lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2)OC[C@H]1O.[Cl-]
InChIKey: KEYDOOGUOQSZAS-UORAQLIKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.45, ALogP -1.46, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)c1cc[n+](-c3ccccc3)cc1n2C
InChIKey: ZWUSTXCHVYMQTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 273.36, ALogP 3.92, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(F)c(F)c3)ncn2)c1
InChIKey: LETYUJZXUPYVOF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.8, ALogP 4.34, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: GLUNZERKIOUVHX-SFHAFHHTSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 incubated for 1 hr by absorbance based analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 912.93, ALogP -4.6, HBA 15, HBD 13, PSA 408.38, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: BDZJVRRTBORZMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as inhibition at 15 uM
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.91, ALogP 5.41, HBA 3, HBD 0, PSA 39.07, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: JGJFYPUJFYNZAC-DHZHZOJOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 2.62, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIKey: GFWDCEMUNCSYLF-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.47, ALogP 2.25, HBA 7, HBD 3, PSA 110.36, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1
InChIKey: KPWHEYIVHMXLBW-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.32, ALogP 4.79, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: KLWQRKNCYXQRGD-CYBMUJFWSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.38, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1O
InChIKey: NHMICDOYSFGBAB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.49, ALogP 5.24, HBA 6, HBD 3, PSA 109.78, QED 0.31
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCOCC2)c1
InChIKey: IGJFKRWDBQKNRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.45, ALogP 3.76, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CCS
InChIKey: GCXZPZAQMOQPHW-ZDUSSCGKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.37, ALogP 1.83, HBA 3, HBD 3, PSA 73.4, QED 0.76
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: STJRKOSFXQVXQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.62, ALogP 4.89, HBA 9, HBD 2, PSA 151.84, QED 0.22
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1O
InChIKey: KEJPJJPGLGFQNB-RGVLZGJSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 52890 nM (pChEMBL 4.28000020980835)
Descriptors: MW 335.37, ALogP 3.27, HBA 7, HBD 3, PSA 105.65, QED 0.62
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(CCC(=O)O)nn2)c1=O
InChIKey: FSWUNDXNKVPNDC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using (H-Gly-Pro-AMC as substrate
Measurement: IC50 = 12.45 nM (pChEMBL 7.909999847412109)
Descriptors: MW 415.45, ALogP -0.92, HBA 10, HBD 2, PSA 141.27, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC2=O)cc1
InChIKey: YCYVHVTWBCRXQL-DEQRPJDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1149.44
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@H]2C1
InChIKey: HLRZUCSGYSFJQJ-BFUOFWGJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 500.53, ALogP 4.14, HBA 7, HBD 2, PSA 96.61, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NMSJRWUGJMSTET-UHFFFAOYSA-L
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of rat TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.55, ALogP 5.1, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCCCC1)C2
InChIKey: ZRHUJXRVIMMHFG-ZDUSSCGKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 317.15
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)[C@@H](N)CCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: XKTOVOSOKVLXCF-BUAISAGTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.6, ALogP 4.1, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CC(C)C)cc2)cc1
InChIKey: ZDPSBKNKOCKWAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.64, ALogP 5.64, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CC(C)N1CCC(c2nc(-c3nn(C(C)C)c4ccccc34)no2)CC1
InChIKey: FXFLHCNFYIUXRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 353.47, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIKey: GZWXDDIEDPOAKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 448.32, ALogP 5.28, HBA 4, HBD 1, PSA 55.49, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: VQXNSSUIGHFNEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 636.59, ALogP 5.9, HBA 8, HBD 2, PSA 142.61, QED 0.2
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): COc1cc(Nc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ncc2Cl)cc(B(O)O)c1
InChIKey: RHRGACFCHDEOQP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 451.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 526.83
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: JVSBSVAMPFUOHV-XFHMXUHZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3cc(F)ccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: BYSFUFWKSHKBNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as inhibition at 15 uM
