lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccccc2C(=O)O)c1
InChIKey: UGSOZRCXZPXJSU-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.31, ALogP 3.05, HBA 4, HBD 3, PSA 96.89, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccncc5)cnc4s3)cc2)CC1
InChIKey: WZILQEFHQBNHBB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 210.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.5, ALogP 2.91, HBA 7, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1F
InChIKey: VFCWXMJIAIXSKI-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.49, ALogP 2.78, HBA 7, HBD 3, PSA 110.36, QED 0.52
Compound (SMILES): CCCNNC(=O)c1ccc(Br)cc1
InChIKey: OTHBGAGRQLSYFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 257.13, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccsc2)s1
InChIKey: ZEOSGALIDBHEIF-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.52, ALogP 3.56, HBA 9, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: WAKYQCZTNZVKEV-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 647.49, ALogP 5.64, HBA 8, HBD 2, PSA 142.61, QED 0.2
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OUWQFNHQQZCXTJ-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccc(F)cc2)c1-c1ccccc1
InChIKey: YFJJXMUPSYGLFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.39, ALogP 4.74, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CCc1cccc(C)c1NC(=O)CNC(=N)NC(=O)NC.O=C(O)C(F)(F)F
InChIKey: AFPLUYNQOOAOTQ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.36, ALogP 0.95, HBA 3, HBD 5, PSA 106.11, QED 0.42
Compound (SMILES): CC1(C)CCc2c(ccc3c2O/C(=C\c2ccc(O)c(O)c2)C3=O)O1
InChIKey: ORMFMWBPYIBUFD-YVLHZVERSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.36, ALogP 3.82, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): COC1c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2CC1(C)C
InChIKey: RDOBMAJQUIWFQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.91, ALogP 5.83, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1
InChIKey: JNTJTCXFIXNXDV-VIFPVBQESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Affinity On-target Cellular interaction: (Inhibition of [3H]cAMP cleavage, scintillation proximity assay, sf9 cells) EUB0002510a PDE3A
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.29, ALogP 4.34, HBA 3, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@H]2C)c1
InChIKey: HUAKZZAZJGNQFD-OAHLLOKOSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIKey: VMFIISLXRCBSPO-VIEXPPAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 746.92, ALogP 4.28, HBA 10, HBD 4, PSA 181.83, QED 0.21
Compound (SMILES): N#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccccc1
InChIKey: JUQSDLWOYKZYCB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 395.47, ALogP 3.99, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43CBr)[C@@H]1CCC2=O
InChIKey: JZXRUJLERMOFFY-BGJMDTOESA-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 = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.28, ALogP 4.01, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC
InChIKey: MYTWFJKBZGMYCS-WIYYLYMNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using cGMP as substrate
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 476.58, ALogP 3.82, HBA 7, HBD 2, PSA 101.74, QED 0.36
Compound (SMILES): CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OCCC
InChIKey: FDLNDGAESFAFSN-VHXCQGPPSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecB
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.65, ALogP -0.43, HBA 11, HBD 6, PSA 176.4, QED 0.14
Compound (SMILES): O=C(CCCN1CCN(C(=O)Nc2cccc3ncccc23)CC1)NO
InChIKey: HPHIIHYDOYADFD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 357.41, ALogP 1.67, HBA 5, HBD 3, PSA 97.8, QED 0.56
Compound (SMILES): Nc1nc2ccccc2c2sc(CCCC(F)(F)F)nc12
InChIKey: QOWMCPSFUNODQZ-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.33, ALogP 4.31, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccnc2ccccc12
InChIKey: FIHXAIFDJPVFAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6xHis-tagged human PTP1B catalytic domain using pNPP as substrate by fluorescence based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 198.22, ALogP 2.36, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CCCC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: PKIJAGLGZKVKAT-JELDOXETSA-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 = 5794.29 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CN1CCN(CCCCn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
InChIKey: XEEWQXPSQVCRCB-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 390.36, ALogP 5.13, HBA 3, HBD 0, PSA 11.41, QED 0.56
