lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2C)cc1
InChIKey: ATOHEPXVJYTIFR-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.43, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)/C=C/C(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: GSTWXWCDZCQULF-GDQBKFGPSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 882.96, ALogP 3.68, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1sccc1C
InChIKey: NAXOHZXAVASIPN-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.45, ALogP 2.51, HBA 5, HBD 1, PSA 92.83, QED 0.85
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: WKOASWASCLNPSI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 24690 nM (pChEMBL 4.610000133514404)
Descriptors: MW 607.6, ALogP 6.21, HBA 9, HBD 4, PSA 168.08, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)CCCCN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ARNAAOGNMLSYSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.6, ALogP 3.95, HBA 7, HBD 2, PSA 86.28, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ccccc2-c2ncnc3[nH]cnc23)c1F)c1ccoc1
InChIKey: BSCUTTTWXKRIFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.45, ALogP 4.44, HBA 7, HBD 3, PSA 125.8, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c2C)c1
InChIKey: UWLUETXVZQPQJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.63, ALogP 3.85, HBA 9, HBD 1, PSA 99.97, QED 0.45
Compound (SMILES): [N-]=[N+]=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HORLJJLRXNPEAO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.46, ALogP 0.29, HBA 3, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccccc1F
InChIKey: SMZDJOSANOVCSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.54, ALogP 4.67, HBA 4, HBD 2, PSA 55.81, QED 0.45
Compound (SMILES): COC(=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)OC)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ITYIDULCNVBRMW-AQQBKGSASA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 706.8, ALogP 2.75, HBA 8, HBD 2, PSA 151.42, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1)NO
InChIKey: GXJPTTKPZKTSNQ-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 393.49, ALogP 2.85, HBA 4, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): CCCn1c(=O)c(C2CCN(C(C)=O)CC2)cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnc21
InChIKey: QHJORKHOXGOXPD-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.57, ALogP 4.7, HBA 7, HBD 2, PSA 106.14, QED 0.46
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIKey: JQIPCTNGEWVYNF-GBPDURFGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 625.8, ALogP 6.41, HBA 8, HBD 1, PSA 109.39, QED 0.13
Compound (SMILES): Cn1c(Br)ccc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
InChIKey: AYYYGOTXIBTRRU-YAVSXTQASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 636.35, ALogP 1.42, HBA 8, HBD 7, PSA 184.03, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1
InChIKey: UABTZMQNIWDHGQ-JGNAJVFASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 799.43, ALogP 5.6, HBA 10, HBD 2, PSA 139.76, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: CVJOCSJTEDJDMM-QRFFDHBKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125I]BHSP binding to neurokinin receptor 1 in rat brain synaptosomes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1252.51
Compound (SMILES): CN1C/C(=C\c2ccc([N+](=O)[O-])s2)C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])s3)C2C1
InChIKey: XSUNKMNFCMDQJS-SDNWHVSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.56, ALogP 5.19, HBA 9, HBD 0, PSA 105.12, QED 0.37
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1c(F)cccc1F
InChIKey: OCHNRRFGAFOJSZ-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 396.42, ALogP 3.86, HBA 5, HBD 2, PSA 77.81, QED 0.7
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MKYQMMDVLDQGTD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471, ALogP 5.97, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): CCCCCCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NCSMPPWDLBEFRJ-KKYXJMJZSA-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 = 297.85 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.56, ALogP 6.2, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): Cc1cn(-c2cccc(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: CXSICEXKLUHLDZ-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1
InChIKey: WEQSOZXIXPNDJW-MRDQGFSESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of poly His-tagged BRD4 BD1 (unknown origin) (71 to 94 residues) by BROMOscan assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 471.56, ALogP 5.4, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(CCOc2ccc([N+](=O)[O-])cc2)NC)cc1
InChIKey: FCBGXWQSWZDDJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.77, HBA 6, HBD 1, PSA 93.94, QED 0.52
Compound (SMILES): COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1
InChIKey: QBFWHUJFTCYQOE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-DPro-Phe-Arg-AFC as substrate
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.99, ALogP 4.09, HBA 7, HBD 2, PSA 102.65, QED 0.32
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2C)c1
InChIKey: DPEOIYHRUJFIKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.47, ALogP 3.85, HBA 7, HBD 2, PSA 98.5, QED 0.62
Compound (SMILES): C=C[C@@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: APKOMUKVJQRPHO-NSOVKSMOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): O[C@@H](CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
InChIKey: FRVKKFLTBQINJK-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human C-terminal 6His-tagged PDE4D catalytic domain using cAMP as substrate
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 437.49, ALogP 3.17, HBA 7, HBD 1, PSA 68.98, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c(F)c1F
InChIKey: FYTQBNSBWFIQMB-UHFFFAOYSA-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 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(-c3nnco3)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VISFMAFQFDLJME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 593.69, ALogP 4.97, HBA 11, HBD 2, PSA 126.47, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCC3CCCCC3)c2c1
InChIKey: IEQYQCNEQRTKFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.45, ALogP 4.79, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4cccc(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: KOMIJXUSHSWIRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) using GGEAIYAAPFKK as substrate in the presence of ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.57, ALogP 4.61, HBA 8, HBD 2, PSA 74.14, QED 0.41
Compound (SMILES): Cc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1C
InChIKey: QAZNHPXJTDSWSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.43, ALogP 0.97, HBA 4, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): O=C(O)c1ccc(CSc2nc3cc(F)c(Oc4ccc(F)cc4)cc3[nH]2)cc1
InChIKey: BBASZYFNPJOYPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) after 5 mins by colorimetric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.42, ALogP 5.62, HBA 4, HBD 2, PSA 75.21, QED 0.4
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cccc(Cl)c4n3)o2)cc1
InChIKey: CXNOQMPQAQHAEQ-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 73350 nM (pChEMBL 4.130000114440918)
Descriptors: MW 405.88, ALogP 6.86, HBA 3, HBD 1, PSA 63.33, QED 0.38
Compound (SMILES): Cc1nc2cc(Nc3nc(Nc4cc(C5CCC5)[nH]n4)c4ccccc4n3)ccc2[nH]1
InChIKey: PSSCERKRMLZBSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 410.49, ALogP 5.29, HBA 6, HBD 4, PSA 107.2, QED 0.31
Compound (SMILES): CC#CCOc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIKey: LCKYYSKTNQEXJQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 387.41, ALogP 4.65, HBA 4, HBD 1, PSA 55.49, QED 0.51
Compound (SMILES): CC(C)n1ncc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)cc21
InChIKey: AVQIRVHYLSBTCP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 6.65, HBA 4, HBD 1, PSA 29.85, QED 0.37
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)N(C)C)c2C#N)cc1
InChIKey: WKKDZOOQOYFTAV-XMMPIXPASA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.58, ALogP 5.51, HBA 6, HBD 1, PSA 91.14, QED 0.36
Compound (SMILES): Cc1ncc(-c2nc3c(NC4(C)CC4)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: NNBYANZTLQEDDY-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.59, ALogP 4.1, HBA 10, HBD 2, PSA 109.57, QED 0.4
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: UMJJCRBHNLSKPZ-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 627.03, ALogP 1.9, HBA 12, HBD 3, PSA 170.07, QED 0.27
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc5c(F)c(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1
InChIKey: HKJHTRYPMWVSNX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 584.74, ALogP 5.02, HBA 9, HBD 2, PSA 85.58, QED 0.31
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCNCC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: OFTPJJQOSAQCHL-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 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.39, ALogP 3.13, HBA 6, HBD 1, PSA 68.77, QED 0.8
Compound (SMILES): COC(=O)c1cccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)c1
InChIKey: AFUSXRUYBQFNGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) at 100 mg/mL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.49, ALogP 2.86, HBA 7, HBD 3, PSA 125.96, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccn(C)c5c4)nn32)CC1
InChIKey: WJZXXTJGPNFBSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 462.55, ALogP 2.93, HBA 7, HBD 2, PSA 107.41, QED 0.57
Compound (SMILES): Cc1cccc(CN2CC=C(/C=C/c3ccc4c(Cl)cc(Cl)c(O)c4n3)CC2)c1.Cl
InChIKey: WECGJPLOFASEPS-IPZCTEOASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.36, ALogP 6.4, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3ccc(Cl)cc3)cc12
InChIKey: LCMWUFLTMJGHMS-PNQUVVCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 (unknown origin)
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 482.85, ALogP 7.32, HBA 5, HBD 1, PSA 67.74, QED 0.22
Compound (SMILES): OC1(c2ccccc2)C=C(c2ccccc2)CO1
InChIKey: SBLNQDAYHCHDTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): COc1ccc(C2=CN(c3cccc(OC)c3)C3N=CNC(=O)C23)cc1
InChIKey: PSAHWTNNGCHIFH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of full-length human PFKFB3 (1 to 520 residues) incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.39, ALogP 2.67, HBA 5, HBD 1, PSA 63.16, QED 0.92
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: CBNZTDULZKZFFM-KQRRRSJSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate assessed as inhibition constant
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.52, ALogP 3.35, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): CN(C)C(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCF
InChIKey: KTMMWFVUNFDDOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.43, ALogP 2.6, HBA 6, HBD 1, PSA 84.42, QED 0.8
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)c(Br)c1OC
InChIKey: VJNCSLQCBKBXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat 5-HT2A expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.36, ALogP 4.99, HBA 3, HBD 2, PSA 46.28, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)Cc2nc(N3CCC(C(=O)NS(=O)(=O)Cc4ccccc4)CC3)c(C#N)cc2C1
InChIKey: NLJJBXZIVNGFNU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.63, ALogP 2.79, HBA 8, HBD 1, PSA 129.46, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)[C@@H]2CC[C@@H](O)C2)c1
InChIKey: AMOBEFCWUAKOSI-SJLPKXTDSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 402.45, ALogP 3.5, HBA 5, HBD 3, PSA 104.21, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: UQJTZVKNDAEHNW-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 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.62, ALogP 5.68, HBA 6, HBD 2, PSA 79.38, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NCn1[se]c2ccccc2c1=O
InChIKey: MWOBNUZBAFCVJM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 327.24
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2F)cn1
InChIKey: UUFIEDRPFIIXAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.38, ALogP 2.16, HBA 7, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)c1
InChIKey: SAGJHDVBNHBATA-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 = 39.02 nM (pChEMBL 7.409999847412109)
Descriptors: MW 480.45, ALogP 8.65, HBA 5, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): CC(O)(CCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: KWTUYGCTUXGJPC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.48, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: FZQRBAMCPZQTGZ-DTJKUYOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.53, ALogP 4.8, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O
InChIKey: LZDGIDYFMBOZLA-DKWPCZOMSA-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 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1093.36
Compound (SMILES): Cn1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1CC1COC(=O)C1.O=C[O-].O=C[O-]
InChIKey: ISGOENMILRBWBB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M4 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 574.77, ALogP 4.53, HBA 5, HBD 0, PSA 72.49, QED 0.1
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
InChIKey: TWQITRVFICFRMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 653.88, ALogP 6.63, HBA 7, HBD 3, PSA 112.35, QED 0.18
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1
InChIKey: FEHNGLTZZUWFCH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 462.5, ALogP 4.05, HBA 5, HBD 4, PSA 94.73, QED 0.35
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: ZTRNPELRQKTBKG-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 732.79, ALogP 5.45, HBA 12, HBD 2, PSA 196.98, QED 0.11
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N4CC(F)C4)cc(C#N)cc23)cc1Cl
InChIKey: UDIAENDKZVMSEJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 426.88, ALogP 4.03, HBA 6, HBD 2, PSA 81.41, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: BPGPHDMDOCLZQQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.44, ALogP 5.36, HBA 7, HBD 1, PSA 66.29, QED 0.39
Compound (SMILES): CC(=O)Nc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnc2n(C)c1=O
InChIKey: PRGQJVWAGFLDLJ-SECBINFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.4, ALogP 3.06, HBA 7, HBD 3, PSA 114.93, QED 0.56
Compound (SMILES): COc1ccc2oc(-n3ccc4ccccc43)cc(=O)c2c1
InChIKey: ZUPKTVKFGINCIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 291.31, ALogP 3.75, HBA 4, HBD 0, PSA 44.37, QED 0.56
Compound (SMILES): CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
InChIKey: NIGGKHQHUNJNPM-GLIUTLDMSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: JNDQJHYCXHQOOR-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 438.58, ALogP 7.57, HBA 5, HBD 0, PSA 33.2, QED 0.26
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](Br)C(OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: SBDKRDXBUNVRFV-ZJMSKHNPSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.39, ALogP 3.27, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(N)cc1
InChIKey: LZUBFEWJFXQANE-DRZSPHRISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.31, ALogP 0.6, HBA 4, HBD 2, PSA 96.14, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: LFGYCFHPNSZFJR-CIAFOILYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immune assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.41, ALogP 3.62, HBA 5, HBD 4, PSA 102.15, QED 0.5
Compound (SMILES): COc1ccc([Te]CC(C)N)cc1
InChIKey: GVZRIDYADGWAAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.84
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: GLZFYFIYELIYFY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) using FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 as substrate incubated for 4 hrs by fluorescence polarization competition assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 1127.63
Compound (SMILES): C[C@]12CCC(=O)C=C1C(N=[N+]=[N-])=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YECIQXFCQCLTMU-IEVKOWOJSA-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 = 4549.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.41, ALogP 4.5, HBA 3, HBD 0, PSA 82.9, QED 0.4
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(O)(c3ccccc3C(=O)O)CC2)c1
InChIKey: OPPQPMWDSDAYMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of CCR8 mutant (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 433.5, ALogP 4.67, HBA 5, HBD 2, PSA 79.23, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccs2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: GCCIOIMNXCNREZ-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 574.62, ALogP 4.94, HBA 9, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): CCCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: ZWMBILSXWJDTFK-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at FFA2 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 252.29, ALogP 1.88, HBA 4, HBD 2, PSA 78.86, QED 0.82
Compound (SMILES): O=C(c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)N1CCC(F)CC1
InChIKey: JELFJCHCBUKLFJ-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.42, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1cc2occ(CNCCNCc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: HHDGCJAXWIVSFU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF-alpha assessed as dissociation constant by ELISA assay
Measurement: Kd = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 519.57, ALogP 6.25, HBA 5, HBD 2, PSA 59.2, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1CC1CCCCC1)c1ccc(-c2nnn[nH]2)cc1F
InChIKey: DMDOGVYSJUFPNN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.99, ALogP 6.79, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
InChIKey: IBRAYHGZVRBRCQ-WGOQTCKBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.45, ALogP 4.14, HBA 4, HBD 1, PSA 69.95, QED 0.41
Compound (SMILES): O=C(CCl)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: ZHCRJPWRXDWSOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 286.72, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cl.NS(=O)(=O)Nc1cccc(-c2ccnc3c2CN(C2CC2)C(=O)N3)c1
InChIKey: FZJJZAKWQMXZGN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 7463 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.41, ALogP 1.87, HBA 4, HBD 3, PSA 117.42, QED 0.77
Compound (SMILES): COc1ccc2nc(-c3cn(Cc4ccc(F)cc4)nn3)sc2c1
InChIKey: CZQWCGSHOBYJRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 340.38, ALogP 3.75, HBA 6, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Cc1ncncc1-c1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(OC3(C)CC3)c2n1
InChIKey: YMFBXOXOTOWTDW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.57, ALogP 3.93, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)cc1
InChIKey: GDERITVFZCCXDS-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 401.51, ALogP 5.9, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): CC(N)C[Se]c1ccc(F)cc1
InChIKey: SZHUPJVVCOSHEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 232.16
Compound (SMILES): CCCCC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: LQQARDRENCQMHF-DTYXXFCWSA-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 = 63.97 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.52, ALogP 5.07, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(Cl)ccc5O)cc(C)c4n3)cc2)CC1
InChIKey: KVRHNPBNMURREE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 609.2, ALogP 5.68, HBA 9, HBD 2, PSA 111.55, QED 0.23
Compound (SMILES): CCC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: DXVVNAGMBKZTOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.5, ALogP 3.31, HBA 7, HBD 2, PSA 123.04, QED 0.51
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: JPWDUFOMUUBQKH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged Pk13 TE domain expressed in Escherichia coli BL21 (DE3) pLysS cells using 4-methylumbelliferyl heptanoate as a fluorogenic susbtrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.45, ALogP 4.15, HBA 4, HBD 2, PSA 65.71, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)cc(OC)c2)c1C
InChIKey: YDTNPHOPUDFLPG-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1
InChIKey: XGWTYMRRVDFIEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE 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 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 312.41, ALogP 2.63, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): Cc1cc(SC(=O)O)c(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)cc1C
InChIKey: YLXNVZBSUVRRED-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 32P-labeled 63-mer F-DNA substrate preincubated for 5 mins followed by substrate addition and measured after 45 mins by autoradiography
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.49, ALogP 3.74, HBA 7, HBD 4, PSA 137.07, QED 0.44
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1cccc(-c2ccccc2)c1
InChIKey: ALJGMGMBGGYSGN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.52, ALogP 3.9, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)c3ccc4ccccc4c3)ccc2C1
InChIKey: HDGBCKBHQWGBIH-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.42, ALogP 3.34, HBA 2, HBD 3, PSA 82.21, QED 0.49
Compound (SMILES): O=c1c(=O)n(C2CCCC2)ccn1Cc1cc(-c2ccccc2)no1
InChIKey: WDRUDQPVNYREKP-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.38, ALogP 2.83, HBA 6, HBD 0, PSA 70.03, QED 0.69
Compound (SMILES): CCn1nnc(-c2sc(-c3ccc(O)cc3)nc2O)n1
InChIKey: HNFAIJSQWMIWJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 289.32, ALogP 1.89, HBA 8, HBD 2, PSA 96.95, QED 0.76
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OCC(C)C)c1
InChIKey: RJSVAGWQVPBTHV-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 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 632.81, ALogP 4.69, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): CC(C)COc1cc2ccccc2nc1N
InChIKey: NXTQQVOOZUSZRE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 216.28, ALogP 2.85, HBA 3, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4cc(C(=O)NC(C)C)ccc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: UUEZJNPFZLJTLU-RUZDIDTESA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 622.79, ALogP 6.73, HBA 6, HBD 2, PSA 110.16, QED 0.18
Compound (SMILES): CC1=NC2NC(CC(F)(F)F)=NN2C(Nc2ccc(C(F)(F)F)nc2)=C1
InChIKey: AXPSUXKUVMEGIU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium vivax
UniProt: O02604
Assay: Inhibition of Plasmodium vivax dihydrofolate reductase measured after 48 hrs
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.28, ALogP 3.28, HBA 6, HBD 2, PSA 64.91, QED 0.79
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(COc2ccccc2)cc1
InChIKey: DAAPZPYCMPIUPQ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.51, ALogP 4.95, HBA 3, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](O)C(N=[N+]=[N-])[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CGAOWDGAVRHZJD-WXRCBICNSA-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 = 3026.91 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.43, ALogP 3.35, HBA 4, HBD 1, PSA 103.13, QED 0.45