lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: YMYBOWCRZMSHSB-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.23, ALogP 2.01, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-GPMSIDNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(/F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-YHYXMXQVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): COc1cc([S+]([O-])C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: VKUXXZUPTVIQFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.3, ALogP 1.83, HBA 4, HBD 1, PSA 67.54, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIKey: OUYDSPGSSPQGLY-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.47, ALogP 3.1, HBA 6, HBD 2, PSA 88.83, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: BFBDXVJSGDPNSQ-OQCJWFJHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1864.17
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3c(c2)CCC(=O)N3)cnc1N
InChIKey: VENOPHBCRUOXRH-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCCNS(C)(=O)=O)cn2)c1C.Cl.Cl.Cl.Cl
InChIKey: UGKAVYVGLAAPJW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 659.81, ALogP 3.38, HBA 9, HBD 6, PSA 174.44, QED 0.1
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(-c4ccc(F)cc4)nc3n2)CC1
InChIKey: LAJPFNQVOFDSEC-LJQANCHMSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 509.59, ALogP 4.93, HBA 7, HBD 1, PSA 78.66, QED 0.36
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIKey: ZHXJFMVVLXSTTA-JAIQZWGSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 430.47, ALogP 3.38, HBA 5, HBD 4, PSA 111.38, QED 0.47
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)NCc4ccc(F)cc4)ccc(c23)C(=O)N1CCN1CCCC1
InChIKey: QCAUPWDXHWFNMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 481.55, ALogP 3.15, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccncc3C(C)C)CNC2)c(OC(F)F)n1
InChIKey: OBXBXRWDKQKPIL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.41, ALogP 2.99, HBA 5, HBD 2, PSA 76.14, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@H](C)CC)C(C)C(=O)O
InChIKey: ROYRTUCMFUGCNJ-HALPZTMQSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Inhibition of EGFP-tagged human AhR expressed in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1707.14
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccccn3)cn4C)ccn2n1
InChIKey: PLUXHRZQLBLZBO-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.56, ALogP 4.37, HBA 7, HBD 2, PSA 106.21, QED 0.37
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(C(F)(F)F)cc1CN3
InChIKey: QOVALCOLFUYSIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 531.63, ALogP 5.25, HBA 8, HBD 2, PSA 79.61, QED 0.48
Compound (SMILES): CCOc1cccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)c1
InChIKey: DVDKKXPBMKVKGA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 20290 nM (pChEMBL 4.690000057220459)
Descriptors: MW 494.65, ALogP 7.3, HBA 6, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3cccc(F)c3)c(NCc3ccc(F)cn3)nc21
InChIKey: FSZLRNUCEPUNJQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 424.46, ALogP 3.68, HBA 7, HBD 1, PSA 77.63, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(Br)cc4F)ncnc32)cc1
InChIKey: MBAUBZCZHMECKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.26, ALogP 3.64, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCCOC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: SKGSJBFKWDFHRW-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 699.55, ALogP 4.7, HBA 12, HBD 2, PSA 181.13, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PGBOOBJYMVRQHO-FCDAVOGYSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1707.95
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: IEXJRGOHPWOLJP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.56, ALogP 6.64, HBA 4, HBD 5, PSA 110.52, QED 0.2
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: RPAPQWOFQZCVSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.62, ALogP 7.05, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCN)CC2)cc1
InChIKey: PNGCWQINZYUBTM-BLEZFCBESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1136.65
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3cccc(F)c3)cn4C)ccn2n1
InChIKey: WPOMDFBNOALBRN-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1ccc2ncc(C#CC(C)(C)O)cc2c1
InChIKey: SPLFCFMZMMGMMZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 4.42, HBA 4, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): Cc1cc(=O)n(CC(=O)NCc2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIKey: WOBTVSFGDNOWAL-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 369.37, ALogP 2.81, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)ccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: AHNWLQUKQWSLQT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.66, ALogP 5.78, HBA 5, HBD 2, PSA 71.03, QED 0.29