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.9, ALogP 5.55, HBA 3, HBD 0, PSA 39.07, QED 0.44
Compound (SMILES): CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4C[C@@]5(O)c6c(CC7OC7(C)C)cccc6N[C@@]5(O)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIKey: PYSWWYGVLWQSNR-QWIUXTLFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 637.81, ALogP 4.45, HBA 9, HBD 4, PSA 125.47, QED 0.28
Compound (SMILES): Oc1cccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccccc4)nnc32)c1
InChIKey: YIPDYOANFJWGEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: LCXZICIILKXCSS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 485.56, ALogP 4.9, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): O=C1NC(c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2ccccc12
InChIKey: PEYZIVLALWLEEG-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 407.27, ALogP 4.07, HBA 2, HBD 3, PSA 73.04, QED 0.46
Compound (SMILES): CCOC(=O)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIKey: AOTWCRSILVRYCS-GRYCIOLGSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 255.36, ALogP 2.97, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2)cc1OC
InChIKey: SMLVDZRMBJBUOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 350.38, ALogP 2.12, HBA 8, HBD 1, PSA 86.45, QED 0.76
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HJEKFRDOAYXXRU-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: QAMABQFUDMLHGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.62, ALogP 6.42, HBA 5, HBD 1, PSA 54.7, QED 0.21
Compound (SMILES): Cc1cs/c(=N\c2ccccc2)n1/N=C/c1ccc(O)c(O)c1O.Cl
InChIKey: FIOCVBYHNZCDSK-VTXICLMYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.39, ALogP 3.09, HBA 7, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccc(OC)c(OC)c2)c1C
InChIKey: JLJYZIRBDLYWKO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CCCCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: PBONJZGAWAMDRZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 271.39, ALogP 4.16, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): C=CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: KYVYJVRZPFRADU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.04, ALogP 3.76, HBA 5, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): O=C(O)c1c(CO)n(C(=O)c2ccccc2)c2ccccc12
InChIKey: DLSFPSBBLHNWHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.29, ALogP 2.52, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCc1cccc(NC(=O)c2cccc3cc(Oc4cc(N)ncn4)ccc23)c1
InChIKey: WSHDRXJANPJDRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.44, ALogP 4.82, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): CC(C)CCC/C=C\CCCCCCCC(=O)O
InChIKey: YRYADTKRRRPFOA-ALCCZGGFSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.41, ALogP 5.18, HBA 1, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: CDHNSYFOBQQCHE-GBXCTRARSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 681.79, ALogP -5.06, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIKey: YLBJTUDFZJHTNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 30 secs by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.42, ALogP 3.22, HBA 7, HBD 0, PSA 91.15, QED 0.55
Compound (SMILES): CCCCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: CRSQWGHKDUTJQU-KVAKACLVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.51, ALogP 4.66, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CC1C(=O)N(C)CCN1c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: OJGOVIODTPNPDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.36, ALogP 0.42, HBA 7, HBD 1, PSA 95.83, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncnc2cc(OC)c(OCCN3CCOCC3)cc12
InChIKey: NEWANAUWTDNRAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.51, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1ccccc1.[Na+].[Na+]
InChIKey: MIWQBRZSGKYKER-YHPRVSEPSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.62, ALogP 4.86, HBA 6, HBD 4, PSA 166.94, QED 0.17
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: NWACIBVYYUDVDY-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.41, ALogP 2.79, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): CC[C@@H]1CC[C@H]2C(CC)(CC)[C@H](O)CC[C@]2(CC)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIKey: BXMXFOOOULMEBF-DOLQFUNRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of wild type Staphylococcus aureus DHFR
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 442.6, ALogP 5.53, HBA 5, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SNHBRHBMEDWDNF-XIVIVISLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 671.88, ALogP 5.57, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NMVWLEUONAKGCD-QRMHULIRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human P2Y1R in human 1321N1 cells
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 561.17, ALogP 1.01, HBA 9, HBD 5, PSA 189.15, QED 0.18