Compound (SMILES): COc1cccc(Cl)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: NSDKJCJJUNVVFK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.91, ALogP 4.34, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIKey: AQQLJWZXYWXYOS-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 502.49, ALogP -0.76, HBA 13, HBD 5, PSA 229.01, QED 0.17
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2cc(Cl)ccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: PBVYZLRXIFZSNZ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 599.18, ALogP 4.7, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): CC(C)[C@H](N)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GVIQEGYNUHPVFH-FQEVSTJZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 417.34, ALogP 4.45, HBA 4, HBD 2, PSA 72.94, QED 0.62
Compound (SMILES): CCCCC[C@H](O)/C=C/C1C(O)=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: CYBBNCRTVJBPOH-SHTNYKQASA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Inhibition of Gal4-fused Nurr1 in mouse MN9D cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.47, ALogP 4.17, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIKey: RAHVQCWSYCPVSV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 527.7, ALogP 2.87, HBA 9, HBD 3, PSA 125.28, QED 0.34
Compound (SMILES): Fc1ccc2nc(C3CC3)n(-c3cnnc(Nc4ccc(C(F)(F)F)cc4)n3)c2c1
InChIKey: JVQVYVDGJGECEY-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.37, ALogP 4.99, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: BEUSBEULNQCSJT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.54, ALogP 2.56, HBA 8, HBD 1, PSA 97.66, QED 0.42
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1Cl
InChIKey: TUKAAZZBNDWISD-UHFFFAOYSA-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.98, ALogP 5.06, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)cc1
InChIKey: OLYVYNZHEMZTMO-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 573.66, ALogP 5.08, HBA 8, HBD 3, PSA 113.41, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIKey: JBHPLHATEXGMQR-ZTKYIJSPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1042.15
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: QKXAMYHLNVXQGM-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 408.54, ALogP 5.25, HBA 5, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): N#C/C(C(=O)C1CCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: IVHXZEHQUUPOSL-LCYFTJDESA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.26, ALogP 2.17, HBA 7, HBD 3, PSA 144.69, QED 0.19
Compound (SMILES): O=C(O)CCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(F)cc2)C3=O)cc1
InChIKey: SLTWTEGWMSGEOH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.51, ALogP 4.44, HBA 5, HBD 2, PSA 113.01, QED 0.29
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: ZCNULYRSWVMPIQ-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 384.44, ALogP 1.54, HBA 5, HBD 2, PSA 99.25, QED 0.66
Compound (SMILES): CCCCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LIMZFFWUDMSNGN-PTRTWWQBSA-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 = 1840.77 nM (pChEMBL 5.739999771118164)
Descriptors: MW 340.51, ALogP 5.42, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCC2CCN(C)CC2)cc1F
InChIKey: VYTUBQJVRAPWTP-DEOSSOPVSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 529.7, ALogP 4.27, HBA 8, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(o1)CCNC2
InChIKey: FRTGPJWLXXGOGX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 290.37, ALogP 3.96, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: PVYCPDIBTFEUMB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 473.39, ALogP 3.97, HBA 8, HBD 1, PSA 101.91, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2Cl)OC[C@H]1O.[Cl-]
InChIKey: YTSCQHHSMLHVHU-IZZWIDMSSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): OCCn1cnc2c(-c3cn[nH]c3)nc(N3CCOCC3)nc21
InChIKey: HSIXUGGGPHCYJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 315.34, ALogP 0.05, HBA 8, HBD 2, PSA 104.98, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BXCFLJSGGFZCJE-CVGGUDLKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1660.88
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)c([N+](=O)[O-])c1
InChIKey: FWVJADLNFOKENV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 4261.9 nM (pChEMBL 5.369999885559082)
Descriptors: MW 496.34, ALogP 3.01, HBA 7, HBD 1, PSA 132.84, QED 0.51
Compound (SMILES): CCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MIPIKLUYFYQJPM-GHJNHPKNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 835.02, ALogP 4.61, HBA 6, HBD 4, PSA 157.02, QED 0.15
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@]12C(=O)O[C@]3(C)O[C@]4(C)OC(=O)C(=C[C@H]1CCCCCCCCCCCC)[C@@H]4[C@@H]32
InChIKey: ZAFZFHLQBNISDI-VUOKYHFVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 598.91, ALogP 10.52, HBA 5, HBD 0, PSA 61.83, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)cc1