Compound (SMILES): CCCCOc1ccc(/C=N/Nc2ccnc3ccc(Br)cc23)cc1
InChIKey: UEHRMODZKXOSNG-OEAKJJBVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.3, ALogP 5.62, HBA 4, HBD 1, PSA 46.51, QED 0.32
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccccc4)nc3)nc(-c3cccnc3)nc21
InChIKey: SVNPEEHTDUPXBZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.5, ALogP 4.66, HBA 8, HBD 2, PSA 93.44, QED 0.39
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)NCC(C)F
InChIKey: RAJGVYUBJQKOIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 310.19, ALogP 2.39, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIKey: WJEYDYBCCJUWBD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 23.45 nM (pChEMBL 7.630000114440918)
Descriptors: MW 365.43, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): COc1ccc(CCNc2ncc3c(n2)CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]24C)C3)cc1
InChIKey: XHSNDPMIRAVXFQ-OHHWHFSVSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 136.29 nM (pChEMBL 6.869999885559082)
Descriptors: MW 658.93, ALogP 6.43, HBA 7, HBD 3, PSA 107.81, QED 0.29
Compound (SMILES): C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCC3C4Cc5ccc(O)c6c5C3(CCN4C)[C@H]2O6)[C@@H](C)O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIKey: OFRGOMASAZORJP-CLWVLURGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]DPN from mouse KOR stably expressed in HEK293T cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1277.46
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1[S+]2[O-])c1c(-c2ccccc2)nc2ccccn12
InChIKey: IBFYLVSWWJMYCQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.51, ALogP 5.46, HBA 5, HBD 1, PSA 69.46, QED 0.3
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccccc3)cn2)CC1
InChIKey: RLQWIJUSMXXQBP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 410.48, ALogP 3.55, HBA 4, HBD 1, PSA 69.3, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2cc(Cl)cnc21
InChIKey: BWIJMUPUXMYUQJ-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.9, ALogP 3.44, HBA 7, HBD 2, PSA 102.2, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@@H](C)CO)nc(N2CCOCC2)c1
InChIKey: ZJSBEDPQVKPACA-OALUTQOASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.57, ALogP 4.46, HBA 6, HBD 2, PSA 87.16, QED 0.56
Compound (SMILES): Cn1cc(CNCc2ccc(O)cc2)c2cc(C(=O)NCCN3CCNCC3)ccc21
InChIKey: HEVNQGBTBQUXBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.55, ALogP 1.81, HBA 6, HBD 4, PSA 81.56, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GZWBWAHZYTUHBH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.44, ALogP 2.18, HBA 8, HBD 0, PSA 74.41, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)COCCCCNC(=O)c1cccc(Oc2ccc(C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)cn2)c1
InChIKey: CBTWWAGGGGNLGG-IKJNGIHHSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Binding affinity to 6-His tagged sortilin (unknown origin) assessed as equilibrium dissociation constant by MST analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 966.11, ALogP 6.25, HBA 15, HBD 3, PSA 246.06, QED 0.08
Compound (SMILES): CC(C)CCNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: QYCZGWZJIJRYBI-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 352.43, ALogP 4.75, HBA 3, HBD 2, PSA 59.59, QED 0.74
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCOC)c2n1
InChIKey: RVGSGTCZRXFSGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.97, ALogP 4.95, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): CN(C)C[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: NZNAXQBYXLSQHO-JBLDHEPKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of N-terminal hexa-histidine full-length human ARG1 extracted from Escherichia coli BL21 (DE3) Rosetta competent cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.15
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LPSBOHHRCFVOBF-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.44, ALogP 3, HBA 7, HBD 2, PSA 122.74, QED 0.48
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCCCCCC(=O)NO)c([N+](=O)[O-])c2)c(Oc2ccccc2)c1
InChIKey: LFOVYDNKQLKORL-LTGZKZEYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate pre-incubated for 30 mins measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 715.78, ALogP 6.33, HBA 10, HBD 5, PSA 206.07, QED 0.03
Compound (SMILES): Cc1cc(-c2cc3ccccc3o2)c2ncc(OC(F)F)nc2c1
InChIKey: YPRMQTNRIMVCKL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.3, ALogP 4.95, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): O=C(NOCc1coc(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: WLHWPJVXSTUVAA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 430.34, ALogP 4.27, HBA 7, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): Br.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3ccc(CN4CC[C@@H](C(=O)O)C4)c(C#N)c3o2)c1C