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: OFNZEWQMINRXML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.45, ALogP 4.25, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): O=C1NCCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C(=O)NCc1ccccc1
InChIKey: WJBZDMXLXHXOQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 532.47, ALogP 2.54, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc([C@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-HNNXBMFYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: MIGMVNLEEQGLLP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 518.67, ALogP 3.17, HBA 7, HBD 2, PSA 102.18, QED 0.23
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: HKJPSKQLHUWRSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 643.88, ALogP 5.82, HBA 8, HBD 0, PSA 78.22, QED 0.19
Compound (SMILES): CC(C)Nc1nc(Nc2cnn(C)c2)nc2ccc(CC#N)nc12
InChIKey: GYWUHMFTMUREBX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.38, ALogP 2.39, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CS(C)(=O)=O
InChIKey: JESLMFCDDXPVAC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 579.72, ALogP 3.69, HBA 9, HBD 1, PSA 137.48, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIKey: OBCPHEXAYKLYSQ-LFBFJMOVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.73, ALogP 1.72, HBA 7, HBD 5, PSA 171.8, QED 0.18
Compound (SMILES): Nc1nn(-c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
InChIKey: MMIMAXKGHVXZFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.4, ALogP 1.99, HBA 11, HBD 3, PSA 205.07, QED 0.26
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2cc(C)ccc2CNC(=N)NC1=O
InChIKey: SQAMSQGRJRHPLL-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 578.76, ALogP 4.35, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HNRCOVCQYPHDKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes assessed as inhibition constant by Wallac 1450 MicroBeta liquid scintillation counter
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 622.77, ALogP 7.61, HBA 10, HBD 2, PSA 144.89, QED 0.09
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)cn1)c1ccccc1
InChIKey: RLUNHPSPMZRKOH-JTQLQIEISA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 241.29, ALogP 2.35, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: DLFGZBZOIOZRSV-FLJXZVEISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.54, ALogP 3.32, HBA 4, HBD 3, PSA 101.29, QED 0.57
Compound (SMILES): O=C1Cc2cccc(c2)OCCCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: UOAOWZYSRRUZJX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 586.72, ALogP 5.2, HBA 9, HBD 2, PSA 128.22, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)OCOCCN
InChIKey: ZJVRHASSEXXRAS-GOTSBHOMSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Binding affinity to human HGPRT assessed as inhibition of constant
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.55, ALogP 2.57, HBA 8, HBD 3, PSA 138.21, QED 0.12
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-LVWDTYCVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC1(CCCCC1)C2)C(=O)Nc1ccccc1
InChIKey: MOJDKLYHBYTXMG-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 449.6, ALogP 5.33, HBA 3, HBD 3, PSA 91.06, QED 0.53
Compound (SMILES): Cc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: CSGVPSREBBDGTO-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.91, ALogP 4.47, HBA 6, HBD 1, PSA 99.3, QED 0.5
Compound (SMILES): CC[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: HCKWZGBREFFBGT-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 528, ALogP 5.58, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc4ccccc4cc3c2n1Cc1ccccc1
InChIKey: ZQLRCTMJGXJPGG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.5, ALogP 5.71, HBA 4, HBD 1, PSA 56.73, QED 0.4
Compound (SMILES): CC1=CCCC2C1(C)CCC(C)C2(C)CC/C(=C\C(=O)O)CO
InChIKey: RHULDSMZUNDRJY-FOWTUZBSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based ELISA
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 320.47, ALogP 4.57, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC(C)C)c1
InChIKey: LUNDZCGIYOLYFY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 648.81, ALogP 4.46, HBA 11, HBD 1, PSA 134.27, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2CCC3)CC1
InChIKey: TYVRECAWEAQFCJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.52, ALogP 2.84, HBA 5, HBD 0, PSA 52.57, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: OPUHGDZPGJDUJN-QXNWPYRLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.6, ALogP 7.21, HBA 3, HBD 1, PSA 62.55, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CC3CCC3)cc2)cc1
InChIKey: ZNPUXODKZRBDMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.65, ALogP 5.79, HBA 5, HBD 1, PSA 81.06, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2cc(C(=O)Nc3cccc(N4CCN(C)CC4)c3)c3cn[nH]c3c2)c1Cl
