lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)cc2)CC1
InChIKey: BBTKCHZJFHGQBS-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 447.49, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): CCN(Cc1cc(C)n(CC2(C#N)CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: DEKUOCRSJJSHDK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.41, ALogP 3.63, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): O=C(OCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: RNTBYVJGJXERSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.45, ALogP 3.8, HBA 5, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2c(OC)cccc2OC)c1C
InChIKey: NICLOWVEPUBBIS-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): O=C1NC=NC2C1C(c1ccccc1)=CN2c1ccc(Br)cc1
InChIKey: WUOIZGCHLJYDJH-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.23, ALogP 3.41, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: NZZGISWVQNBYTF-IFZQRFIDSA-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 727.11, ALogP 7.52, HBA 8, HBD 3, PSA 127.81, QED 0.1
Compound (SMILES): NC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](N5C=NC6C(=O)NC(N)=NC65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)C(=O)N1
InChIKey: APDCWWDAKYCZGK-DCNAHEOSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING assessed as dissociation constant
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 694.45, ALogP -5.86, HBA 20, HBD 8, PSA 336.6, QED 0.12
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIKey: FVGQYMMEDQZFPR-SSEXGKCCSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 776.58, ALogP 6.07, HBA 7, HBD 5, PSA 183.24, QED 0.05
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cc(O)c(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)cc2O)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: WPHNSRGSFCBFDH-QCYAXKCHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 941.1, ALogP 5.16, HBA 8, HBD 6, PSA 197.48, QED 0.08
Compound (SMILES): Cn1nccc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
InChIKey: ZWHCMVXQPVCTBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(Br)n2)cc1
InChIKey: DUJQFXYONMWKKK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 44.14 nM (pChEMBL 7.360000133514404)
Descriptors: MW 297.11, ALogP 1.21, HBA 5, HBD 2, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(C#N)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: ZKYUZVDXVLAZTP-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 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 419.49, ALogP 4.82, HBA 6, HBD 2, PSA 95.21, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(F)c(Cl)c3)cc12
InChIKey: SGFLROYILRSVNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.97, ALogP 4.87, HBA 7, HBD 2, PSA 77.38, QED 0.37
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)ccc1Nc1nn(C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BCBXSLRXJYDVJT-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 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 596.69, ALogP 5.32, HBA 9, HBD 3, PSA 142.62, QED 0.24
Compound (SMILES): Cc1cccc(C)c1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: ZSZVIDHGILXEHT-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.41, ALogP 3.85, HBA 4, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3CC[C@H]2CN3)n1
InChIKey: CYEKQONQZSCJHX-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 505.53, ALogP 3.51, HBA 8, HBD 2, PSA 97.2, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(SC#N)c(NC(=O)c2ccco2)s1
InChIKey: JNCXDHJESZUKOC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.37, ALogP 3.34, HBA 7, HBD 1, PSA 92.33, QED 0.52
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(N(C)C)c3)nc2O)n1
InChIKey: XSUBYTGYGYRQGU-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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 316.39, ALogP 2.26, HBA 8, HBD 1, PSA 79.96, QED 0.8
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCF
InChIKey: HQMGVAKVJOQQPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.4, ALogP 2.26, HBA 6, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccncc5)CC4)ncnc13)CCCC2
InChIKey: LWWJUPLADHFZFX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.49, ALogP 2.4, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)c3ccc(Cl)cc3)ccc2C1
InChIKey: VSFGFQYYIOCODI-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.8, ALogP 2.84, HBA 2, HBD 3, PSA 82.21, QED 0.59
Compound (SMILES): COc1cc2ncnc(Oc3cccc(C(=O)Nc4ccc(F)cc4)c3)c2cc1OC
InChIKey: KCZZYUNCECGAJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met using poly tyrosine as substrate preincubated for 5 mins followed by substrate addition in presence of ATP and measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.41, ALogP 4.83, HBA 6, HBD 1, PSA 82.57, QED 0.48
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: JOBWDKPNGJKGRV-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 631.86, ALogP 4.94, HBA 7, HBD 3, PSA 109.16, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC5CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: QTVNJKDDNWPPBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 528.66, ALogP 3.5, HBA 10, HBD 2, PSA 104.34, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CAZYOEQAOTWMPB-MISNKYECSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human recombinant coagulation factor XIIIa
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1064.25
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: MENRGUAZSOWTNZ-SZXQPVLSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.44, ALogP 4.42, HBA 5, HBD 2, PSA 85.74, QED 0.5