InChIKey: HZQVAVCVMDJMFN-GAQUOPITSA-N
Target: Programmed cell death protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1 by HTRF analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 693.81, ALogP 6.81, HBA 10, HBD 3, PSA 151.64, QED 0.15
Compound (SMILES): CC(C)(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1
InChIKey: UFKSXFTUEDJJKI-BELIEFIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Val-Ser-Gln-Asn-(beta-naphthylalanine)-Pro-Ile-Val as substrate preincubated with enzyme followed by substrate addition and measured after 60 mins by HPLC analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 548.68, ALogP 3.52, HBA 6, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): CP(C)(=O)c1cc(C(F)(F)F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: RTWFGLIBDDCVHW-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.5, ALogP 5.27, HBA 6, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: MTVITNOTDILGDD-NPJYZCEWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 19.98 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.14, ALogP 8.31, HBA 6, HBD 2, PSA 79.38, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: ABAXEYXHOZXZEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5081 nM (pChEMBL 5.289999961853027)
Descriptors: MW 428.54, ALogP 2.24, HBA 6, HBD 2, PSA 115.04, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cncc(C)n1
InChIKey: RCBQKZMZTXPMCO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 3.27, HBA 5, HBD 2, PSA 93.21, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: VNNDQHAPYSHQRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 539.57, ALogP 5.44, HBA 8, HBD 2, PSA 121.48, QED 0.19
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(C#N)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: RYAZJEIYSGUDQG-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:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.89, ALogP 4.19, HBA 8, HBD 1, PSA 111.23, QED 0.46
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: DTUZFABUECNHLW-HWIGTIQTSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 610.86, ALogP 6.96, HBA 6, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCC1)c1cn(C2CCCCC2)nn1
InChIKey: MXTQFBLDIGRFCF-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 306.18
Compound (SMILES): Cc1c(C(=O)N2CCC2)cnn1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIKey: ACMGZGZILMYAIP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length human PDE10A incubated for 1 hr by topcount Scintillation plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.43, ALogP 2.83, HBA 7, HBD 1, PSA 97.42, QED 0.57
Compound (SMILES): Cc1ccc2oc(-c3cn([C@H]4CC[C@@H](N)CC4)c4ncnc(N)c34)cc2c1
InChIKey: CUVPKJMJOAUYEQ-GASCZTMLSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 361.45, ALogP 4.18, HBA 6, HBD 2, PSA 95.89, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: CJVVXRNKGDZSSX-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 487.56, ALogP 2.08, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: PJLZTFVARNCYGK-CPKSEDGTSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 566.74, ALogP 5.2, HBA 6, HBD 4, PSA 124.96, QED 0.35
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)C[C@@H]3N=Cc4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: APNZIBCEMSPYLC-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 716.3, ALogP 5.98, HBA 13, HBD 2, PSA 146.42, QED 0.21
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3cnccc13)NC2(C)C
InChIKey: COUDVRLOJXWJOS-LZQZEXGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: NCEGDBCIMMJRGC-BJKOFHAPSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.02, ALogP 4.44, HBA 5, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCNS(C)(=O)=O)cn2)c1C
InChIKey: XQIFVUMHXJFZQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 645.79, ALogP 2.99, HBA 9, HBD 6, PSA 174.44, QED 0.11
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCCN)CN2C1=O
InChIKey: HOWXKXAJVJPQOI-IOUMIPPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1220.45
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: QRKLIKHAAAPQSJ-WOJBJXKFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 420.45, ALogP 2.61, HBA 6, HBD 0, PSA 84.22, QED 0.61
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1cccc(Cl)c1F
InChIKey: FMZRZFFJJZHENK-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.88, ALogP 4.6, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Sc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: YVWMSWQHNXCBGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.48, ALogP 3.51, HBA 6, HBD 1, PSA 81.06, QED 0.65
