCc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: SGCBBVKTBTZXBX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 597.74, ALogP 5.95, HBA 6, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1C(=O)O
InChIKey: IOZTZKZWKBPPMA-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 291.69, ALogP 3.48, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1
InChIKey: LEPBHAAYNPPRRA-XXBNENTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells assessed as reduction in ERK1/2 phosphorylation level
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: VCVOFEJTZMKBIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 581.66, ALogP 8.01, HBA 6, HBD 1, PSA 59.61, QED 0.18
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCO2
InChIKey: ULNHPTFPYSEATR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.41, ALogP 2.56, HBA 8, HBD 2, PSA 84.43, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(C)c4)nc32)c1
InChIKey: RAQWADYTCVHNNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 401.43, ALogP 2.44, HBA 8, HBD 2, PSA 106.73, QED 0.48
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3O)C2=O)cc(OC)c1
InChIKey: FOTQAEWSOCFZJP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 516.57, ALogP 4.08, HBA 7, HBD 2, PSA 92.71, QED 0.39
Compound (SMILES): CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: LOIMQHCDULVCMZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.62, ALogP 8.14, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1
InChIKey: ROEPZBMDDYZAQO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.44, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(OP(=O)([O-])OC1=Cc3ccccc3Sc3ccc(OC)cc31)=Cc1ccccc1S2.[Na+]
InChIKey: MWJGHLSQWAEUOQ-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 574.62, ALogP 8.46, HBA 7, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1
InChIKey: MJFLPRMTGXUIEP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.65, HBA 6, HBD 1, PSA 101.21, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CC(C)(C)O)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: WJSQLBBIUNNJAB-AGJHTDJMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 507.72, ALogP 4.7, HBA 5, HBD 2, PSA 65.04, QED 0.54
Compound (SMILES): Cc1ncccc1-c1cnc(NCC2Cc3cc(F)ccc3O2)c2nncn12
InChIKey: VTPYFHCXTNEVBS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.39, ALogP 3.05, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: VQFPMVKAMVDQNA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.6, ALogP 5.75, HBA 7, HBD 0, PSA 74.03, QED 0.26
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3ccccc3Cl)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIKey: IFTFHGFCTBHESE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as a substrate incubated for 15 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 566.1, ALogP 3.24, HBA 7, HBD 0, PSA 87.86, QED 0.42
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCCCO
InChIKey: IROGSYKGEJSSQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 335.52, ALogP 3.15, HBA 3, HBD 3, PSA 47.53, QED 0.55
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: HIJPUOORVPJTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6344 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.43, ALogP 4.84, HBA 5, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(C#N)=CC4CC4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIKey: CROGWWKTKKFIJR-NSOVKSMOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange measured by HTRF assay
Measurement: IC50 = 25.44 nM (pChEMBL 7.590000152587891)
Descriptors: MW 651.22, ALogP 5.11, HBA 9, HBD 0, PSA 112.62, QED 0.24
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-FCEWJHQRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1cc(Nc2nc(Oc3cccc4c3C(=O)CC4)c3cc[nH]c3n2)n(C(C)C)n1
InChIKey: CKAGSMAPQQLAPL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 205.73 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.46, ALogP 4.71, HBA 7, HBD 2, PSA 97.72, QED 0.5
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: ASMFMUHRWFDMHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.79, ALogP 5.77, HBA 4, HBD 3, PSA 89.27, QED 0.5
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OCCCC(=O)O)c(Br)c1
InChIKey: RZGVVBNUINXTEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.18, ALogP 5.99, HBA 4, HBD 1, PSA 76.74, QED 0.3
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(N(C)C)ccc2O)nn1)Cc1cccc(F)c1
InChIKey: OEFJBHGOFPCICQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 466.6, ALogP 5.52, HBA 6, HBD 1, PSA 61.72, QED 0.34
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VJXPAFUFNWABLT-QFIPXVFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 573.63, ALogP 3.26, HBA 8, HBD 5, PSA 154.67, QED 0.15
Compound (SMILES): N#C[C@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-HTRCEHHLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulator activity at GluA2-AMPA receptor (unknown origin) by FLIPR assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1cc(F)c(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC
InChIKey: YYMDDWPLXXFBDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.78, ALogP 3.93, HBA 8, HBD 0, PSA 88.09, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
InChIKey: JEVZWFCESIPYCW-BNCSLUSBSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17A1 incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 444.58, ALogP 4.28, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1CC1CCCCC1
InChIKey: LOEKHQVCKJALKH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.47, ALogP 4.64, HBA 3, HBD 1, PSA 58.22, QED 0.73
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XXSQTUAKUSHIBV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.67, ALogP 4.33, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: ZVWAWSPWVCDCIL-OMCISZLKSA-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-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.76, ALogP 2.47, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN(C)CCO)cc2)c1
InChIKey: FFXMVJCNFRPFAX-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.97, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(N)c5)ccc4=O)cc3c2)cn1
InChIKey: MHKFJBJXUFZGNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.49, ALogP 3.68, HBA 7, HBD 1, PSA 91.62, QED 0.44
Compound (SMILES): CCOC(=O)Nc1ccc2[nH]c(-c3ccc(OC)cc3)cc2c1
InChIKey: JCDSCEOIUDLLDC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 310.35, ALogP 4.41, HBA 3, HBD 2, PSA 63.35, QED 0.75
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])s4)ccc3o2)cc1
InChIKey: BVMCWSZIRUWEBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.42, ALogP 5.28, HBA 6, HBD 1, PSA 98.27, QED 0.37
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)CCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RBIXMXHAUANJLQ-DXQCBLCSSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 998.69, ALogP 10.11, HBA 11, HBD 4, PSA 175.7, QED 0.06
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)ccc2F)n1
InChIKey: DMYBQBANWFHYSM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.37, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: SWZQWGOUQCGYPO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 899.24, ALogP 10.49, HBA 10, HBD 3, PSA 133.72, QED 0.05