Compound (SMILES): COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3ccc(O)c(OC)c3oc2c1
InChIKey: ALWFXBDNUMSZJP-ZMKOKQNLSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 450.4, ALogP -0.15, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccc(OS(=O)(=O)F)cc4)cc3F)o2)cc1Cl
InChIKey: CHLUESHKWPUEQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.89, ALogP 6.07, HBA 7, HBD 1, PSA 105.22, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
InChIKey: YIZPCOSGVJNHMW-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 488.57, ALogP 3.48, HBA 7, HBD 3, PSA 127.17, QED 0.34
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CCC2)c1
InChIKey: DZDZSVFHIFHEGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.43, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cc[nH]c5c4)n3)cc2)CC1
InChIKey: WHJBIHGNMMEXIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.4, ALogP 4.96, HBA 6, HBD 3, PSA 72.11, QED 0.38
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCC[C@H](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)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZUGKQYDDDKTAEC-CCWVTOFWSA-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 915.15, ALogP 5.63, HBA 6, HBD 4, PSA 157.02, QED 0.13
Compound (SMILES): CCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: TWRCMGFYUXAHGS-VAWYXSNFSA-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.33, ALogP 3.66, HBA 3, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): O=C(O)[C@H](CCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: DDOXVHFCWFATRN-KRWDZBQOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of recombinant human IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate measured after 45 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.52, ALogP 2.6, HBA 7, HBD 4, PSA 131.51, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(CO)CO)nc2N2CCC3(CC2)CC3)c1)C(F)(F)F
InChIKey: WVFKLBXKVKFORP-INIZCTEOSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 571.62, ALogP 2.71, HBA 8, HBD 5, PSA 143.89, QED 0.29
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc13)CCCCC2
InChIKey: WMHPTFSUJWBSCV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 390.45, ALogP 2.58, HBA 7, HBD 0, PSA 91.19, QED 0.67
Compound (SMILES): COc1ccc(Nc2cnnc(-n3c(C4CC4)nc4ccccc43)n2)cc1
InChIKey: NAULWBRGVXOQCR-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 358.41, ALogP 3.84, HBA 7, HBD 1, PSA 77.75, QED 0.58
Compound (SMILES): CCO/C(O)=C(\C#N)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: OQWWPKBLSFNXQF-GZTJUZNOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.29, ALogP 2.35, HBA 7, HBD 1, PSA 119.89, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: BHSGVFFDBSTANJ-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.76, ALogP 4.63, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C#CCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: KUXJYXPGYUJWCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.95, ALogP 6.49, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(C(=O)c5ccc(F)cc5)CC4)c3)n2)cn1
InChIKey: OPPZOXFJKGKBKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.52, ALogP 5.18, HBA 6, HBD 0, PSA 81.35, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)c(Cl)c3)C[C@@H]21
InChIKey: WUFNYTJVPNYFBX-ZUFXTUFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 496.39, ALogP 2.07, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1nn(-c2ccnc(Cc3cc(F)cc(OC(F)F)c3)c2)c2c1C(=O)NCC2
InChIKey: MVAUGYGNLFBWQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.38, ALogP 3.19, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)ccnc1-c1nc2c(s1)CN(C1CCC(C(=O)O)CC1)CC2
InChIKey: CQXFQZCRJLGRJC-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 433.58, ALogP 5.18, HBA 5, HBD 1, PSA 66.32, QED 0.61
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCN
InChIKey: OIYYETCFCIAZSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.91, ALogP 4.49, HBA 5, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1OC
InChIKey: BEPQKAFKFDCXTR-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C(C)=O)cc1
InChIKey: FYOVBYYSXAFKPD-XWCJZXPJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4886.52 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.63, ALogP 5.79, HBA 4, HBD 0, PSA 58.97, QED 0.56
Compound (SMILES): CCN(c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cc1)C1CCOCC1
InChIKey: BFPDITIHMIIHRE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as inhibition of kynurenine production incubated for 30 mins by microplate reader based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.95, ALogP 4.99, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O
InChIKey: NATBJNOLJXJRBB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14272
Assay: Inhibition of rat recombinant plasma kallikrein using Z-FR-AMC as substrate assessed as inhibition constant by fluorescence plate reader analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1655.95
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(F)cc1
InChIKey: AFNFPFBVNFWBSO-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 366.39, ALogP 4.74, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIKey: ZITXSFAYYFSSIT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 631.64, ALogP 4.69, HBA 9, HBD 2, PSA 144.36, QED 0.25
Compound (SMILES): Cc1c(-c2nc3c(s2)CNCC3)cccc1-c1cccc2c1cnn2C