InChIKey: LQYKWLJKSDBAFM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1 using Poly (Glu, Tyr)4:1 as substrate incubated for 90 mins in presence of ATP by ELISA based spectrophotometer assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.45, ALogP 5.56, HBA 6, HBD 2, PSA 82.72, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3OC)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MDKNTRRZFBXJSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 2674.9 nM (pChEMBL 5.570000171661377)
Descriptors: MW 495.56, ALogP 3.35, HBA 7, HBD 1, PSA 120.52, QED 0.54
Compound (SMILES): CC(C)(Nc1ccc(C(N)=O)cn1)c1ccccc1
InChIKey: ZCSBQOSMHPPSIB-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(N/N=C(\C)C2Cc3ccccc3OC2=O)nc1C
InChIKey: MVOMBBZOFAYXDV-KEBDBYFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo luminescent Kinase Assay
Measurement: IC50 = 1.693 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.43, ALogP 3.19, HBA 8, HBD 1, PSA 89.88, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: HBHOBCZCVGHUSQ-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.66, ALogP 5.48, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): Cc1cccc(C#C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1
InChIKey: KMLJPDFUCJLGSG-WEDITUDFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.48, ALogP -2.69, HBA 11, HBD 6, PSA 189.49, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2c(NC3CCN(CCc4ccc(-c5nc(C(F)(F)F)no5)cc4)CC3)nc3ccccc32)cc1
InChIKey: IEBIXUBMFQLEHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 571.61, ALogP 6.14, HBA 8, HBD 1, PSA 95.8, QED 0.24
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45C(=O)CCC[C@]35C)C1CCC2=O
InChIKey: HZWLHICSTRECTH-GYXIVQSKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 12502.59 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.41, ALogP 3.3, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): O=C(O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: GKPVILBHQFYCSU-IZJRFANQSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.24, ALogP -1.93, HBA 6, HBD 6, PSA 151.33, QED 0.37
Compound (SMILES): Oc1c(Br)cc(-c2ncc(-c3ccccc3)s2)c(Br)c1O
InChIKey: SYRHZCBIAKSOPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.12, ALogP 5.41, HBA 4, HBD 2, PSA 53.35, QED 0.54
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CCC(N)CC2)n1
InChIKey: JZGNXPVLEVFLKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 493.52, ALogP 3.5, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: RJLLYBLMSBFMNO-WGGGBPLMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dacyl-KTSAVLQSGFRKME-Edans fluorogenic peptide as substrate pre-incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 54.64 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.51, ALogP 0.99, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): NCc1cccc(-n2nc(C(N)=O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: UMNCVWUVWBVXCX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.59, ALogP 3.91, HBA 6, HBD 4, PSA 128.06, QED 0.26
Compound (SMILES): COc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)cc1
InChIKey: JWFDNNSXXQOFFL-RDVZLZRSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4875.28 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.6, ALogP 5.53, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc4[nH]ncc4c3)n1)C2
InChIKey: SWHUIIODYNUMNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.41, ALogP 3.63, HBA 6, HBD 2, PSA 78.96, QED 0.58
Compound (SMILES): CN1CCN(CCOC(=O)c2ccc3ccccc3c2)CC1
InChIKey: XANINQRTAHTGQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 298.39, ALogP 2.24, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](c2ccccc2)C3)cc1
InChIKey: SLDXZVWJYOLUMX-REPLKXPHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 428.51, ALogP 2.6, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
InChIKey: JMRVCASGJDEETF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.41, ALogP 1.33, HBA 10, HBD 2, PSA 132.61, QED 0.42
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCCSC(=S)N3C(C)CCCC3C)ccc12
InChIKey: JLHNPMPZJUKIDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.03, ALogP 5.8, HBA 5, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: PKUGNOQUKOKJNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.57, ALogP 8.59, HBA 5, HBD 0, PSA 33.2, QED 0.22
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: QENHFZIYVBWLRO-NZQKXSOJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.38, ALogP 4.42, HBA 2, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): CS[C@@]1(C)C(=O)N2[C@H]3N(c4ccc5oc6cc(=O)c(N)c(C(=O)O)c-6nc5c4C(=O)O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C
InChIKey: JAFMWNYBHBAYHM-IXHQRXDZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 792.85, ALogP 4.33, HBA 12, HBD 5, PSA 223.6, QED 0.12
Compound (SMILES): COc1cccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR1 stably transfected in Flp-In-CHO cells assessed as increase in intracellular calcium mobilization incubated for 1 hr by Fluo-4 AM dye based fluorescence plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66