InChIKey: QABDDUUDPMRFGG-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by FRET-based assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 506.62, ALogP 2.3, HBA 6, HBD 3, PSA 133.24, QED 0.36
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(Cl)cc1O
InChIKey: ZPMRUKBQXRUFHV-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion preincubated for 20 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 333.82, ALogP 2.71, HBA 6, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
InChIKey: XITZPKRBIJKKSJ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.57, ALogP 3.18, HBA 8, HBD 4, PSA 147.4, QED 0.28
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: HVEQCNSUZQPKAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.92, ALogP 4.34, HBA 5, HBD 2, PSA 101.05, QED 0.54
Compound (SMILES): Cc1ncc(Cn2cc(CCCC(=O)NO)nn2)c(N)n1
InChIKey: SGKXAMPUJQBSJV-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as DCPIP reduction preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP -0.16, HBA 8, HBD 3, PSA 131.84, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1c(=O)n(Cc1cccnc1)c1ccccc12
InChIKey: BFKIZTLCAFUHPD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 348.36, ALogP 2.27, HBA 7, HBD 0, PSA 78.49, QED 0.53
Compound (SMILES): O=c1ccn(Cc2cccc(Br)c2)cc1C(O)c1c(Cl)cccc1Cl
InChIKey: XLVAONCZDYSKEC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.14, ALogP 5.05, HBA 3, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): CCc1ncnn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: OEUYNVUMDKOUFP-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.49, ALogP 3.53, HBA 9, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): CCCC(=O)Nc1nc2ccccc2c2sc(CCC)nc12
InChIKey: NCMHCQNNPCJRNF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 313.43, ALogP 4.54, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NQSNGPBHIPKMKT-LEEWRXQBSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by ELISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1562.7
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccc([N+](=O)[O-])cc4)cc3)sc2c1
InChIKey: GUDXECRXKMKGOA-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 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 439.52, ALogP 5.12, HBA 6, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): O=C(CNc1cc(F)cc(Cl)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: NSNUNKOYFBJEEN-UGSOOPFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.9, ALogP 3.29, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IJJJTAZQYVCQBF-ICCDWZQGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 859.01 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.94, ALogP 5.26, HBA 3, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)NCCCCCCCCCC)OC(=O)NCCCCCCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O
InChIKey: UYBLIGCVWDNMQI-URZIEALYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1039.45
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: OSRRKBDEYDGPAQ-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 512.97, ALogP 4.89, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCN(C)CC1)Cc1cccc(C(=O)OC)c1
InChIKey: URCYLAFWKSCNQJ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 585.8, ALogP 4.83, HBA 9, HBD 1, PSA 92.75, QED 0.21
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)c(C1CC1)cn2-c1ccnc(N)n1
InChIKey: DDAOLZQAFAFGCG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 333.4, ALogP 2.4, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](Oc5ccccc5)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: RJDFZNGVFGYXBP-QDPGVEIFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 534.63, ALogP 5.77, HBA 6, HBD 1, PSA 71.47, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCC3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WCMWQLXHZKEHAD-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 566.63, ALogP 4.04, HBA 8, HBD 2, PSA 139.31, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: IQIVYGRDCFSXIM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.95, ALogP 3.78, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2cc3oc(-c4cccc(Cl)c4)cc3cc12
InChIKey: NPIPNWVXYISVFC-PNQUVVCRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 482.85, ALogP 7.32, HBA 5, HBD 1, PSA 67.74, QED 0.22
Compound (SMILES): COc1ccc(NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MODXTBIKOSPADE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 310.44, ALogP 4.02, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3OC)nn2)cc1
InChIKey: IIRAMYMMHIQNDK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 605.66, ALogP 5.11, HBA 10, HBD 3, PSA 131.87, QED 0.19
Compound (SMILES): Cc1c(C(=O)NC(CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: OWORSODZTADOQX-UHFFFAOYSA-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 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.55, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.59