InChIKey: POFALFYNAGKOSS-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 360.49, ALogP 4.32, HBA 5, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)O)CCC(=O)N2CC(=O)NC[C@H]1CC[C@H](Nc2nc3ccccc3[nH]2)CC1
InChIKey: SXUVGBBNFRFEFN-UQTQIZBZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells measured after 4 hrs by Cell adhesion assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 533.63, ALogP 4.04, HBA 6, HBD 4, PSA 136.65, QED 0.33
Compound (SMILES): O=c1ccc2ccc(Cc3cc4ccc(O)cc4oc3=O)cc2o1
InChIKey: WZZZPYPTPQKMAB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.3, ALogP 3.2, HBA 5, HBD 1, PSA 80.65, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])OCc1ccccc1.[Na+]
InChIKey: VFYODHDNARQKEF-SJZJPLIYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli using Dabcyl-KTSAVLQ/SGFRKME(Edans) as substrate by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.58, ALogP 0.74, HBA 7, HBD 5, PSA 171.13, QED 0.27
Compound (SMILES): CCCCN/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MAWREDFCHYEUJV-WQVKNQJISA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.58, ALogP 2.85, HBA 9, HBD 2, PSA 128.23, QED 0.31
Compound (SMILES): Cc1cnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc2c1
InChIKey: CECOLGNBXMBLOX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: QOQJVJROCYJTFE-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.59, ALogP 1.84, HBA 5, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc3cc(-c4cc(O)cc(O)c4CC=C(C)C)oc23)O1
InChIKey: YHQUYJYCQFUYJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.57, ALogP 7.93, HBA 4, HBD 2, PSA 62.83, QED 0.38
Compound (SMILES): CCc1c(-c2cccc(CN3CCOCC3)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: OAFJOHJSFZFEHL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.5, ALogP 4.1, HBA 5, HBD 2, PSA 71.61, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OC(C)(C)[C@H]3c2ccccc2)cc1
InChIKey: VJVHZGPGBNUIKD-MHZLTWQESA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): COc1ccccc1CCNc1nc(N)nc(COc2cc(C)cc(N3CCCC3=O)c2)n1
InChIKey: VUBLCPVKBQUOAL-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.53, ALogP 3.13, HBA 8, HBD 2, PSA 115.49, QED 0.51
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
InChIKey: XWXUPJBQAPNAKJ-BCRBLDSWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 701.87, ALogP 4.36, HBA 5, HBD 3, PSA 127.92, QED 0.13
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)C=C)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: MIHVEGNRMBQOSM-FFFHLZBFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 542.72, ALogP 6.96, HBA 5, HBD 0, PSA 69.67, QED 0.22
Compound (SMILES): Cn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
InChIKey: VOOBHNLRKAMWSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.46, ALogP 3.09, HBA 9, HBD 3, PSA 135.16, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)C[C@H]2NC(=O)[C@H](OCc1cccc(Br)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(Br)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OBYWZOSJDGNULF-UMJIWMCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 838.55, ALogP 4.63, HBA 9, HBD 5, PSA 163.65, QED 0.12
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(F)c(F)c1
InChIKey: PRBYMEWFAOXNCQ-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCCc1cc(N)cc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c(OC)c(OC)c1
InChIKey: DCSPGXGVKGIGQV-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of wild type Staphylococcus aureus DHFR
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.69, ALogP 6.31, HBA 6, HBD 2, PSA 103.17, QED 0.19
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: WGYIJLVIRQSKEY-QSWVLOPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 524.56, ALogP 5.75, HBA 5, HBD 1, PSA 62.24, QED 0.44
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCOCCCCOCCCCN)OC(=O)CCCCCCCCCCC
InChIKey: DOTNDQQUZWSEST-XPSQVAKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 760.18, ALogP 8.4, HBA 10, HBD 3, PSA 152.2, QED 0.04
Compound (SMILES): CCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: JKHLJKWNRKCHDG-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 408.5, ALogP 2.12, HBA 6, HBD 1, PSA 79.84, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: FRRIFMIEOOQTNW-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 528.55, ALogP 5.18, HBA 6, HBD 2, PSA 101.05, QED 0.41
Compound (SMILES): O=c1c2c(CO)ncn2c2ccccc2n1Cc1cccnc1
InChIKey: QKQHTYCAQMXZTP-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.32, ALogP 1.58, HBA 6, HBD 1, PSA 72.42, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cn(CCCCCCn3cccc(/C=C/C(=O)NO)c3=O)nn2)c1
InChIKey: KPORKSKGJAFCSV-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.48, ALogP 2.76, HBA 8, HBD 2, PSA 125.83, QED 0.22
Compound (SMILES): COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(F)CCCC4)c3)cc2nn1
InChIKey: HKRCUKAMVIATJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.49, ALogP 5.15, HBA 6, HBD 0, PSA 65.72, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1sc(Sc2c(Cl)cncc2Cl)nc1C(F)(F)F
InChIKey: JYOCKOOPAZYMAA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.38, ALogP 6.03, HBA 7, HBD 1, PSA 89.02, QED 0.44
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)c(Cl)c1
InChIKey: NZUKZWUQQSCTRU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 338.77, ALogP 4.58, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccn3cnc(C)c3c2)Cn2nnnc2N1C
InChIKey: CUNABHOMQDFCOZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 0.99, HBA 8, HBD 1, PSA 93.24, QED 0.76
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccc(C)nc3)cc21