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4oc(=O)n(Cc5ccc6ncccc6c5)c4c3)cc21
InChIKey: AURYNASHQYWLNJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 422.44, ALogP 4.82, HBA 6, HBD 0, PSA 74.33, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IFYDLGWWJSLENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.89, ALogP 2.32, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: MSLURIRPJOPYTL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 520.38, ALogP 7.02, HBA 4, HBD 0, PSA 30.17, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3F)c(=O)oc2c1
InChIKey: MZFAQSYLCWEJNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 392.36, ALogP 1.84, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: NXVZNVMICNOVJM-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 513, ALogP 5.44, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)NC2
InChIKey: QPSLESQSXVIEDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(F)c1
InChIKey: HEIASUOPIMBEOJ-QRQLOZEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.56, ALogP 6.13, HBA 4, HBD 2, PSA 92.43, QED 0.45
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: IWLMYDRUZFJVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 427.5, ALogP 0.79, HBA 6, HBD 3, PSA 146.87, QED 0.54
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HGRSYBHBWCBNSH-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 450.44, ALogP 3.23, HBA 5, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): Cc1cc(C#N)ccc1N1C2CCC1CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C2
InChIKey: CQDXVJRJWMVUPL-BAWHURIHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.52, ALogP 3.8, HBA 6, HBD 2, PSA 103.39, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: IDUVTPRSPQDQSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 346.47, ALogP 5.79, HBA 3, HBD 1, PSA 48.14, QED 0.64
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: VWWHHDNDKJCDSN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 467.29
Compound (SMILES): Cc1cc(F)ccc1NC(=O)C[C@H](CC(=O)O)c1noc([C@H]2C[C@@H](CC(C)C)C2)c1C1CC1
InChIKey: NRQCPFZZYJOYLW-QRQLOZEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.56, ALogP 6.13, HBA 4, HBD 2, PSA 92.43, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(Cl)c4)CCCCC3)c2c1
InChIKey: SFACAEWPTRJVTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 234.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 468.99, ALogP 5.01, HBA 3, HBD 4, PSA 95.25, QED 0.39
Compound (SMILES): CCc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: OPBXCUWAHPDQBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.66, ALogP 7.53, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CNC(=O)C(C)(C)Oc2cccc(N3CCC[C@H](NC(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)C1
InChIKey: PPEKMIKATKFMDI-NYDCQLBNSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: XMLPCBKZIXENAI-PMERELPUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 557.65, ALogP 4.35, HBA 6, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIKey: MLEQTDCLDZZLLW-FPTDNZKUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 570.66, ALogP 5.34, HBA 8, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C2COC2)CC1
InChIKey: PPKLXBZGHVZKOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 723.96, ALogP 5.29, HBA 9, HBD 2, PSA 107.84, QED 0.23
Compound (SMILES): C=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]3(OO1)[C@@H]1[C@H]2OCCCCCC[C@@H](C)[C@H]2[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@](O)([C@H](O)[C@@]4(CO)O[C@@H]14)[C@@H]23
InChIKey: VZPCVEBNMUVOBM-HWZPKKNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 670.8, ALogP 3.53, HBA 11, HBD 3, PSA 153.51, QED 0.18
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: ITRINOPDXUGKID-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 393.49, ALogP 3.84, HBA 5, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SHYSXDCSVPDJHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 568.47, ALogP 2.98, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: XTHHBZOXAICYOC-AGNVZGTKSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1936.24
Compound (SMILES): CCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VCCPXHWAJYWQMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR (unknown origin) assessed as inhibition constant incubated for 60 mins by scintillation counting method
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 364.53, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CCCN(CCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: FXAWRXWNQAIVCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.51, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: ZFZJIPVEQXFDIS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.36, ALogP 4.21, HBA 4, HBD 2, PSA 83.81, QED 0.53