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)cc1)C(=O)O)C(=O)O
InChIKey: LOAUEQXNPBGENX-HEVIKAOCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 972.02, ALogP -1.32, HBA 14, HBD 11, PSA 365.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: DGMSIQHNAGHRGU-KAYWLYCHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 686.85, ALogP 3.57, HBA 11, HBD 4, PSA 192.94, QED 0.05
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCCC(C)(C)O)ccn1
InChIKey: FJPQYUIIAITBKJ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.45, ALogP 2.86, HBA 6, HBD 3, PSA 113.44, QED 0.64
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCOCC1
InChIKey: STJGQFRCYRHPOW-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 586.74, ALogP 4.44, HBA 9, HBD 1, PSA 115.81, QED 0.24
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1Cc1ccccc1Cn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: JJTLZAWQFDWBSV-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 738.76, ALogP 4.9, HBA 12, HBD 2, PSA 196.98, QED 0.18
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C[C@](/C=C/c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1
InChIKey: RXMXDRLLWCMZGK-NOVDBHPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 298 residues) expressed in Escherichia coli using FDP as substrate by microplate reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.58, ALogP 6.97, HBA 6, HBD 2, PSA 101.13, QED 0.19
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(C)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: FVLUQPPCSMAAES-GUPKEBGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 706.69, ALogP 7.17, HBA 8, HBD 3, PSA 127.81, QED 0.1
Compound (SMILES): N#Cc1ccc(Cc2nnc(NC(=O)[C@H](NC(=O)C3(C(F)(F)F)CCCCC3)C3CCCC3)s2)cc1
InChIKey: FFGMCCLKFCHPBK-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.59, ALogP 5.13, HBA 6, HBD 2, PSA 107.77, QED 0.53
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: XKFMPILHYHITMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.47, ALogP 4.42, HBA 5, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
InChIKey: HMSHLVPRXHVLCN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 683.78, ALogP 5.15, HBA 10, HBD 3, PSA 145.86, QED 0.2
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4C(=O)[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: XULDEWBYHYQPBA-RYMMJHGPSA-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 = 3899.42 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.45, ALogP 2.93, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: SNQHIOZVZHTROC-MIRJVGOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 508.58, ALogP 1.96, HBA 10, HBD 3, PSA 131.86, QED 0.21
Compound (SMILES): C[C@]12C=C(O)C(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: TYCZQWCDCNDHJL-RUVCREKUSA-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 = 5597.58 nM (pChEMBL 5.25)
Descriptors: MW 314.38, ALogP 2.93, HBA 4, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: XZPVJOHSMQBKNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: cAMP Assay : Four days prior to the assay, 5,000 Chinese hamster ovary cells (CHO-K1, ATCC #CCL-61) stably expressing the human SSTR2 are plated in each well of a 96-well tissue culture-treated plate in Ham's F12 growth media (ThermoFisher #10-080-CM) supplemented with 10% donor bovine serum (Gemini Bio-Products #100-506), 100 U/mL penicillin; 100 ug/mL streptomycin; 2 mM L-glutamine (Gemini Bio-Products #400-110) and 0.2 mg/mL hygromycin B (GoldBio #31282-04-9). The cells are cultured at 37° C., 5% CO2 and 95% humidity. On the day of the assay, the media is aspirated and the cells are treated with 50 μL of 1.6 μM NKH477 (Sigma #N3290) plus various dilutions of compounds of the invention in assay buffer [1× Hank's Balanced Salt Solution (ThermoFisher #SH3058802), 0.5 mM HEPES pH 7.4, 0.1% bovine serum albumin, 0.2 mM 3-Isobutyl-1-methylxanthine (IBMX, VWR #200002-790)]. The cells are incubated for 20 minutes at 37° C. (the final concentration of the compounds of the invention are typically 0-10,000 nM). The cells are treated with 50 μL of lysis buffer (HRTF cAMP kit, Cisbio). The lysate is transferred to 384-well plates and cAMP detection and visualization antibodies are added and incubated for 1-24 hours at room temperature. The time-resolved fluorescent signal is read with a Tecan M1000Pro multiplate reader. The intracellular cAMP concentrations are calculated by regression to a standard curve and are plotted vs. the concentration of the compounds of the invention and the EC50 of the compounds are calculated using standard methods. All data manipulations are in GraphPad Prism v6.