InChIKey: JPGYINYMAURPDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccsc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: BAPPNNLRYSTWQE-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): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1OC
InChIKey: OOULPIRVDBSMDA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 648.81, ALogP 4.46, HBA 11, HBD 1, PSA 134.27, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIKey: LXCGWYXXEKPLAA-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 561.62, ALogP 1.52, HBA 11, HBD 0, PSA 114.51, QED 0.33
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: KHPCXQUTYUWQPF-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 488.64, ALogP 2.69, HBA 5, HBD 7, PSA 154.46, QED 0.16
Compound (SMILES): CCCCCCCNc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
InChIKey: GXLWWKGHMMTWQO-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.58, ALogP 5.79, HBA 5, HBD 2, PSA 68.76, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(-c4ccsc4)nc23)cc1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: COLIQJPMIHFWGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 523.55, ALogP 6.02, HBA 7, HBD 2, PSA 101.9, QED 0.28
Compound (SMILES): COC(=O)c1ccc(-c2c(C)c(O)c(O)c(C=O)c2COCc2ccccc2)cc1
InChIKey: UQYDEFHBHCKLFX-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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.43, ALogP 4.39, HBA 6, HBD 2, PSA 93.06, QED 0.34
Compound (SMILES): CN(c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: OLZZLZAVQDAWFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of human P13Kalpha
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.56, ALogP 1.49, HBA 10, HBD 1, PSA 126.49, QED 0.58
Compound (SMILES): N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCN23)c1
InChIKey: NVOUCUCJXNWNGM-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human recombinant CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.48, ALogP 3.75, HBA 5, HBD 0, PSA 62.94, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCc4ccccc4)cc3)c2cc1C(N)=O
InChIKey: QVVWGWAJNPOOGB-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 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.57, ALogP 4.54, HBA 8, HBD 3, PSA 133.39, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](CCC2CC2)NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cn1
InChIKey: OCQQXUKVVUOIHI-GOSISDBHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.56, ALogP 4.11, HBA 4, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): O=C(Nc1cncc(Oc2ccccc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RLTOZIYWOZGTNG-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.4, ALogP 3.87, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: OVVSJGFSBOUTQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.55, ALogP 5.93, HBA 5, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: YETBATXISUUFBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.55, ALogP 5.02, HBA 7, HBD 2, PSA 68.3, QED 0.45
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: MPTZCPVBMHMFLN-AWEZNQCLSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 583.02, ALogP 2.17, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): CNC(=O)c1cc(CNC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1
InChIKey: VRQGZVGFCPUFBJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 547.59, ALogP 2.49, HBA 7, HBD 4, PSA 155.15, QED 0.23
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1
InChIKey: XQHHDKZETDKMRK-OMCISZLKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.65, ALogP 3.53, HBA 3, HBD 2, PSA 63.55, QED 0.5
Compound (SMILES): CC#CCOc1ccc2cc(C(O)(c3cccnc3)c3ccc(Cl)cc3Cl)oc2c1
InChIKey: BSUSEFHHPQGAOV-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 438.31, ALogP 5.82, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc(N)cc2n1Cc1ccccc1
InChIKey: XIOGDQFJDIGVBD-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.39, ALogP 2.99, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
InChIKey: FQBGMJMVKCVJQM-DIRHWPBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin)
Measurement: IC50 = 52.03 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.03, ALogP 6.99, HBA 5, HBD 2, PSA 89.6, QED 0.13
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
InChIKey: IJIAQWLOVLXONP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4218 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.39, ALogP 4.76, HBA 5, HBD 1, PSA 81.28, QED 0.48
Compound (SMILES): CN1CCC[C@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: MGEVBIDQMYTWFL-LNLFQRSKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.62, ALogP 4.62, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(CCCC)CCCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JYFUQGVNGXQBON-DZOSJAHZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 643.91, ALogP 9.27, HBA 5, HBD 0, PSA 72.91, QED 0.18
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIKey: VSPREAHXCMZVOO-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.31, ALogP 2, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccccc4Br)CC3)nc12
InChIKey: LJXBAISVHPUCNX-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.23, ALogP 6.86, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-PYCFMQQDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCCC(=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: STWCYMDPKKAXGU-HKVUBSDVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.59, ALogP 5.58, HBA 4, HBD 0, PSA 60.44, QED 0.42