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): Cc1c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)ccc2oc(C(=O)O)cc12
InChIKey: ALEMAFZREQJXLP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in African green monkey CV-1 cells assessed as receptor transactivation
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.35, ALogP 4.26, HBA 5, HBD 1, PSA 91.06, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-HPRDVNIFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc3c(cc2n1)OC[C@H]1COCCN31
InChIKey: MKVZEYRATUAOJA-SJKOYZFVSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.47, ALogP 4.31, HBA 7, HBD 2, PSA 85.53, QED 0.56
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc12
InChIKey: ZIQUILNLPRCFRB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Antagonist activity at human recombinant LRH-1 LBD (91 to 541 residues)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 704.89, ALogP 8.17, HBA 9, HBD 2, PSA 99.54, QED 0.12
Compound (SMILES): CCOC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: CYSPXPCRBLCXIN-CPSBXNMUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 749.89 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.45, ALogP 4.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(C)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: HDWXPLNPCYWTSK-FJSCPDHXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 627.79, ALogP 6.41, HBA 8, HBD 3, PSA 127.81, QED 0.12
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: VWNWBLDNICXZBM-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.46, ALogP 2.6, HBA 5, HBD 2, PSA 94.94, QED 0.71
Compound (SMILES): [2H]C1(F)CN2CCC[C@]2(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1
InChIKey: SCLLZBIBSFTLIN-OOAKBQILSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): N[C@@H]1CCCC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: VWHLRFGLXDKOAV-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.51, ALogP 4.02, HBA 7, HBD 2, PSA 96.61, QED 0.62
Compound (SMILES): Cc1cc(C)nc(Nc2nc(C)c3ccc4c(c3n2)CCCC4)n1
InChIKey: UQWXCHPQGCFGRC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by SPR analysis
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.41, ALogP 3.97, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2sc(N)nc21
InChIKey: WUTFJBAGJBYCHN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.45, ALogP -0.52, HBA 10, HBD 1, PSA 119.35, QED 0.63
Compound (SMILES): CCCCNC(=O)C(CCCC)NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2
InChIKey: NKCDXVMPWHAJNL-UHFFFAOYSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.54, ALogP 3.68, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): N#C/C(=C/C(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1)C1CC1
InChIKey: XUAVCXINBQWRAV-YZIPPPLESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.51, ALogP 2.98, HBA 8, HBD 2, PSA 142.4, QED 0.36
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: SZPOIQZUDFAZMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(C(=O)NO)cc1
InChIKey: CKWZWIJIPBBRGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6683 nM (pChEMBL 5.170000076293945)
Descriptors: MW 300.31, ALogP 1.74, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)c2C)c1
InChIKey: JIOFJKXCQWDCIX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.68, ALogP 3.77, HBA 9, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1Br
InChIKey: VIFREKRENFQVJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.29, ALogP 5.37, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCc1sc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)nc1-c1ccccc1
InChIKey: XTWLRMXVIARWFU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 10.85 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.56, ALogP 6.26, HBA 7, HBD 1, PSA 56.27, QED 0.38